BEGIN IONS TITLE=GNPS2LIB0000000EVT0 PEPMASS=513.389893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT0 SCANS=3907 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-0f89-9800110000-445b50cf0d6ed5abcfba MS2_EXPLAINED_INTENSITY=0.9015 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04659652709961 6437.81591796875 56.049530029296875 63370.23046875 57.04148483276367 7242.84716796875 57.06992721557617 20274.8671875 60.85285186767578 5992.68798828125 61.01072311401367 15386.009765625 67.05435180664062 10225.3896484375 69.06993103027344 8627.3662109375 70.02890014648438 7330.31591796875 71.08560943603516 15721.0908203125 78.43251037597656 5664.0634765625 80.20620727539062 6438.43603515625 81.0699462890625 9632.3603515625 83.08562469482422 6250.85302734375 83.6810302734375 5702.236328125 84.04444122314453 935901.0 84.08084106445312 16729.30078125 85.02848815917969 23121.6484375 85.10123443603516 13276.7373046875 85.44239807128906 6084.20263671875 90.05497741699219 31736.75 95.085693359375 9759.8857421875 96.0444564819336 5800.017578125 97.0760498046875 5296.86279296875 97.10136413574219 5240.76904296875 97.19036865234375 5780.82763671875 101.11687469482422 5204.40576171875 102.05506896972656 776020.875 102.05815887451172 7042.06005859375 104.05305480957031 6621.94580078125 105.07000732421875 11739.9052734375 105.21522521972656 5809.97021484375 109.90513610839844 5294.83447265625 110.06027221679688 8088.9833984375 111.67411804199219 5416.04345703125 116.07081604003906 33441.25 122.73933410644531 4890.67822265625 130.05001831054688 62763.0546875 132.57606506347656 5793.19140625 133.0830841064453 5416.9609375 144.06561279296875 7378.65185546875 148.0605926513672 159199.125 148.09690856933594 5945.71044921875 155.5765838623047 5103.255859375 155.9582061767578 5499.123046875 157.62060546875 5160.0283203125 162.07630920410156 70164.359375 170.04554748535156 6467.6025390625 201.0876007080078 22263.626953125 219.09800720214844 14881.970703125 222.95980834960938 5891.57666015625 243.5203857421875 5175.2705078125 252.8843536376953 5624.7119140625 257.228759765625 6407.51416015625 302.2558898925781 5847.55859375 336.32757568359375 15916.0 352.3224182128906 8045.75537109375 366.3372497558594 26805.822265625 384.2864990234375 5473.55126953125 396.34722900390625 37183.8515625 419.3636779785156 6085.896484375 424.3423767089844 159766.453125 513.3721923828125 133731.59375 543.1010131835938 5729.27099609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT1 PEPMASS=600.451527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Met (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(21-20-24-34-31(32)33)29(38)36-27(30(39)40)23-25-41-2/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=QZKFWLSIPIXBKK-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT1 SCANS=3730 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-7501119000-a5d23980853a5d3e6149 MS2_EXPLAINED_INTENSITY=0.6064 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.13160705566406 7675.32275390625 66.82855224609375 126474.484375 67.05430603027344 40122.046875 68.049560546875 32002.955078125 68.89081573486328 6451.9990234375 69.06998443603516 14147.814453125 70.06517791748047 1078684.125 71.04918670654297 65184.7109375 71.06217956542969 16013.796875 71.06853485107422 161128.734375 71.08561706542969 44595.3359375 71.16083526611328 8368.345703125 72.08082580566406 86770.3359375 73.08419799804688 14878.9375 74.02371215820312 8051.583984375 74.06008911132812 581183.25 75.02635955810547 19122.421875 81.06991577148438 44235.22265625 83.08555603027344 9994.57421875 84.04444122314453 77055.5625 85.07608032226562 32571.880859375 85.10121154785156 34196.4921875 87.02635955810547 18375.337890625 88.07574462890625 31968.39453125 88.71196746826172 7388.66064453125 94.06522369384766 7435.421875 95.06047821044922 86223.4375 95.08557891845703 40801.01171875 96.04446411132812 11673.62890625 96.06380462646484 10892.578125 97.07611846923828 69481.4765625 98.06016540527344 34065.0859375 100.07572937011719 9959.080078125 101.29692077636719 6786.59765625 102.0550308227539 28715.40234375 104.05294799804688 148687.0 104.38516998291016 7530.35546875 105.06997680664062 10957.861328125 109.10122680664062 21108.12890625 109.46629333496094 7334.28369140625 111.09193420410156 10979.3857421875 112.0870590209961 328773.21875 113.07109069824219 24648.890625 113.08413696289062 11089.271484375 113.09042358398438 57295.79296875 114.10262298583984 62366.57421875 115.08672332763672 101059.0859375 116.07077026367188 96767.7578125 116.09001922607422 22594.130859375 117.07415771484375 14280.078125 130.0977020263672 60784.31640625 131.10081481933594 10344.14453125 133.03189086914062 145569.203125 139.08657836914062 10836.0654296875 141.98733520507812 8442.4814453125 150.05845642089844 401398.75 153.10240173339844 20096.095703125 158.09251403808594 115056.859375 159.0958251953125 13376.328125 170.45089721679688 8181.15966796875 175.11904907226562 50008.296875 176.12240600585938 17162.796875 184.0791778564453 21435.837890625 185.09249877929688 15996.8876953125 188.15443420410156 9037.0634765625 190.0533447265625 13062.3232421875 193.63815307617188 8585.26953125 251.1063995361328 12467.1708984375 280.9583435058594 8731.0625 289.1335144042969 23451.03125 290.1363525390625 13341.716796875 309.85491943359375 8492.533203125 312.3264465332031 19764.65625 313.330322265625 42071.30078125 323.3184814453125 9174.2861328125 350.3420715332031 45682.15625 352.3207092285156 9798.0859375 368.35260009765625 122928.3203125 381.07080078125 7532.91064453125 396.34735107421875 228214.625 407.3828125 10404.0439453125 410.38189697265625 13330.9658203125 411.3666076660156 26040.255859375 430.45379638671875 8317.484375 435.37744140625 33447.7890625 439.3188171386719 7661.3671875 451.40130615234375 23937.96875 452.4041442871094 74743.078125 469.410400390625 50370.75390625 470.4148864746094 222316.046875 479.38494873046875 30570.50390625 527.387939453125 512543.75 527.4142456054688 13266.521484375 584.4269409179688 10739.0927734375 600.4529418945312 10512.318359375 601.455078125 3166232.75 602.4512939453125 46463.61328125 603.323974609375 8629.619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT2 PEPMASS=485.358459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h22H,2-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1 INCHIAUX=DMMUNJNHHUDXBD-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT2 SCANS=3678 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9100100000-06bb6746ba6e7fc584c8 MS2_EXPLAINED_INTENSITY=0.9294 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05432891845703 5376.18017578125 57.0699348449707 27166.40625 58.065208435058594 5363.09033203125 60.04443359375 3967.081298828125 67.05429077148438 9851.3330078125 69.06997680664062 5839.00341796875 70.02879333496094 40352.44921875 71.0855484008789 11051.546875 72.08088684082031 9821.017578125 74.02371215820312 4362.533203125 74.0600357055664 3256.985107421875 76.03933715820312 13755.4765625 81.06990814208984 12729.4501953125 83.08549499511719 8064.07763671875 85.03966522216797 13121.890625 85.10122680664062 6111.93212890625 88.03934478759766 523196.375 90.22499084472656 3024.771240234375 95.08564758300781 13624.66015625 97.10123443603516 7497.75830078125 99.21560668945312 3157.323486328125 109.10131072998047 6620.22900390625 110.02377319335938 52974.59375 114.74581909179688 2940.666259765625 116.03435516357422 3973.180419921875 116.3779525756836 3443.80419921875 119.95252990722656 2846.69091796875 123.23628997802734 3036.838134765625 127.0504150390625 5205.7861328125 131.04522705078125 7767.72802734375 131.11224365234375 2901.51904296875 134.04489135742188 13953.4775390625 143.725830078125 2761.818603515625 145.06100463867188 4585.4365234375 156.02932739257812 12149.3427734375 172.5421905517578 3444.40673828125 173.0560302734375 10075.5478515625 191.06649780273438 16624.48046875 295.29974365234375 6225.35986328125 322.53497314453125 2889.7646484375 325.5015563964844 3169.867919921875 341.97613525390625 3257.407958984375 352.3211364746094 6467.880859375 410.3267822265625 48321.09375 417.288330078125 2855.47998046875 467.37628173828125 4651.98388671875 485.3854675292969 28536.5390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT3 PEPMASS=529.403442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Ile (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(32)30-25(23-36)28(33)31-27(29(34)35)24(3)5-2/h24-25,27,36H,4-23H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=NJLDSJXQHLNUAR-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT3 SCANS=4652 ADDUCT=[M+H]+ EXACTMASS=528.39608 FORMULA=C29H56N2O4S SPLASH=splash10-005i-9300000000-65bbfed96c2eb3c5848e MS2_EXPLAINED_INTENSITY=0.9142 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699577331543 12562.99609375 58.99505615234375 70765.875 58.99596405029297 4986.572265625 59.55842208862305 2865.44384765625 60.04444122314453 3921.482666015625 60.5751953125 3042.613037109375 61.04558563232422 2985.77392578125 61.49344253540039 2787.715576171875 62.02585983276367 2772.76904296875 64.42691040039062 2910.884033203125 66.39640808105469 2887.4453125 67.05431365966797 8300.291015625 69.0699691772461 25652.544921875 71.08558654785156 13190.03125 72.04444122314453 4324.1630859375 74.06007385253906 17099.1171875 76.0215835571289 389313.15625 76.50426483154297 3108.17041015625 77.1369857788086 2681.4775390625 78.13492584228516 3335.43310546875 81.06993865966797 5904.7431640625 82.52635955810547 2943.427734375 85.1012191772461 5952.8037109375 86.09647369384766 352437.84375 87.09981536865234 6446.529296875 87.65145874023438 3139.000244140625 89.05967712402344 3505.06787109375 90.70907592773438 3654.094970703125 94.41287994384766 3129.6806640625 95.08565521240234 7309.14501953125 101.48789978027344 2847.912109375 102.12791442871094 7248.71337890625 105.0699462890625 9909.943359375 105.66670989990234 2751.50146484375 109.10125732421875 3214.258544921875 116.7862548828125 2759.9384765625 122.55847930908203 3652.447509765625 122.6626968383789 2728.2265625 125.95052337646484 3375.73681640625 127.18495178222656 3447.548583984375 132.09739685058594 4353.20458984375 132.10205078125 248456.96875 132.10537719726562 5689.47216796875 141.79527282714844 3253.152099609375 144.0841522216797 4315.43212890625 146.11764526367188 4744.14599609375 148.05364990234375 3293.2451171875 172.0791778564453 8833.40625 186.2157440185547 3476.34130859375 189.10585021972656 14249.40234375 189.3828125 2912.341552734375 218.5864715576172 2856.1943359375 226.47850036621094 3120.416259765625 235.1112823486328 10565.6884765625 238.1583709716797 2749.37890625 295.2996826171875 6833.78466796875 370.31427001953125 35095.6171875 398.30889892578125 28206.59375 412.2010498046875 3621.40771484375 511.3927307128906 9725.720703125 529.4019775390625 3567.648193359375 529.4559936523438 6653.23876953125 541.1088256835938 2987.668701171875 551.0516357421875 3173.004638671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT4 PEPMASS=627.447754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)39-31(24-25-33(37)41)35(43)40-32(36(44)45)26-28-27-38-30-22-20-19-21-29(28)30/h19-22,27,31-32,38H,2-18,23-26H2,1H3,(H2,37,41)(H,39,42)(H,40,43)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=JODLDFNQTLIMEX-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT4 SCANS=3958 ADDUCT=[M+H]+ EXACTMASS=626.44072 FORMULA=C36H58N4O5 SPLASH=splash10-001j-2900000000-75a115e41a374c0fd82d MS2_EXPLAINED_INTENSITY=0.9053 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.49164581298828 3199.40673828125 69.06993103027344 4735.52685546875 70.00930786132812 3253.9052734375 71.08552551269531 3319.69677734375 76.252197265625 2936.697021484375 81.06990814208984 3643.438232421875 82.44621276855469 3934.7548828125 84.04269409179688 4630.0771484375 84.0444107055664 207000.3125 84.08080291748047 31879.212890625 84.4527587890625 2964.996826171875 85.02837371826172 3740.963623046875 86.09644317626953 55749.85546875 87.84483337402344 2856.251220703125 88.11215209960938 16963.12109375 89.11555480957031 3815.301513671875 92.27791595458984 3217.1513671875 92.79804992675781 2578.810791015625 93.960205078125 2754.162841796875 95.08563232421875 4136.02734375 96.73277282714844 2683.264404296875 101.07102966308594 22489.970703125 102.05497741699219 7556.81884765625 103.45609283447266 2914.810791015625 104.05284118652344 18172.30078125 107.47091674804688 3140.744140625 115.05441284179688 17746.193359375 117.05738067626953 15435.994140625 118.06524658203125 8392.9072265625 129.10238647460938 22232.552734375 129.5293426513672 3085.42431640625 130.0500030517578 216836.25 130.05328369140625 6601.7275390625 130.0652313232422 72788.984375 130.08648681640625 5840.65576171875 131.61460876464844 2888.45703125 132.0808868408203 138929.1875 141.84584045410156 3115.30712890625 142.0652618408203 39551.9609375 146.0601348876953 9748.3271484375 147.047607421875 9681.9189453125 147.07652282714844 425306.875 159.09176635742188 327176.9375 160.07565307617188 15512.4873046875 164.0740966796875 55454.19140625 169.0760955810547 11592.6689453125 170.06011962890625 37015.07421875 172.0083465576172 2796.26904296875 175.25169372558594 3191.64306640625 183.40069580078125 3224.297119140625 185.6313934326172 2819.754150390625 187.08665466308594 20732.642578125 188.07078552246094 20590.55078125 200.0771026611328 3109.144287109375 204.45228576660156 3154.01708984375 205.57754516601562 2849.341796875 281.3017272949219 3216.55517578125 317.3036193847656 3154.931884765625 319.531982421875 3330.0517578125 333.15594482421875 4111.080078125 334.88311767578125 3095.872314453125 380.3887939453125 6491.98779296875 408.3841857910156 8713.2060546875 423.3941345214844 8133.68701171875 435.373779296875 7477.28466796875 453.38409423828125 82285.09375 463.3694152832031 6344.36669921875 466.1221618652344 3642.184814453125 481.37896728515625 44837.83203125 504.96240234375 3423.3134765625 523.4480590820312 4709.42578125 571.4630126953125 4240.52099609375 617.6838989257812 3854.67333984375 627.4309692382812 9224.5498046875 627.4849853515625 6643.6474609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT5 PEPMASS=627.447937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)39-31(24-25-33(37)41)35(43)40-32(36(44)45)26-28-27-38-30-22-20-19-21-29(28)30/h19-22,27,31-32,38H,2-18,23-26H2,1H3,(H2,37,41)(H,39,42)(H,40,43)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=JODLDFNQTLIMEX-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT5 SCANS=3448 ADDUCT=[M+H]+ EXACTMASS=626.44072 FORMULA=C36H58N4O5 SPLASH=splash10-03k9-1900001000-7101a03be182aa935fd4 MS2_EXPLAINED_INTENSITY=0.817 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.71662902832031 3107.70556640625 70.51542663574219 2676.94091796875 75.1632080078125 3157.98291015625 83.06044006347656 46338.6484375 84.0444107055664 5952.3837890625 84.080810546875 13590.2646484375 91.05429077148438 28030.044921875 93.04480743408203 38763.87109375 98.86859893798828 2759.610595703125 104.18041229248047 2900.905517578125 110.07142639160156 373674.40625 119.0492172241211 10405.5234375 121.039794921875 4519.06005859375 123.2396469116211 3121.729736328125 129.1023406982422 3167.939453125 132.12869262695312 2725.10986328125 136.07586669921875 51511.546875 136.83114624023438 2846.66162109375 138.05528259277344 4234.23388671875 154.9820098876953 2831.810302734375 170.09255981445312 197202.09375 183.33145141601562 3004.68115234375 183.54734802246094 2846.1455078125 192.14259338378906 3415.62548828125 213.85256958007812 2728.14013671875 288.7977294921875 3168.82861328125 289.4921569824219 4425.67822265625 333.1560363769531 5055.8388671875 348.3685607910156 3269.14208984375 364.3265380859375 2892.92626953125 404.36383056640625 10911.2685546875 432.35870361328125 23836.859375 457.5458984375 3589.981689453125 518.3192749023438 3891.255859375 525.8155517578125 2976.7080078125 578.9584350585938 4206.2880859375 609.4378051757812 10874.6337890625 627.4149780273438 5595.58056640625 627.4480590820312 111031.578125 627.4759521484375 2306.330322265625 627.510986328125 4732.794921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT6 PEPMASS=572.463623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ile-Glu (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h25-26,29H,4-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=FVUBUZQTBFQPKR-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT6 SCANS=4152 ADDUCT=[M+NH3+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-02g9-9400200000-4a729a7315469c5fe751 MS2_EXPLAINED_INTENSITY=0.9191 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.31522750854492 2874.86865234375 63.413658142089844 3264.07568359375 67.05429077148438 4319.13232421875 70.02877807617188 20961.533203125 70.0651626586914 25828.146484375 71.08563232421875 11322.7119140625 72.08082580566406 196150.015625 75.08118438720703 3654.834716796875 81.07001495361328 5408.3740234375 84.04447174072266 10489.62109375 84.08082580566406 45766.17578125 85.03971862792969 8271.2236328125 85.10130310058594 3796.706787109375 86.85993957519531 2852.653564453125 88.03935241699219 243884.3125 89.05972290039062 12226.4765625 90.95989990234375 3034.85009765625 95.08564758300781 9739.77734375 96.08100891113281 3426.374755859375 99.09187316894531 2905.612060546875 102.05512237548828 10978.4443359375 102.77600860595703 3209.5458984375 103.7016372680664 3070.042236328125 104.65528869628906 3302.734130859375 104.73820495605469 2748.853515625 110.02385711669922 6353.65869140625 113.52446746826172 2848.575927734375 118.08643341064453 172842.578125 120.08089447021484 8694.236328125 121.0842514038086 5269.3935546875 129.1024627685547 29613.17578125 133.0860137939453 6582.3369140625 142.08656311035156 7394.875 148.06044006347656 3399.78759765625 150.0584716796875 8182.8916015625 152.07078552246094 9478.568359375 158.35906982421875 2952.249267578125 164.779541015625 3291.71142578125 177.11192321777344 4281.99267578125 187.1075897216797 15171.650390625 227.3902587890625 3466.384765625 228.43492126464844 3273.356689453125 230.6885528564453 3275.834716796875 233.11361694335938 6628.1416015625 235.19033813476562 3031.924560546875 238.7730255126953 2921.81494140625 259.24298095703125 3162.890380859375 296.4444580078125 3500.012939453125 338.4846496582031 3328.380615234375 350.6067810058594 3423.367919921875 366.8759460449219 3181.518310546875 375.96685791015625 2849.24560546875 382.33209228515625 8617.30078125 396.359375 3126.73486328125 405.3826904296875 3367.778564453125 410.3266906738281 133255.734375 410.34454345703125 4979.3681640625 423.3952941894531 10769.1708984375 424.34344482421875 3075.26806640625 463.38970947265625 6021.89501953125 473.22869873046875 3356.58251953125 527.4055786132812 3948.66650390625 563.5222778320312 3291.8701171875 572.420654296875 9500.4990234375 572.4464111328125 7555.619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT7 PEPMASS=612.473528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)40-35(29(3)5-2)36(42)39-33(37(43)44)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,42)(H,40,41)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=KAVXQXAYFFLIOL-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT7 SCANS=4643 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-1900200000-34aeb593c988da932c1b MS2_EXPLAINED_INTENSITY=0.8548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.142822265625 2836.90869140625 67.1454849243164 3145.26416015625 69.0699691772461 10536.9111328125 69.125732421875 3414.48095703125 71.08553314208984 6420.994140625 72.08081817626953 5203.89501953125 81.0699234008789 4894.130859375 85.10124206542969 5241.92138671875 86.09650421142578 133270.859375 87.0998764038086 8305.6630859375 88.1121597290039 22439.671875 89.05973052978516 4780.25537109375 89.11546325683594 12151.19921875 91.05433654785156 5394.29736328125 98.5328598022461 2989.901123046875 104.0529556274414 5197.73681640625 104.47147369384766 3867.0654296875 105.06998443603516 3497.3369140625 107.04720306396484 3125.94775390625 110.07139587402344 14093.400390625 115.05436706542969 27922.984375 116.05770874023438 7603.857421875 117.05750274658203 22508.08203125 118.06096649169922 6901.19384765625 118.06533813476562 26228.345703125 119.06859588623047 4825.62060546875 130.06527709960938 116916.2265625 131.06866455078125 28902.0546875 132.08094787597656 227950.5625 132.1020050048828 9651.4775390625 133.03187561035156 5460.0986328125 133.084228515625 69694.921875 133.08705139160156 4977.06689453125 136.07579040527344 4186.5654296875 142.0652618408203 42699.37109375 143.06858825683594 23364.98828125 144.08096313476562 22554.517578125 145.0843048095703 6027.044921875 146.06016540527344 26771.515625 147.0636444091797 9267.25390625 150.0584259033203 12304.9873046875 151.4225311279297 3562.59521484375 156.0769500732422 4603.66552734375 158.09625244140625 3267.5263671875 159.09181213378906 605346.375 160.0593719482422 3128.427001953125 160.0757598876953 26742.97265625 160.088623046875 13741.51171875 160.0951690673828 237697.21875 161.07923889160156 6413.18017578125 169.07620239257812 34239.65234375 169.78817749023438 2916.44873046875 170.06024169921875 53047.87890625 170.0793914794922 10324.1396484375 171.06353759765625 14321.337890625 187.08676147460938 73702.15625 188.07081604003906 33810.1015625 188.08999633789062 27069.05859375 189.0741729736328 11034.326171875 202.08660888671875 6532.4111328125 205.0973663330078 5643.13330078125 213.378173828125 3211.681884765625 215.15435791015625 4130.02978515625 232.4697723388672 3241.7998046875 236.58993530273438 3414.716552734375 248.55580139160156 3655.8720703125 335.76409912109375 3886.706787109375 335.9587097167969 3505.39794921875 352.3214111328125 4597.68017578125 353.324462890625 7087.83984375 380.3892822265625 10086.423828125 408.3844909667969 16314.8662109375 436.377685546875 10525.599609375 453.3843078613281 58329.5234375 454.3876953125 213517.640625 464.3721923828125 12371.8671875 481.37957763671875 26895.443359375 482.3825378417969 114184.4609375 510.44927978515625 5325.16845703125 538.4459228515625 5505.1015625 600.1381225585938 3035.07958984375 613.3753051757812 3317.00537109375 613.4010620117188 17845.46484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT8 PEPMASS=563.405083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT8 SCANS=3672 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-000i-2900000000-7c1143af121c586ea1ba MS2_EXPLAINED_INTENSITY=0.9733 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044471740722656 28063.90234375 60.59964370727539 8550.0537109375 65.31800079345703 2896.255126953125 67.05432891845703 6470.61962890625 70.02880096435547 7204.6494140625 71.08565521240234 5093.72607421875 81.06989288330078 8134.5439453125 84.0807876586914 3233.646484375 88.03933715820312 4721.3525390625 91.05431365966797 439788.625 95.04936218261719 4083.48583984375 95.0857162475586 4310.9208984375 98.0965805053711 2857.6064453125 99.31208801269531 2896.90966796875 104.34976196289062 3501.474609375 106.05000305175781 16203.6005859375 106.47466278076172 2932.5078125 107.04930114746094 21771.009765625 108.08104705810547 3455.638427734375 109.06494903564453 12195.8896484375 109.75393676757812 3115.076904296875 110.07142639160156 3435.86669921875 115.74646759033203 2751.7021484375 116.03443145751953 7534.83837890625 117.29236602783203 2571.554931640625 118.06526184082031 23738.037109375 119.04933166503906 286366.59375 119.05340576171875 4286.17041015625 119.30794525146484 3186.854736328125 122.57991790771484 2777.89892578125 123.04431915283203 6473.9169921875 135.58628845214844 2652.84375 136.0342559814453 2837.156005859375 136.0758056640625 1492824.125 136.08241271972656 6341.953125 136.11798095703125 3060.6708984375 148.07566833496094 4335.2177734375 150.4349365234375 3117.577880859375 155.06008911132812 2731.556396484375 160.07579040527344 8525.3427734375 165.05479431152344 8353.1904296875 173.947509765625 2914.353759765625 182.08157348632812 3230.23388671875 183.40164184570312 3050.862548828125 188.0708465576172 4137.8076171875 216.9630584716797 3317.584228515625 234.0766143798828 4022.95849609375 250.52381896972656 3309.21533203125 251.1029510498047 36206.4765625 267.69976806640625 3119.13330078125 269.11334228515625 7602.20556640625 336.325927734375 7451.65966796875 352.3209228515625 3880.96435546875 430.3683166503906 113429.5234375 431.36956787109375 3385.1826171875 458.3633117675781 32418.59375 545.3954467773438 170367.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVT9 PEPMASS=563.405701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVT9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVT9 SCANS=3800 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-03di-3900210000-ac69c0eef7d322f1d100 MS2_EXPLAINED_INTENSITY=0.4766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044456481933594 284668.84375 62.6060791015625 44008.5390625 63.541019439697266 6568.90625 67.05427551269531 11995.5908203125 68.04951477050781 26929.921875 69.04489135742188 8853.87890625 69.06991577148438 7278.56494140625 70.06517791748047 18536.666015625 71.08555603027344 16042.8544921875 81.04480743408203 56529.12109375 81.06996154785156 6961.91796875 82.05256652832031 22349.10546875 83.06044006347656 618801.0625 84.08091735839844 7421.97265625 86.09645080566406 22977.650390625 88.21928405761719 6652.298828125 89.05974578857422 16032.8994140625 91.05431365966797 97084.515625 93.04277801513672 8595.568359375 93.04479217529297 527262.25 93.04754638671875 8700.822265625 95.04914855957031 24224.974609375 95.06047058105469 226228.984375 95.08552551269531 12283.8935546875 95.55951690673828 6079.59716796875 98.10066986083984 5523.67041015625 99.0553207397461 8505.2958984375 107.04914855957031 7910.556640625 110.07125854492188 4434897.5 110.07633972167969 18146.03125 110.08057403564453 8201.2001953125 111.0552749633789 23082.931640625 116.20941925048828 6091.251953125 119.04928588867188 91326.6953125 120.46660614013672 5614.12841796875 121.0398941040039 10684.744140625 121.06500244140625 9597.5576171875 123.04421997070312 114295.890625 133.08615112304688 9931.580078125 135.47219848632812 6781.06201171875 136.0758514404297 287209.46875 138.06642150878906 8942.5693359375 147.0442352294922 39687.56640625 156.076904296875 55992.265625 160.0757598876953 17673.328125 165.0547637939453 126217.046875 178.13404846191406 68739.65625 182.0760955810547 9995.0166015625 182.08135986328125 340611.125 182.0857391357422 5504.67578125 182.08668518066406 9158.318359375 184.2250213623047 5991.48681640625 188.07057189941406 9096.166015625 190.1736297607422 5811.16015625 205.0970001220703 6213.6083984375 214.55995178222656 6127.2158203125 223.108154296875 9929.87109375 223.15557861328125 41209.3125 231.5089874267578 5867.86083984375 251.1028289794922 8067.99365234375 251.15054321289062 28012.92578125 262.108642578125 7476.2255859375 269.1134338378906 7178.37109375 269.1611328125 116460.84375 323.71282958984375 6152.27734375 343.1375732421875 5840.09912109375 354.3367004394531 16308.0751953125 382.33135986328125 36816.89453125 388.36883544921875 25132.6875 398.094970703125 5940.4326171875 404.36376953125 521457.75 404.38861083984375 8961.5869140625 426.5724182128906 6320.73095703125 432.3587341308594 916275.6875 433.36328125 11173.6513671875 450.36932373046875 105032.890625 487.339111328125 6845.56103515625 501.76373291015625 5823.0283203125 545.3954467773438 47366.95703125 545.4420166015625 67594.9921875 553.0327758789062 6825.28564453125 563.4534912109375 987519.25 568.2639770507812 5908.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTA PEPMASS=527.405212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Asp (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h23-24,27H,4-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=GSNMKOVETQWLPH-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTA SCANS=4132 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-0079-9300010000-6bcc9405bca765591ecd MS2_EXPLAINED_INTENSITY=0.8554 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 40717.1328125 57.05730438232422 9194.66796875 57.0699462890625 55675.93359375 57.09883499145508 7781.7685546875 57.60404586791992 6999.2060546875 58.06511306762695 33958.0234375 58.598785400390625 24069.833984375 59.18321228027344 7470.578125 59.3895263671875 6387.19921875 61.01072692871094 46386.15234375 62.454315185546875 6893.31884765625 63.378692626953125 7249.357421875 66.73265838623047 6462.20458984375 67.05430603027344 22526.482421875 69.06993103027344 16033.0986328125 70.02877807617188 139750.453125 70.06507110595703 6805.0009765625 71.0855941772461 40241.953125 72.0682373046875 7835.228515625 72.080810546875 1250111.5 72.50077819824219 6937.1806640625 81.06990814208984 29560.09765625 82.0651626586914 23961.53125 83.08549499511719 14366.5390625 84.04442596435547 123062.515625 85.03962707519531 9251.7275390625 85.10123443603516 32974.7265625 87.05537414550781 13937.2958984375 88.03933715820312 1598628.0 92.00360870361328 6977.0966796875 94.0651626586914 24840.8671875 95.0855484008789 40052.28515625 96.0807876586914 11262.6943359375 97.10128021240234 9558.361328125 98.0237045288086 21916.06640625 99.09173583984375 33704.453125 100.71199035644531 6833.89599609375 102.05499267578125 29446.103515625 109.10124969482422 20940.88671875 110.023681640625 21427.443359375 111.0917739868164 20215.240234375 115.46923065185547 7124.6484375 116.07067108154297 20946.267578125 118.08248138427734 10031.08203125 118.08329010009766 11975.759765625 118.08638763427734 797243.375 127.08675384521484 51704.94140625 129.25010681152344 7179.7900390625 133.03176879882812 24109.533203125 133.0862274169922 7999.5654296875 137.76498413085938 6777.09130859375 141.10232543945312 10019.009765625 142.08631896972656 38044.203125 143.50015258789062 6803.7529296875 145.3951416015625 6723.37158203125 147.91395568847656 6794.85498046875 150.0582275390625 12112.8583984375 150.5157012939453 6438.81591796875 152.0707550048828 59672.9140625 162.07618713378906 10533.931640625 169.09735107421875 9153.05859375 173.0921173095703 11215.6201171875 173.40756225585938 6483.1376953125 176.0741424560547 18881.173828125 187.09088134765625 8796.4521484375 187.10769653320312 53787.8515625 189.2110595703125 7043.97314453125 190.738525390625 6844.88916015625 190.90811157226562 6521.17724609375 194.61819458007812 6235.7060546875 198.07611083984375 17787.306640625 215.1027374267578 9588.4921875 233.09559631347656 12475.9765625 233.11338806152344 43574.4140625 287.4305114746094 7624.12744140625 295.29925537109375 8496.3857421875 298.32476806640625 6638.05859375 314.92974853515625 7006.5712890625 322.3471984863281 8138.13671875 343.19061279296875 7000.1513671875 350.34185791015625 27507.220703125 382.33209228515625 12029.955078125 384.7751770019531 6714.8408203125 410.308837890625 8321.294921875 410.32672119140625 220448.703125 423.7087097167969 7439.44970703125 463.3888854980469 22799.513671875 467.7550964355469 7422.03564453125 481.3851318359375 11144.095703125 515.3209228515625 7097.30908203125 527.3877563476562 526313.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTB PEPMASS=372.260559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O4/c1-3-4-5-6-7-10-14(23)21-12(2)15(24)22-13(16(25)26)9-8-11-20-17(18)19/h12-13H,3-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=CWALKTCOYBTAQG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTB SCANS=741 ADDUCT=[M+H]+ EXACTMASS=371.25325 FORMULA=C17H33N5O4 SPLASH=splash10-00gi-9713000000-3c21a6f1a9f24b8e8f13 MS2_EXPLAINED_INTENSITY=0.8148 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.767356872558594 101100.03125 54.85519027709961 102372.40625 55.054325103759766 1164703.875 56.0495719909668 391129.4375 57.03365707397461 100364.4921875 57.05733871459961 100959.6796875 57.069950103759766 2913913.75 58.75162124633789 112074.6953125 60.05570983886719 372230.96875 63.499053955078125 104290.21875 67.05430603027344 427782.375 67.93013000488281 101015.109375 69.06999206542969 331729.84375 70.06520080566406 5589981.0 71.04920196533203 344692.25 72.07894897460938 146967.65625 72.07925415039062 158512.296875 72.08084106445312 13489335.0 75.1005630493164 108407.9296875 82.06520080566406 140653.109375 84.0808334350586 23648058.0 84.08373260498047 104184.3203125 85.06490325927734 144018.984375 92.17761993408203 100858.3984375 95.06050109863281 498502.4375 97.07611846923828 256273.65625 98.06015014648438 101993.3125 101.10747528076172 411164.84375 106.66902923583984 128606.3671875 109.10128784179688 165996.921875 111.09186553955078 298271.03125 112.07588195800781 499320.90625 112.08709716796875 1319238.125 113.07099914550781 165560.71875 114.10274505615234 356177.1875 115.08674621582031 660274.5625 116.07073211669922 784103.9375 127.11197662353516 272463.09375 129.1024169921875 21559704.0 129.10885620117188 117777.546875 130.08641052246094 2880267.25 130.09776306152344 293979.9375 141.10252380371094 159103.21875 142.8892822265625 119124.3359375 144.13848876953125 799690.0625 147.07667541503906 168514.28125 147.11297607421875 5014929.0 158.09259033203125 1111126.125 170.15406799316406 106194.7265625 175.11924743652344 1231638.25 183.14962768554688 130912.46875 197.25772094726562 101226.2734375 198.14923095703125 176516.5 198.1854705810547 1062670.875 203.85653686523438 123761.5 210.18528747558594 140525.453125 226.1803741455078 897659.5 229.1298370361328 303991.875 229.15499877929688 121897.1484375 237.19644165039062 825929.6875 241.19131469726562 138875.25 242.17567443847656 221974.5 246.1565399169922 105340.1328125 246.18170166015625 376162.5625 248.79515075683594 111192.2578125 255.197998046875 178854.984375 255.2069854736328 5361309.0 266.1867980957031 188173.734375 272.1566467285156 142911.546875 273.2173767089844 840417.8125 278.2960510253906 98221.875 283.2132568359375 331431.8125 284.1974792480469 134330.96875 301.2236633300781 1532255.5 326.2802734375 171054.03125 337.69293212890625 101096.6640625 354.27557373046875 386991.3125 364.4708557128906 115087.96875 372.2462463378906 105087.2734375 372.26116943359375 10185231.0 372.2857360839844 9894993.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTC PEPMASS=353.218245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-15(22)20-12(2)16(23)21-14(17(24)25)9-13-10-18-11-19-13/h10-12,14H,3-9H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,14-/m0/s1 INCHIAUX=CLEKGJVCTSILIW-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTC SCANS=721 ADDUCT=[M+H]+ EXACTMASS=352.21106 FORMULA=C17H28N4O4 SPLASH=splash10-03di-1921000000-62194f6f04ae2d10dc27 MS2_EXPLAINED_INTENSITY=0.8771 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.22889709472656 45688.51953125 57.06995391845703 1004717.0625 59.883243560791016 52820.83984375 67.0542984008789 106703.3359375 68.04952239990234 99200.9609375 69.0513916015625 50493.3515625 70.06519317626953 55679.796875 70.72200775146484 51209.62109375 74.21346282958984 51892.65625 76.28793334960938 52901.16796875 77.1788101196289 46910.24609375 79.78829193115234 48930.94140625 81.04471588134766 123335.15625 82.05258178710938 56381.2421875 82.7286605834961 41966.40625 83.05883026123047 80841.34375 83.06041717529297 1522090.125 84.1924057006836 44649.515625 87.32608795166016 52411.4609375 93.0447998046875 1250701.625 93.59686279296875 43379.85546875 95.06045532226562 1352221.25 98.45753479003906 49469.66796875 100.31722259521484 53955.4765625 108.15130615234375 54602.78515625 109.10114288330078 59711.53125 110.07131958007812 23316744.0 110.07572937011719 80025.8984375 110.07618713378906 53062.67578125 110.07759857177734 70274.953125 111.0553207397461 84209.8828125 112.08692932128906 77498.1640625 118.63375854492188 61001.85546875 122.07131958007812 92423.6484375 122.78487396240234 47312.9296875 127.1118392944336 96960.203125 127.30653381347656 62935.078125 135.49110412597656 48507.4140625 136.0869598388672 342092.3125 138.10264587402344 61643.32421875 149.6287841796875 48669.69921875 156.0768585205078 10635880.0 158.92295837402344 44780.13671875 162.0128631591797 47640.81640625 164.08203125 72860.375 166.06112670898438 91085.109375 181.1085968017578 251097.140625 186.07717895507812 56374.62109375 192.07696533203125 226077.578125 198.14907836914062 105409.75 209.1035614013672 446516.59375 209.74656677246094 53080.85546875 227.1140899658203 1052230.5 233.55398559570312 45112.046875 234.10015869140625 50171.890625 236.17591857910156 2859940.0 255.0018768310547 48870.0390625 264.17095947265625 4159556.25 264.1805419921875 94707.703125 282.1813049316406 137851.65625 291.21795654296875 85291.2421875 335.2078857421875 688016.75 353.2185974121094 5575036.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTD PEPMASS=329.243492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H32N2O4/c1-5-7-8-9-10-11-14(20)18-13(4)16(21)19-15(17(22)23)12(3)6-2/h12-13,15H,5-11H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=HRQMHMTXBRTSCN-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTD SCANS=879 ADDUCT=[M+H]+ EXACTMASS=328.23621 FORMULA=C17H32N2O4 SPLASH=splash10-000i-9420000000-da8b8dcc7b1de7795849 MS2_EXPLAINED_INTENSITY=0.9575 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.17255401611328 18052.0390625 50.27837371826172 17801.515625 56.04960250854492 36889.63671875 57.06996154785156 838634.5 58.065185546875 34499.80078125 58.27288818359375 16528.955078125 58.822967529296875 16673.279296875 67.05432891845703 46622.03125 69.06995391845703 382603.65625 70.06517028808594 165721.609375 72.6008071899414 18287.779296875 74.06015014648438 42012.1796875 84.0444107055664 33553.63671875 84.08082580566406 97392.5234375 86.09647369384766 6293017.0 86.09991455078125 21283.595703125 90.05496215820312 25798.857421875 109.10135650634766 59709.2578125 110.0713119506836 43017.3828125 115.63253784179688 19774.587890625 127.11192321777344 173786.765625 127.17401885986328 18330.75 129.10240173339844 64838.5390625 132.10208129882812 1035991.375 144.13832092285156 21303.779296875 145.15403747558594 19540.02734375 146.08172607421875 20531.228515625 157.13352966308594 83588.4921875 170.15411376953125 411539.15625 178.47845458984375 18328.873046875 180.34991455078125 19037.197265625 182.46173095703125 19625.259765625 185.0921630859375 51859.9140625 187.40768432617188 15568.4765625 190.803466796875 18419.029296875 193.9041290283203 16358.5263671875 196.16989135742188 20312.25 198.1490936279297 1578311.0 198.15524291992188 35108.359375 203.13916015625 85857.7734375 212.20115661621094 1468838.25 213.31585693359375 20651.353515625 228.159423828125 19368.970703125 240.19606018066406 1043427.8125 262.4353332519531 19412.439453125 283.6245422363281 21976.2890625 293.6611328125 19451.638671875 311.1969299316406 96286.8046875 311.2335510253906 26413.486328125 315.5903625488281 16579.890625 329.1714782714844 25533.26171875 329.1954345703125 18273.9453125 329.2075500488281 99504.3359375 330.23919677734375 40147.0078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTE PEPMASS=344.254392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTE SCANS=693 ADDUCT=[M+H]+ EXACTMASS=343.24711 FORMULA=C17H33N3O4 SPLASH=splash10-003r-7923000000-9110d77381af721ac66d MS2_EXPLAINED_INTENSITY=0.8446 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.37760543823242 50582.35546875 54.06578063964844 41725.31640625 56.04955291748047 242294.984375 57.069942474365234 1831789.75 60.397884368896484 42743.1796875 62.14338684082031 42449.0 67.05425262451172 270020.9375 68.67321014404297 43130.76171875 68.79566192626953 49644.21875 68.89276123046875 49086.23828125 69.06993865966797 174088.296875 69.18073272705078 46778.4765625 69.20494079589844 40445.890625 70.06519317626953 288894.75 72.04434204101562 78779.5390625 72.08078002929688 108234.25 72.43795776367188 44356.47265625 77.58026885986328 41543.14453125 83.06039428710938 69001.4609375 84.04444122314453 402424.3125 84.07749938964844 60008.859375 84.07789611816406 53106.27734375 84.0807876586914 16712924.0 84.08427429199219 42051.0 85.0648422241211 107847.6171875 90.05501556396484 74281.1796875 90.89022064208984 42327.5234375 100.9459228515625 47004.09765625 101.07091522216797 46893.25390625 101.10737609863281 450562.375 101.26152801513672 46698.83984375 109.101318359375 94137.7734375 110.39077758789062 49352.609375 111.09176635742188 235364.578125 112.07591247558594 364629.59375 126.12786102294922 162125.625 127.11181640625 170567.921875 129.0960693359375 61304.140625 129.09719848632812 61583.92578125 129.10235595703125 15563062.0 130.0500030517578 204979.546875 130.0863800048828 2237692.25 130.08958435058594 63156.53125 142.7056121826172 57611.953125 144.13839721679688 255291.90625 147.07647705078125 222199.296875 147.1129150390625 3295616.0 155.11798095703125 128178.328125 157.0974578857422 57956.33203125 165.69412231445312 49775.95703125 170.1539764404297 205267.390625 186.11239624023438 51940.08203125 197.849365234375 45558.23828125 198.1490020751953 523458.59375 200.13914489746094 96458.5078125 201.12339782714844 93358.2109375 202.11355590820312 44006.33984375 210.18533325195312 175377.96875 211.91018676757812 45493.76171875 218.150146484375 443036.125 220.3286895751953 43506.9296875 235.84292602539062 45539.75 237.1239776611328 52141.17578125 237.19630432128906 780682.875 255.1707763671875 108547.1015625 255.20693969726562 3699777.75 270.54840087890625 45656.859375 273.2174377441406 479241.875 289.0386047363281 43990.33984375 294.3883056640625 51601.1328125 294.828125 42731.3828125 298.2492370605469 73467.0234375 301.60382080078125 44145.5078125 302.5653381347656 46039.40234375 326.2439270019531 295282.28125 327.2268981933594 61690.9453125 333.7157897949219 53590.4296875 344.1900329589844 58367.45703125 344.23004150390625 259792.234375 344.2546081542969 7391884.5 360.91412353515625 47855.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTF PEPMASS=330.238651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTF SCANS=682 ADDUCT=[M+NH3+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-003r-8922000000-39128bef8d73d6d66744 MS2_EXPLAINED_INTENSITY=0.856 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05436325073242 50913.21875 56.04951477050781 310516.34375 57.06992721557617 2118735.25 63.5434684753418 42911.67578125 67.01132202148438 48839.953125 67.05427551269531 433782.875 69.06996154785156 339706.1875 69.99214172363281 37720.28515625 70.06513214111328 189951.46875 70.85444641113281 53228.01953125 77.03067779541016 40071.828125 78.80331420898438 40684.29296875 79.51934814453125 45471.0546875 80.06330108642578 44286.6328125 80.57467651367188 39755.01953125 80.58281707763672 46083.16796875 82.06520080566406 54707.80859375 82.6529769897461 44413.984375 82.98744201660156 42968.40625 83.06044006347656 46611.6875 84.04440307617188 324463.03125 84.07727813720703 83819.078125 84.08076477050781 17976222.0 84.08506774902344 51746.33984375 84.94326782226562 53663.00390625 85.03966522216797 85753.8984375 85.0648193359375 94516.65625 86.096435546875 854016.4375 87.10327911376953 43467.21484375 88.03913116455078 47169.61328125 90.17400360107422 42899.1875 95.04914093017578 43580.9453125 101.07097625732422 44688.66015625 101.10735321044922 484323.625 103.38862609863281 46881.96484375 109.10128021240234 177711.546875 109.28536987304688 44247.3125 109.87653350830078 42846.28125 111.09171295166016 241756.9375 111.80046081542969 45613.3125 112.07581329345703 534908.3125 115.08085632324219 40731.98828125 115.08657836914062 78430.3359375 118.27778625488281 44144.171875 120.07090759277344 41303.1171875 121.2364730834961 39045.0390625 126.12786102294922 93856.671875 127.11185455322266 303511.71875 129.0957489013672 93448.34375 129.10231018066406 18453658.0 129.10772705078125 58114.63671875 129.10821533203125 58458.88671875 130.04995727539062 169431.515625 130.08639526367188 1077959.5 138.6497344970703 52649.7421875 141.10218811035156 49481.6953125 144.13836669921875 197486.890625 147.07640075683594 177215.703125 147.11007690429688 24882.86328125 147.1128692626953 1161591.75 147.1190948486328 48760.890625 156.13841247558594 121625.75 162.01283264160156 49077.0078125 169.09725952148438 60750.265625 180.89881896972656 53002.03515625 181.13343811035156 61584.24609375 184.13311767578125 125819.796875 186.12380981445312 162385.703125 187.10780334472656 247729.953125 199.1442108154297 253790.15625 204.13433837890625 684199.8125 210.18528747558594 460716.40625 215.71258544921875 62759.8515625 217.129150390625 60359.91796875 237.1963653564453 888321.625 255.17013549804688 78826.78125 255.2068634033203 4003275.75 273.2178955078125 92426.109375 312.22808837890625 391047.65625 313.212646484375 212949.28125 330.21380615234375 239259.046875 330.2389221191406 7221848.5 339.9095458984375 41026.2421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTG PEPMASS=295.201707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTG SCANS=324 ADDUCT=[M-H2O+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-0udr-1920000000-b5e3bf210c94a1eeeaf4 MS2_EXPLAINED_INTENSITY=0.7278 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.070011138916016 3763.859619140625 57.531272888183594 2542.723388671875 57.92253875732422 2517.133544921875 59.1567497253418 2986.91748046875 60.40070724487305 2554.510498046875 61.58692932128906 2692.42822265625 68.53356170654297 2622.421630859375 70.90727233886719 2750.203857421875 72.0808334350586 22296.029296875 80.04950714111328 4184.60009765625 84.08084869384766 4841.20556640625 84.23162841796875 2830.51171875 91.386474609375 2660.651611328125 100.1121826171875 133008.140625 100.11430358886719 6301.80517578125 100.93447875976562 2614.08251953125 102.14445495605469 2706.35107421875 108.04450225830078 4057.59375 110.07140350341797 3370.583984375 112.08705139160156 3821.157958984375 117.48225402832031 2705.675048828125 121.39879608154297 2925.876708984375 125.8806381225586 2464.546142578125 126.05500793457031 15298.8798828125 131.51681518554688 2550.700927734375 136.03944396972656 67033.359375 149.0711212158203 3080.784423828125 164.9207305908203 8487.3466796875 178.0864715576172 43907.80859375 180.065673828125 24124.71875 185.73944091796875 2785.1630859375 186.1707305908203 3061.37548828125 191.0854949951172 3787.852783203125 222.11264038085938 23100.568359375 294.6871032714844 2980.470947265625 295.0887145996094 5043.48876953125 295.2017517089844 53194.01171875 317.9999084472656 2650.294677734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTH PEPMASS=315.227759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)17-12(4)15(20)18-14(11(2)3)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BUMKVLFZJYITRT-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTH SCANS=844 ADDUCT=[M+H]+ EXACTMASS=314.22056 FORMULA=C16H30N2O4 SPLASH=splash10-000i-9410000000-176d12f4bdbf9cc8046b MS2_EXPLAINED_INTENSITY=0.9508 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.275390625 18772.7421875 52.81167221069336 17449.3046875 55.05428695678711 133163.65625 56.04956817626953 20647.505859375 57.0699462890625 1005176.625 61.39021682739258 18026.267578125 67.05429077148438 103645.3046875 69.06993865966797 271470.21875 70.06519317626953 52284.14453125 70.75796508789062 18344.03515625 72.0808334350586 2270867.5 73.80341339111328 18250.986328125 74.02366638183594 17156.453125 75.05529022216797 34310.828125 80.03507995605469 16872.8671875 84.04441833496094 30243.544921875 86.09646606445312 6197499.5 86.0994873046875 33139.296875 86.09994506835938 25434.044921875 87.65531158447266 16220.3349609375 90.05494689941406 21154.751953125 98.6934814453125 20099.75 99.67440795898438 18118.34375 100.9250259399414 18347.314453125 104.8045883178711 17682.037109375 109.10133361816406 52453.25390625 113.52605438232422 19131.65625 118.06527709960938 191980.625 118.0864486694336 167704.53125 119.72906494140625 20249.69140625 120.43869018554688 17001.341796875 127.11190795898438 382728.96875 128.63922119140625 21876.572265625 130.02777099609375 20546.130859375 130.06532287597656 33688.140625 132.08091735839844 19729.1796875 132.10208129882812 1322326.625 132.10472106933594 13207.5224609375 143.1180419921875 288853.4375 144.08096313476562 109728.359375 156.1384735107422 105194.890625 161.8522491455078 19251.97265625 170.15415954589844 106043.421875 171.07659912109375 52312.78125 171.0918731689453 61918.64453125 172.099609375 58149.796875 174.21771240234375 23111.3125 175.83810424804688 18785.880859375 182.15371704101562 24531.220703125 184.13336181640625 528072.25 189.12356567382812 253295.84375 192.4580535888672 20089.2734375 198.1490936279297 296100.78125 198.1854705810547 381381.1875 212.2011260986328 1109674.875 226.1804656982422 283737.15625 240.1959991455078 587610.375 259.3793029785156 22279.00390625 271.21722412109375 119897.1640625 297.1803283691406 28338.693359375 297.21722412109375 24790.6640625 315.191650390625 75181.03125 315.2071228027344 196431.578125 341.09912109375 18974.47265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTI PEPMASS=457.324327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H40N8O4/c1-2-3-4-5-6-11-16(29)27-14(9-7-12-25-19(21)22)17(30)28-15(18(31)32)10-8-13-26-20(23)24/h14-15H,2-13H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1 INCHIAUX=FRJSOHDHBHRGQL-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTI SCANS=659 ADDUCT=[M+H]+ EXACTMASS=456.31725 FORMULA=C20H40N8O4 SPLASH=splash10-0ab9-8911800000-4b56b2249cf339bd99a6 MS2_EXPLAINED_INTENSITY=0.7302 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.81397247314453 123349.59375 50.81953811645508 18215.318359375 51.84221649169922 7975.60791015625 52.92146301269531 8094.64013671875 55.029090881347656 13303.533203125 56.1669807434082 7385.0634765625 57.0699348449707 219399.4375 58.851165771484375 8999.232421875 60.05568313598633 238308.171875 63.87881088256836 8938.833984375 64.2157211303711 9322.119140625 66.46421813964844 7994.9140625 67.05428314208984 35715.9765625 68.04950714111328 27489.65625 70.0651626586914 1880947.375 70.0678482055664 8446.986328125 71.04920959472656 121835.5859375 72.04446411132812 8718.78515625 72.08082580566406 186176.484375 75.69337463378906 8898.947265625 80.2862319946289 8008.0087890625 81.06985473632812 8005.9541015625 84.04443359375 30230.544921875 84.08081817626953 570074.0 85.07608795166016 28310.318359375 85.275390625 8524.4560546875 86.09627532958984 7369.166015625 87.07908630371094 12821.203125 87.09173583984375 10532.77734375 88.07572174072266 39357.78125 95.05886840820312 4932.65087890625 95.06044006347656 198364.65625 97.07605743408203 158522.546875 97.90263366699219 8292.48046875 98.06010437011719 62205.0625 99.04417419433594 7836.4931640625 99.091796875 21862.49609375 101.10745239257812 10578.7939453125 102.09150695800781 8700.2119140625 106.15135955810547 8371.087890625 108.86444091796875 7703.17138671875 109.10125732421875 25126.837890625 110.0713882446289 28069.767578125 110.10721588134766 7793.31884765625 111.09236907958984 6409.60302734375 111.44507598876953 7667.40869140625 112.07594299316406 13660.53125 112.08705139160156 586788.1875 113.07107543945312 77276.828125 114.09156799316406 9163.7802734375 114.10270690917969 193148.34375 115.08672332763672 527321.375 115.9215087890625 8908.712890625 116.07071685791016 285119.09375 125.07086181640625 8423.826171875 126.12787628173828 20342.431640625 127.11186218261719 32566.126953125 129.10240173339844 265367.0625 129.10557556152344 8390.3154296875 130.08642578125 50480.95703125 130.09762573242188 183914.953125 133.09722900390625 11155.5625 139.0978546142578 17048.267578125 140.08200073242188 44794.453125 141.06605529785156 16276.296875 141.11338806152344 8141.103515625 144.13839721679688 221609.0625 147.11293029785156 37061.75 157.10850524902344 66303.9921875 158.0924835205078 299567.3125 172.76055908203125 8934.3037109375 173.23123168945312 9669.71484375 175.11904907226562 958581.6875 177.10240173339844 33683.72265625 194.12892150878906 10109.57421875 198.18551635742188 11947.017578125 203.17567443847656 13799.8759765625 211.52569580078125 9066.8466796875 212.13941955566406 10366.5009765625 219.1240692138672 17144.64453125 222.1967010498047 39040.6796875 223.18093872070312 24692.67578125 235.08555603027344 8244.4365234375 236.15049743652344 13753.3173828125 237.134765625 22341.451171875 238.11892700195312 21991.41796875 238.1913299560547 42179.15234375 241.19119262695312 53526.9140625 242.17518615722656 66934.4609375 254.16131591796875 23889.052734375 255.20706176757812 25345.892578125 266.83905029296875 8608.79296875 283.2129821777344 110935.484375 284.18853759765625 10911.5830078125 284.19708251953125 58863.33203125 297.16748046875 19178.65625 300.2402038574219 15407.6396484375 301.2236633300781 454258.25 329.2802429199219 21476.732421875 338.94830322265625 9603.4326171875 379.28204345703125 10880.3779296875 397.2924499511719 129155.7421875 398.2773742675781 10567.35546875 401.31219482421875 64817.0390625 411.3606872558594 7930.60986328125 415.3028869628906 47077.33203125 419.6850891113281 8372.0009765625 422.28790283203125 24331.8828125 439.31414794921875 300420.78125 440.2982482910156 131077.390625 453.21099853515625 8245.1083984375 457.2827453613281 15502.701171875 457.3246154785156 2854548.0 457.3745422363281 346946.53125 458.3284912109375 17954.849609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTJ PEPMASS=415.266285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N6O5/c1-2-3-4-5-6-9-15(26)23-12(8-7-10-22-18(20)21)16(27)24-13(17(28)29)11-14(19)25/h12-13H,2-11H2,1H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-/m0/s1 INCHIAUX=QDZSCTZZZPDLJG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTJ SCANS=673 ADDUCT=[M+H]+ EXACTMASS=414.25907 FORMULA=C18H34N6O5 SPLASH=splash10-014i-9711800000-946dc560b77c2b9b6977 MS2_EXPLAINED_INTENSITY=0.6773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03899383544922 55972.80078125 54.510536193847656 50888.171875 55.054283142089844 65059.01171875 55.76681900024414 48041.69140625 57.0699348449707 1965670.25 58.389827728271484 48743.0078125 58.4134407043457 46068.16796875 60.055686950683594 944533.1875 67.05428314208984 244319.703125 67.3469009399414 50480.6640625 68.04952239990234 90534.3984375 70.02879333496094 563305.625 70.06517028808594 6637931.5 71.0491943359375 701892.3125 72.08081817626953 777499.5625 82.06523132324219 60493.359375 83.06044006347656 85771.3828125 84.04438781738281 70805.09375 84.08082580566406 413655.375 85.07604217529297 51600.671875 86.0964584350586 60472.62890625 87.05533599853516 3560647.75 87.0569076538086 37207.81640625 88.03935241699219 1144178.25 88.07571411132812 150065.203125 95.06046295166016 862386.75 97.07614135742188 728379.25 98.02373504638672 273919.1875 98.06009674072266 196983.484375 101.47488403320312 55499.66015625 104.2657699584961 54183.1796875 107.30729675292969 51617.70703125 109.03964233398438 57847.19921875 109.10132598876953 229536.1875 110.0237045288086 72511.046875 110.07141876220703 428958.71875 111.07466125488281 58786.98046875 112.08705139160156 1904147.25 112.84444427490234 47374.65234375 113.07110595703125 356644.84375 114.10269165039062 692250.0625 115.05024719238281 151187.109375 115.08675384521484 1594670.25 116.03433227539062 83744.1328125 116.0707778930664 1264107.625 125.07115173339844 137011.1875 127.09822845458984 59695.0078125 127.11186218261719 330313.28125 129.102294921875 166550.75 130.09764099121094 741243.375 133.06097412109375 291457.375 133.09727478027344 69621.2421875 139.08670043945312 71267.6328125 140.08184814453125 172797.078125 141.0660400390625 105756.2109375 141.1024169921875 56534.1328125 144.06532287597656 84072.375 144.13841247558594 750445.875 144.34320068359375 49273.99609375 145.84939575195312 50004.3515625 150.05484008789062 138826.75 151.0867156982422 108989.609375 152.07069396972656 101961.6875 152.08193969726562 60144.203125 156.4027862548828 54302.0703125 157.07211303710938 73662.09375 157.10850524902344 164751.109375 157.5497283935547 49582.5859375 158.09249877929688 1359100.75 161.09228515625 101465.5625 161.12857055664062 63552.25 164.08184814453125 45107.34375 167.08157348632812 126267.765625 175.11907958984375 2363004.5 175.12405395507812 103777.265625 177.76638793945312 42925.5390625 183.1240234375 82459.1015625 185.09219360351562 100566.234375 192.07681274414062 73378.5390625 194.09288024902344 49310.85546875 195.07652282714844 181029.390625 196.06068420410156 282714.34375 196.06625366210938 76365.7578125 196.07179260253906 648519.375 198.29440307617188 46141.515625 209.1033935546875 107783.3515625 212.10304260253906 244767.8125 213.08734130859375 431800.09375 213.0984649658203 50634.67578125 213.1601104736328 63506.640625 223.18080139160156 57766.8046875 227.11386108398438 57320.015625 238.0826416015625 254238.515625 238.19149780273438 132352.796875 241.1549530029297 318653.75 241.1911163330078 128831.7890625 242.17518615722656 178329.09375 255.10916137695312 447609.09375 262.1883850097656 54972.33203125 266.1864929199219 185575.28125 272.1355895996094 242622.5625 276.5212097167969 50186.94921875 283.213134765625 588501.625 284.1972351074219 139234.359375 301.22369384765625 1113661.5 326.2552185058594 132027.3125 339.19134521484375 62331.61328125 340.6897277832031 50986.7109375 377.33355712890625 52837.4765625 381.2131652832031 132037.21875 397.25616455078125 295875.53125 398.2400817871094 1227067.75 403.1075134277344 47586.56640625 415.26654052734375 18678712.0 415.2879333496094 73519.15625 415.2952575683594 187107.0625 416.25048828125 196080.03125 416.2673034667969 82637.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTK PEPMASS=430.265961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N5O6/c1-2-3-4-5-6-9-15(25)23-13(8-7-12-22-19(20)21)17(28)24-14(18(29)30)10-11-16(26)27/h13-14H,2-12H2,1H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,20,21,22)/t13-,14-/m0/s1 INCHIAUX=VGQOIFRQYRERMK-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTK SCANS=702 ADDUCT=[M+H]+ EXACTMASS=429.25873 FORMULA=C19H35N5O6 SPLASH=splash10-001i-8710900000-881fd3d243a1bd402fd4 MS2_EXPLAINED_INTENSITY=0.6269 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.04484558105469 38637.4296875 50.8546028137207 37636.75390625 55.05436706542969 43675.87890625 56.04954147338867 164285.03125 57.06993103027344 1406963.5 58.07328796386719 51546.2265625 59.26156234741211 41332.1484375 60.055667877197266 771332.0 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)21-12(8-7-10-19-16(17)18)15(25)20-11-14(23)24/h12H,2-11H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=TVINIBVSFMNMRD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTM SCANS=686 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4i-7619000000-f91f73b442099fa0c13a MS2_EXPLAINED_INTENSITY=0.6545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 219006.75 57.0699462890625 2370151.75 60.0556755065918 732447.6875 60.80857467651367 64456.58203125 67.05430603027344 243323.375 68.04955291748047 87242.1171875 70.06517791748047 9661410.0 71.04920196533203 719486.3125 72.08082580566406 1133999.625 72.08206176757812 93102.5703125 76.03933715820312 115827.53125 79.35137939453125 59292.22265625 82.0650863647461 60362.7421875 83.79303741455078 64563.2421875 84.08082580566406 214176.09375 85.0396957397461 149739.515625 85.07610321044922 150297.671875 86.09645080566406 376455.78125 86.21482849121094 51848.76171875 88.07577514648438 390740.84375 95.06046295166016 1710017.625 97.07612609863281 878892.4375 98.06016540527344 360223.375 99.09153747558594 53555.6484375 100.0506591796875 80504.421875 109.07604217529297 73079.609375 109.1013412475586 175216.109375 109.5388412475586 57198.81640625 110.06027221679688 372472.96875 112.08704376220703 3417226.0 113.07105255126953 475906.34375 114.10273742675781 790258.5625 115.08672332763672 2127661.25 116.07076263427734 815161.4375 126.12781524658203 151605.421875 126.70785522460938 48860.11328125 127.08675384521484 220515.921875 127.11192321777344 354708.15625 129.10235595703125 61985.67578125 129.3243408203125 53908.828125 130.09764099121094 770202.1875 132.30841064453125 50659.171875 135.26498413085938 49090.2421875 139.42095947265625 61885.13671875 140.0819854736328 237269.421875 144.13844299316406 1783107.125 152.08201599121094 81508.390625 155.0819091796875 159772.0 156.06570434570312 628309.375 156.13853454589844 116705.5 156.48434448242188 59162.73046875 157.10836791992188 90375.703125 158.09255981445312 1106644.5 169.1084747314453 93201.0078125 172.1082305908203 574135.0625 173.09226989746094 833838.0625 175.1190643310547 854269.5625 179.6177978515625 56543.75390625 184.13345336914062 97990.171875 198.08743286132812 206486.1875 215.11412048339844 1135599.75 223.1807861328125 135373.328125 230.06643676757812 56089.49609375 230.6587677001953 53662.35546875 238.19163513183594 316917.53125 241.19085693359375 267039.75 242.17529296875 186225.625 245.16111755371094 229401.765625 247.23353576660156 62637.3671875 266.1865234375 833185.75 281.1864929199219 80269.3515625 283.21319580078125 1285280.125 284.19696044921875 79699.375 299.1971435546875 240448.6875 301.22381591796875 874786.375 323.2078552246094 156533.734375 340.2339172363281 113549.140625 341.2190856933594 262347.59375 358.2075500488281 95656.6328125 358.2451171875 21525752.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTN PEPMASS=438.282374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTN SCANS=14307 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-5901600000-6bff2e175727aaa00cfa MS2_EXPLAINED_INTENSITY=0.6447 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.116127014160156 2834.942138671875 57.069915771484375 16377.376953125 60.055721282958984 7269.33447265625 69.37016296386719 2960.781005859375 70.065185546875 77915.5078125 72.08082580566406 9625.7509765625 73.45214080810547 2371.229736328125 76.74980163574219 2405.301513671875 77.10237121582031 2750.2158203125 77.80684661865234 2771.688720703125 83.0604019165039 6995.462890625 85.10114288330078 3561.2373046875 87.25128936767578 3408.77734375 89.05972290039062 3607.5244140625 90.08146667480469 3435.90283203125 91.77127075195312 3037.76513671875 92.59828186035156 3008.839599609375 93.04480743408203 6430.28857421875 95.06053161621094 16127.6826171875 97.07613372802734 8097.4375 97.66961669921875 3008.341552734375 100.82523345947266 2779.781494140625 104.0120849609375 2770.117431640625 110.07141876220703 116935.375 112.08709716796875 21424.974609375 113.0710678100586 2777.794921875 114.10270690917969 8283.83203125 115.08683013916016 15235.283203125 116.07066345214844 10821.265625 118.95185852050781 2663.041015625 121.79393768310547 3569.995849609375 122.28581237792969 2602.029541015625 125.04021453857422 2988.604248046875 130.09780883789062 4653.41162109375 133.08616638183594 4189.1171875 134.37498474121094 2893.344482421875 135.8587646484375 3019.860107421875 144.13861083984375 3764.34326171875 152.28990173339844 3371.1962890625 154.66464233398438 3388.937744140625 156.0769500732422 24155.45703125 158.0925750732422 20404.966796875 175.1191864013672 14518.6630859375 185.20640563964844 2934.629638671875 197.45257568359375 3150.82275390625 242.17523193359375 4490.60009765625 283.2135925292969 13748.2802734375 294.1423034667969 2995.11279296875 301.22369384765625 51708.296875 314.0284729003906 3124.138916015625 361.90325927734375 3858.197509765625 369.6054992675781 3181.82080078125 421.256103515625 3890.0498046875 424.1866149902344 3572.7119140625 438.28271484375 189021.03125 440.85443115234375 2795.899169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTO PEPMASS=438.282073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTO SCANS=1086 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-4911600000-4b010e41df0d90188097 MS2_EXPLAINED_INTENSITY=0.706 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.84101104736328 36503.05859375 52.54179000854492 37418.30859375 55.05427932739258 39752.1875 55.906410217285156 42606.30078125 55.932342529296875 42352.0859375 56.84006881713867 38214.671875 57.069950103759766 660955.375 57.43051528930664 37563.234375 57.92918395996094 41526.7109375 60.055702209472656 740629.1875 65.93240356445312 38879.66796875 67.0542984008789 71613.671875 68.04953002929688 110424.921875 68.50184631347656 42125.66015625 70.06519317626953 4488445.0 70.06694793701172 52828.9921875 71.04922485351562 223206.8125 72.0556640625 47877.6171875 72.08085632324219 689402.4375 74.26123046875 36015.80859375 75.05960845947266 36786.2109375 75.80181884765625 38745.9296875 76.1890869140625 52096.43359375 77.36318969726562 39260.453125 81.04473114013672 55486.38671875 83.06046295166016 581857.9375 84.08082580566406 56147.90234375 85.07612609863281 91192.7578125 88.07577514648438 51868.40625 91.06778717041016 50854.6796875 92.14260864257812 40505.0390625 93.04480743408203 415346.25 95.06047058105469 980243.5625 97.07613372802734 488578.34375 98.0601577758789 104672.0 100.07584381103516 40632.421875 109.10127258300781 58770.7109375 110.0714111328125 9244827.0 112.08454895019531 93948.578125 112.08706665039062 1647483.0 113.0710678100586 198848.609375 114.1027603149414 563099.4375 115.08673858642578 930778.4375 116.07078552246094 848428.1875 117.83475494384766 38251.625 120.5768814086914 35470.8515625 122.07138061523438 47603.48828125 123.05553436279297 75978.8046875 125.47590637207031 38880.58984375 127.11203002929688 115276.703125 130.09768676757812 593174.3125 138.0664520263672 45837.61328125 138.83584594726562 50547.3984375 140.0820770263672 160766.953125 144.138427734375 492843.8125 156.07691955566406 1444118.75 157.10855102539062 82798.703125 158.0925750732422 1364822.25 165.4461669921875 41978.45703125 174.28150939941406 37877.89453125 175.11911010742188 1622646.125 180.08834838867188 46291.9296875 181.06349182128906 35072.1953125 196.8084716796875 36526.0703125 198.10333251953125 36868.59375 217.10853576660156 115280.2890625 222.19717407226562 65407.19921875 223.1806182861328 124815.1484375 236.1763153076172 228412.84375 238.19158935546875 55292.22265625 241.1912384033203 172657.046875 242.1752166748047 442668.875 249.1460418701172 49930.83984375 264.1708984375 219955.109375 265.2020568847656 40562.44921875 283.2131042480469 886091.1875 284.1971130371094 314512.875 295.15020751953125 45058.97265625 301.2237548828125 3735419.5 312.1781921386719 50648.01171875 369.8744812011719 40405.390625 376.2829895019531 56384.9375 378.2508544921875 38978.80078125 403.2461853027344 56241.05078125 420.2718200683594 310541.65625 421.2559814453125 512686.65625 438.28265380859375 14228344.0 439.28424072265625 71035.71875 456.29840087890625 39187.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTP PEPMASS=414.307405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N5O4/c1-4-6-7-8-9-12-16(26)24-15(11-10-13-23-20(21)22)18(27)25-17(19(28)29)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t14-,15-,17-/m0/s1 INCHIAUX=KIEZGSRPZODZRE-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTP SCANS=756 ADDUCT=[M+H]+ EXACTMASS=413.3002 FORMULA=C20H39N5O4 SPLASH=splash10-03di-9511800000-3e33a3ef5d86e7653d77 MS2_EXPLAINED_INTENSITY=0.6716 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.45563888549805 193448.90625 52.444976806640625 216627.296875 53.004886627197266 187647.203125 55.05434036254883 295385.5625 56.50522994995117 217275.625 57.06996536254883 4707719.0 57.3763427734375 204750.890625 57.995479583740234 192339.53125 60.054046630859375 189690.390625 60.055721282958984 3176852.75 63.57633972167969 176033.421875 67.05429077148438 735196.5625 68.04960632324219 316653.25 69.06997680664062 1483479.125 70.0633773803711 262294.15625 70.0636978149414 346356.46875 70.06520080566406 24353540.0 71.04924011230469 1987358.0 72.08086395263672 2118921.5 80.9069595336914 188793.015625 82.57243347167969 201345.828125 85.07601928710938 259911.84375 86.09650421142578 25293226.0 88.0757827758789 655237.75 89.03329467773438 186549.953125 95.06047821044922 3157537.5 97.07616424560547 1886088.75 98.06015014648438 751048.8125 99.65814971923828 219032.578125 100.96638488769531 185773.28125 110.0714111328125 837558.3125 111.0643081665039 199635.8125 112.08711242675781 8750472.0 113.0711669921875 1150281.25 114.10272979736328 2206665.75 115.0867919921875 4535385.0 116.07078552246094 4404228.0 119.24684143066406 203871.703125 126.12797546386719 221110.265625 127.11193084716797 984993.0625 130.06524658203125 188208.40625 130.09771728515625 2757987.75 131.02468872070312 177525.796875 132.10203552246094 524963.0625 140.08193969726562 536697.25 140.72689819335938 195490.625 141.06607055664062 368777.5625 142.92578125 208911.84375 144.13848876953125 3482718.5 156.11346435546875 400751.34375 157.10865783691406 533842.9375 158.09262084960938 5765890.5 166.1222686767578 213943.765625 167.9204559326172 177706.78125 175.119140625 8971361.0 178.31781005859375 200220.46875 183.1494140625 644678.9375 184.13369750976562 205064.296875 203.3995819091797 198029.203125 208.1445770263672 372748.125 212.12857055664062 236885.71875 212.2010040283203 1079006.25 212.44639587402344 206131.328125 225.1712646484375 327472.6875 228.1709747314453 360771.375 237.17935180664062 238919.75 238.19171142578125 780266.8125 240.1960906982422 772823.5625 241.19175720214844 911118.125 242.1752471923828 2197690.5 266.1868896484375 1065341.375 271.1766662597656 1319220.875 275.47100830078125 210762.3125 283.2132263183594 1972743.375 284.1974182128906 1733965.375 288.2035827636719 255534.984375 301.22381591796875 13037954.0 318.8428649902344 210811.296875 334.8001708984375 210993.78125 354.9244384765625 240951.703125 397.28082275390625 243874.140625 414.307861328125 66010196.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTQ PEPMASS=429.31839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTQ SCANS=14304 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-9501700000-977e359047c40ec255f4 MS2_EXPLAINED_INTENSITY=0.5598 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.92032241821289 2969.173583984375 54.3986701965332 2621.22119140625 56.31864547729492 2806.83447265625 56.562744140625 2839.79248046875 57.0699577331543 7996.74462890625 60.05564880371094 8585.15625 63.417930603027344 2662.994140625 67.0542984008789 3413.7626953125 70.06517028808594 56593.20703125 72.080810546875 9044.8291015625 75.67486572265625 2874.8388671875 84.08082580566406 80701.625 87.73348999023438 2955.278076171875 93.2994384765625 2617.8125 95.06041717529297 4387.93408203125 96.82826232910156 2702.28857421875 97.0761489868164 6303.19921875 110.07146453857422 3342.0400390625 112.08705139160156 11877.552734375 112.41436004638672 2651.371337890625 114.1026840209961 2559.664794921875 115.0868148803711 7196.8994140625 116.07078552246094 8873.701171875 129.10244750976562 26310.1484375 130.08644104003906 6491.099609375 135.6815185546875 2616.687255859375 137.40975952148438 3382.645751953125 144.13856506347656 4747.93115234375 145.31138610839844 3005.4921875 148.19508361816406 2913.490234375 148.85508728027344 3010.3525390625 158.0925750732422 8756.1875 164.9208984375 3825.36865234375 166.63418579101562 2614.286865234375 175.11923217773438 18941.998046875 182.2333526611328 2551.88525390625 206.77220153808594 2524.583251953125 263.0321960449219 2875.385986328125 268.62213134765625 2835.7578125 283.2134704589844 3890.744140625 284.15509033203125 2644.355712890625 294.5999755859375 2872.7802734375 294.67291259765625 2947.114990234375 301.22381591796875 16692.8984375 314.22723388671875 2919.332763671875 327.05328369140625 2725.8154296875 352.3725891113281 2602.0341796875 352.9351806640625 2853.208251953125 388.374755859375 2788.166259765625 429.2819519042969 3627.510498046875 429.31878662109375 148819.140625 429.33770751953125 5996.72802734375 433.3585510253906 2695.0244140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTR PEPMASS=429.318298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTR SCANS=667 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-8710900000-9830cdf64d8beb774787 MS2_EXPLAINED_INTENSITY=0.654 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.75734329223633 87290.7109375 51.718631744384766 88614.8359375 53.224613189697266 82276.2421875 55.02913284301758 109024.828125 55.05434799194336 95333.890625 55.341636657714844 102089.0546875 56.03883361816406 78776.7578125 56.04951858520508 461679.0625 57.0699348449707 2689533.5 58.336910247802734 90725.03125 60.055686950683594 2080525.875 60.24360275268555 83303.1953125 63.027896881103516 80709.1171875 63.66620635986328 71533.671875 64.18839263916016 80241.9453125 65.3144760131836 87017.2265625 66.20362854003906 84838.1015625 67.05426788330078 352211.09375 68.04959869384766 88293.7734375 70.06517028808594 14412498.0 71.0491943359375 958721.125 72.08081817626953 1590337.75 72.63338470458984 93930.8046875 73.24909210205078 85599.8359375 81.42906188964844 117230.4375 82.06517791748047 113576.0546875 83.058837890625 132989.8125 83.06040954589844 2432916.25 84.04442596435547 7478049.0 84.08081817626953 6343526.5 85.02853393554688 139945.0625 85.07609558105469 213612.953125 86.46733856201172 83880.0390625 88.07568359375 424340.90625 89.8605728149414 83715.2734375 94.05018615722656 84731.6953125 95.0604476928711 1658587.125 97.07608032226562 1209717.375 98.06009674072266 578321.875 101.07099914550781 1014202.4375 101.10740661621094 110262.953125 102.05508422851562 313524.4375 109.10128784179688 189602.203125 110.07137298583984 205312.171875 111.09169006347656 105426.5859375 112.07595825195312 147593.0 112.08448791503906 189803.515625 112.08704376220703 4493719.0 113.071044921875 769114.6875 114.10269927978516 1567523.0 115.08670806884766 3780410.5 116.07073211669922 3375380.25 120.03141784667969 100954.578125 127.11186218261719 556497.75 128.08212280273438 133104.421875 128.20794677734375 94444.625 129.06594848632812 267150.84375 129.10238647460938 3091970.0 130.05001831054688 2444460.75 130.0863800048828 271439.75 130.09765625 1717091.125 133.09744262695312 90969.109375 140.0818634033203 381005.84375 141.06585693359375 200735.65625 144.13475036621094 200053.484375 144.13839721679688 4501305.5 147.07650756835938 1423580.25 152.17306518554688 85350.28125 154.06112670898438 352689.21875 157.108642578125 455138.8125 158.09249877929688 2767700.0 159.07627868652344 89474.7578125 171.16502380371094 83032.0234375 175.1190643310547 5397683.0 180.11346435546875 94012.859375 181.0970916748047 221718.578125 182.26718139648438 99298.25 185.103515625 110111.09375 195.18544006347656 124390.1328125 198.1852264404297 128140.390625 206.09274291992188 166384.4375 210.14895629882812 181843.390625 223.18089294433594 191863.015625 224.10296630859375 208136.296875 224.13958740234375 116591.84375 226.11907958984375 166921.390625 227.10293579101562 444947.875 237.1966094970703 94111.9453125 238.1917266845703 273909.15625 241.12936401367188 120782.0625 241.19134521484375 390907.625 242.17503356933594 804713.0 252.0982666015625 314714.625 255.17062377929688 950383.6875 255.20713806152344 116942.046875 266.18634033203125 257961.078125 267.2498779296875 105150.1875 268.1408996582031 216365.96875 269.12457275390625 283631.21875 283.21295166015625 1456800.25 284.1969909667969 427717.1875 286.1512451171875 520215.59375 295.43572998046875 98349.921875 301.2236328125 4124675.75 338.70654296875 80041.53125 384.26080322265625 152990.453125 395.2295227050781 133101.09375 411.27191162109375 203899.765625 411.306640625 123385.828125 412.2556457519531 701108.0 412.2918395996094 414432.5625 429.2446594238281 155746.296875 429.2821350097656 33040016.0 429.3185729980469 12429759.0 430.2664794921875 1443411.125 430.2852478027344 480497.46875 430.3197937011719 91693.2890625 432.92584228515625 93198.3828125 434.2693176269531 85913.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTS PEPMASS=432.264008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N5O4S/c1-3-4-5-6-7-10-16(25)23-14(9-8-12-22-19(20)21)17(26)24-15(18(27)28)11-13-29-2/h14-15H,3-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=VBLDLJYEDMCMSC-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTS SCANS=1119 ADDUCT=[M+H]+ EXACTMASS=431.25663 FORMULA=C19H37N5O4S SPLASH=splash10-0089-9721800000-486a2ecc9eb1e8b86795 MS2_EXPLAINED_INTENSITY=0.6836 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.6890869140625 8526.37109375 56.04952621459961 54472.484375 57.0699462890625 226418.875 60.05569839477539 78952.9140625 60.427024841308594 8409.6123046875 61.01069259643555 44435.49609375 65.78124237060547 7536.5673828125 67.05429077148438 37222.14453125 68.04952239990234 24834.8515625 70.065185546875 1245782.5 71.04920959472656 94618.96875 71.06855010986328 16144.8583984375 72.0808334350586 190413.671875 74.06013488769531 19888.177734375 75.02633666992188 11419.10546875 81.06997680664062 13678.5888671875 84.04451751708984 22370.55078125 84.08082580566406 136840.328125 85.07610321044922 34526.16015625 85.08415985107422 16932.546875 86.34310150146484 8508.7900390625 87.02635192871094 10824.9306640625 88.07579803466797 43571.72265625 89.28596496582031 7896.89501953125 91.3072738647461 7948.8154296875 93.86682891845703 7631.4228515625 95.06047058105469 158289.953125 97.07613372802734 112079.875 98.0602035522461 31495.29296875 103.00004577636719 7851.39599609375 104.05293273925781 83057.109375 107.47821044921875 10113.2265625 109.10133361816406 18941.927734375 110.07150268554688 15681.2822265625 112.08451080322266 18266.0390625 112.08707427978516 473106.875 113.07109069824219 42582.05859375 113.09027862548828 10161.8134765625 114.10277557373047 64940.609375 115.0844497680664 4759.30078125 115.08674621582031 235331.6875 116.07076263427734 121866.796875 118.06526184082031 48446.109375 125.75717163085938 8893.7470703125 126.12791442871094 10466.046875 127.11193084716797 11391.1162109375 129.10240173339844 104066.71875 130.09764099121094 73800.9453125 131.17779541015625 7890.77880859375 133.03192138671875 63926.8203125 140.08204650878906 12757.375 144.13841247558594 227312.203125 150.0584716796875 73031.53125 153.10226440429688 19890.75390625 157.10853576660156 12451.2978515625 158.0925750732422 196678.046875 159.09188842773438 10462.7763671875 175.11903381347656 123160.15625 178.05880737304688 21680.91015625 178.09754943847656 15234.6513671875 180.17489624023438 12643.35546875 190.79373168945312 9684.05078125 191.05093383789062 8796.33984375 194.52882385253906 8122.134765625 198.18528747558594 12349.751953125 207.11302185058594 14086.365234375 224.16404724121094 8769.2744140625 226.0942840576172 9448.90234375 229.1659698486328 15056.1572265625 229.66822814941406 10490.767578125 238.1918182373047 33669.69921875 241.1913604736328 33678.50390625 242.1754150390625 90114.6796875 243.1276397705078 10807.5068359375 246.12722778320312 18067.623046875 247.11123657226562 15116.7724609375 255.20738220214844 13599.6884765625 266.18646240234375 91283.890625 272.1062927246094 14987.2529296875 276.9106140136719 7994.171875 283.2130432128906 177590.4375 284.1973571777344 53829.86328125 284.2107238769531 9290.9267578125 289.13348388671875 45770.7265625 295.1996154785156 36094.43359375 301.21441650390625 7995.3779296875 301.22369384765625 497804.78125 345.4665832519531 8633.755859375 359.2003173828125 12605.94921875 361.233154296875 9146.744140625 398.05938720703125 8171.8876953125 415.2378845214844 23505.94921875 432.22406005859375 25873.587890625 432.2641906738281 2458260.5 432.3263244628906 43613.9375 460.7132873535156 8372.6025390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTT PEPMASS=448.291851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N5O4/c1-2-3-4-5-9-14-20(29)27-18(13-10-15-26-23(24)25)21(30)28-19(22(31)32)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=PJDZQCDFCHPWBZ-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTT SCANS=744 ADDUCT=[M+H]+ EXACTMASS=447.28455 FORMULA=C23H37N5O4 SPLASH=splash10-006t-5911800000-b5d8824e005bedf2d958 MS2_EXPLAINED_INTENSITY=0.6632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.40434646606445 58742.74609375 55.02916717529297 89633.515625 56.049598693847656 87808.71875 57.0699462890625 2109736.75 57.37763214111328 53416.60546875 58.22345733642578 53425.85546875 58.260841369628906 47528.14453125 58.98849868774414 52889.30859375 60.05570602416992 1284754.0 60.169010162353516 51657.76953125 61.01071548461914 84974.5625 67.0543212890625 279836.3125 68.04957580566406 107576.8515625 70.065185546875 9962755.0 70.98430633544922 59520.3359375 71.0492172241211 641452.75 72.08084869384766 1027372.125 74.06005096435547 59703.08203125 74.26283264160156 54914.86328125 81.9328384399414 67097.1015625 82.065185546875 63953.15625 84.70699310302734 49400.9296875 85.07616424560547 203562.984375 85.698974609375 58689.64453125 87.0554428100586 79796.0703125 87.09172821044922 59447.08984375 88.03941345214844 206545.921875 88.0758056640625 285736.0625 91.0543212890625 244679.125 95.06045532226562 1121766.25 95.06236267089844 50716.68359375 97.02295684814453 50993.0859375 97.07611846923828 773574.4375 98.06012725830078 278651.0625 103.0542984008789 470508.78125 109.10134887695312 130398.8515625 109.9876708984375 58897.95703125 110.07151794433594 56840.94921875 112.08708190917969 3365906.5 113.0710678100586 431170.0625 113.36473846435547 52471.2734375 114.10272979736328 884367.9375 115.08675384521484 1808044.75 116.07078552246094 1691791.25 118.0653076171875 233912.484375 120.08094024658203 12027887.0 125.79082489013672 53229.8125 126.1280517578125 92842.671875 126.95988464355469 53551.68359375 127.11186981201172 171207.046875 127.46211242675781 50008.1640625 130.0649871826172 62803.82421875 130.09767150878906 887910.875 131.0489501953125 60894.58984375 131.21568298339844 51591.73828125 133.09732055664062 54984.53515625 140.08206176757812 238096.59375 144.13845825195312 1551428.75 145.36013793945312 63129.015625 150.05853271484375 257117.703125 157.1085968017578 144023.953125 158.092529296875 2240014.25 166.08631896972656 346963.59375 166.831787109375 55130.359375 173.08132934570312 52453.22265625 175.1190948486328 2383355.25 190.0975799560547 152335.53125 194.65406799316406 57356.734375 196.09536743164062 54923.6015625 196.32142639160156 57589.171875 198.1854705810547 60839.71875 208.00941467285156 50948.01171875 210.31719970703125 53636.8125 217.13404846191406 117021.96875 217.3838653564453 56536.60546875 219.67446899414062 55636.125 223.18064880371094 69077.0546875 238.19161987304688 184556.875 241.15428161621094 69304.9609375 241.19131469726562 356914.59375 242.12925720214844 153401.203125 242.13880920410156 58970.18359375 242.17538452148438 682760.3125 245.98875427246094 52993.62890625 246.11256408691406 81790.7109375 246.18557739257812 196224.859375 258.59930419921875 63904.140625 259.15570068359375 126429.7578125 262.15533447265625 149849.671875 263.138916015625 87099.5703125 266.18670654296875 579472.25 274.18035888671875 269103.875 283.2132568359375 959274.375 283.22235107421875 88656.2890625 284.19677734375 287002.46875 288.1343688964844 74445.578125 301.2237548828125 3530755.75 305.1610107421875 427241.96875 306.01727294921875 61251.13671875 318.48016357421875 60847.5234375 389.24420166015625 83142.28125 418.8652038574219 78087.2109375 430.28179931640625 129911.5078125 431.2657470703125 158415.375 448.2921142578125 27048152.0 449.2967224121094 113864.6953125 452.64654541015625 50605.68359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTU PEPMASS=398.276031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N5O4/c1-2-3-4-5-6-11-16(25)23-14(9-7-12-22-19(20)21)17(26)24-13-8-10-15(24)18(27)28/h14-15H,2-13H2,1H3,(H,23,25)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=JMBVPBXSDVRNJW-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTU SCANS=714 ADDUCT=[M+H]+ EXACTMASS=397.2689 FORMULA=C19H35N5O4 SPLASH=splash10-006t-8409000000-e73f6ad67040717e2cfa MS2_EXPLAINED_INTENSITY=0.5761 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.09446334838867 30019.03515625 51.25697326660156 32184.947265625 53.15090560913086 24834.255859375 54.093719482421875 24772.828125 56.39851760864258 27979.607421875 57.06993865966797 460263.53125 60.05569839477539 183776.703125 67.05423736572266 38300.72265625 67.05636596679688 26928.931640625 68.0496597290039 76442.7578125 70.0624008178711 66515.4375 70.06279754638672 59259.3359375 70.06515502929688 10420475.0 70.0675048828125 27562.630859375 70.06848907470703 32325.3125 70.37960815429688 25256.794921875 71.06851196289062 32857.66015625 72.08081817626953 79749.453125 72.08722686767578 24669.51953125 73.4153060913086 23200.908203125 83.0604019165039 95227.421875 84.06380462646484 34564.3828125 86.19821166992188 29911.37890625 87.05548095703125 31949.72265625 88.03934478759766 78655.1015625 89.25533294677734 25114.099609375 93.04479217529297 96015.4921875 95.06044006347656 119597.8125 97.07613372802734 56280.890625 98.06013488769531 41026.74609375 99.0916748046875 42772.8671875 109.10137176513672 32773.43359375 110.07138061523438 1285152.0 111.06841278076172 82849.1015625 111.07479095458984 449558.65625 111.07726287841797 55297.71484375 111.76417541503906 24238.353515625 112.08708190917969 281400.3125 114.10267639160156 115132.6875 115.08677673339844 175733.8125 116.07080078125 219203.703125 117.94171905517578 27087.568359375 127.11188507080078 63256.671875 128.12026977539062 25103.322265625 130.09764099121094 132725.21875 140.0820770263672 124081.625 156.0768585205078 433363.84375 157.07391357421875 41383.13671875 157.0801239013672 122615.8984375 158.09249877929688 294187.8125 175.11912536621094 1019521.625 175.12405395507812 45253.29296875 185.1036376953125 27881.921875 186.73568725585938 28084.05859375 195.11270141601562 37634.64453125 196.1697998046875 616315.9375 224.16468811035156 556629.5625 236.17591857910156 87174.34375 237.17919921875 102195.515625 253.09307861328125 35364.9375 254.6487274169922 30149.3203125 255.14527893066406 172282.71875 264.171142578125 64253.8828125 265.1742858886719 151834.59375 272.10687255859375 58698.85546875 272.172119140625 33249.1328125 304.0621337890625 24621.8671875 336.2769775390625 32122.310546875 356.25482177734375 54448.74609375 362.354736328125 29289.70703125 380.2013244628906 78349.921875 380.2661437988281 73684.2421875 381.2502136230469 102325.78125 398.1927490234375 24638.177734375 398.21343994140625 282602.1875 398.2427062988281 318634.75 398.27642822265625 11507668.0 407.6141357421875 29046.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTV PEPMASS=402.270966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTV SCANS=722 ADDUCT=[M+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-0fh9-9710300000-05abc01510d8a3e05a4f MS2_EXPLAINED_INTENSITY=0.8137 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.9958381652832 69943.0390625 53.743858337402344 56882.21484375 56.04954147338867 804000.375 57.06993865966797 1769709.875 57.236488342285156 66511.3046875 60.05567169189453 729947.0 62.002166748046875 68287.453125 67.0542984008789 324693.84375 68.04960632324219 80165.3203125 69.06990051269531 122330.09375 70.06517028808594 5428642.0 71.04915618896484 363382.21875 72.080810546875 726166.8125 74.06007385253906 2514585.5 83.06044006347656 548599.3125 83.72980499267578 71501.8125 84.04441833496094 3768535.0 84.080810546875 10996555.0 85.0284194946289 111368.1796875 85.04778289794922 255883.671875 85.0760726928711 115297.6796875 85.07772064208984 66359.4375 85.08418273925781 570950.5 88.07569122314453 147001.703125 95.06048583984375 589401.8125 97.07608795166016 427456.40625 98.06016540527344 144407.890625 98.0964126586914 78710.8125 100.05056762695312 190343.265625 101.07102966308594 216838.46875 101.10746002197266 222660.359375 102.05503845214844 1797085.75 106.25384521484375 58592.5546875 109.101318359375 244597.53125 111.09185028076172 136457.125 112.07582092285156 239349.0 112.0870361328125 1665296.25 113.07109069824219 328220.5 114.10274505615234 418778.59375 115.0866928100586 977680.125 116.07076263427734 958941.0 118.08651733398438 73126.7734375 120.06561279296875 120942.5703125 126.12782287597656 132454.890625 127.11193084716797 331153.6875 129.06610107421875 113448.796875 129.10238647460938 7822500.5 130.04995727539062 991197.25 130.0863494873047 828212.875 130.09751892089844 551444.0625 130.10572814941406 454140.3125 131.05340576171875 101712.375 131.08966064453125 80236.453125 133.9590301513672 59636.671875 138.92239379882812 64448.09765625 140.08209228515625 92335.15625 144.1383819580078 1391310.25 145.1419219970703 199267.796875 145.90097045898438 68258.1875 146.214599609375 66873.890625 147.07652282714844 826743.6875 147.11293029785156 1158421.5 147.26473999023438 55165.90234375 148.07980346679688 126403.2734375 150.05856323242188 77819.03125 150.10284423828125 77367.71875 151.88046264648438 63689.88671875 157.1087188720703 91337.875 158.09246826171875 1122226.75 175.11904907226562 1374330.75 195.1133270263672 116827.125 196.10804748535156 75575.640625 197.06723022460938 62651.578125 198.08750915527344 79703.8359375 200.16514587402344 72172.7734375 210.14913940429688 115645.1328125 210.1854248046875 82293.8828125 213.13502502441406 73085.953125 216.36917114257812 63091.10546875 227.17593383789062 241365.5 228.1597442626953 206730.25 237.19642639160156 248590.453125 238.1918487548828 87896.4296875 241.19122314453125 94287.25 242.17544555664062 330996.75 253.93202209472656 65605.421875 255.17063903808594 576098.0625 255.20692443847656 1702408.625 256.1550598144531 216637.125 256.174072265625 216228.515625 256.2103271484375 338699.46875 258.1456298828125 82897.09375 258.1566162109375 170478.796875 259.1405334472656 146835.515625 266.1869201660156 245446.203125 266.7511291503906 59160.77734375 271.09381103515625 72837.4296875 273.2177429199219 82731.0859375 276.1561584472656 69774.921875 283.2132873535156 375762.34375 284.197265625 215378.4375 294.70068359375 68986.609375 301.2236328125 1606893.625 302.22686767578125 85615.9765625 340.2348937988281 74587.5 340.27203369140625 76589.828125 356.04376220703125 63906.58984375 358.24530029296875 92451.0703125 358.533203125 63956.0 367.23388671875 103106.21875 384.24847412109375 119180.078125 384.2615966796875 253468.5 386.806640625 78054.3984375 402.2721252441406 9924475.0 402.2989196777344 299903.78125 402.315185546875 133868.203125 403.27508544921875 87643.5546875 418.6407470703125 67807.109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTW PEPMASS=384.260529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTW SCANS=1154 ADDUCT=[M-H2O+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-001i-7719000000-1a480ae1d1793eb9c514 MS2_EXPLAINED_INTENSITY=0.5975 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.70079803466797 6146.37353515625 53.143585205078125 5902.26318359375 55.05432891845703 12072.5283203125 56.04957580566406 37075.81640625 57.03363800048828 7078.80029296875 57.0699577331543 295915.59375 58.06520080566406 8643.1845703125 58.49956130981445 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PEPMASS=464.28668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N5O5/c1-2-3-4-5-6-9-20(30)27-18(8-7-14-26-23(24)25)21(31)28-19(22(32)33)15-16-10-12-17(29)13-11-16/h10-13,18-19,29H,2-9,14-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=BIKLCOPSQDSGDC-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTX SCANS=701 ADDUCT=[M+H]+ EXACTMASS=463.27947 FORMULA=C23H37N5O5 SPLASH=splash10-03dr-5910800000-ea0bf4a43377fb1ad3ca MS2_EXPLAINED_INTENSITY=0.6404 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.352439880371094 44409.18359375 51.58755111694336 840076.4375 51.588836669921875 43990.2890625 54.5858268737793 42438.765625 55.05427932739258 54521.86328125 55.33437728881836 39783.25390625 56.519287109375 49663.41796875 57.06992721557617 1212552.625 60.05567932128906 876218.875 67.05428314208984 136156.859375 70.06517028808594 5729584.0 71.04918670654297 366156.6875 72.08082580566406 709003.125 73.99076080322266 43112.13671875 74.99422454833984 49814.63671875 84.04446411132812 87961.75 85.0760498046875 149827.34375 88.07575225830078 75523.4453125 91.05426788330078 1190423.0 95.0604248046875 551318.875 97.07608032226562 412165.84375 98.06014251708984 148617.0625 102.05503845214844 109469.546875 103.05835723876953 44945.671875 107.0492935180664 170390.203125 109.1010513305664 56932.16015625 110.06006622314453 56644.515625 112.08704376220703 1852761.0 113.07106018066406 322472.28125 114.10270690917969 487194.53125 115.08670806884766 1132194.5 116.07072448730469 1246640.875 118.06511688232422 81134.5546875 119.04928588867188 1096511.125 123.04422760009766 92799.46875 127.11180877685547 102468.8984375 130.09762573242188 525278.125 133.0972137451172 67250.0625 136.0729217529297 100403.796875 136.0758056640625 10281798.0 140.08192443847656 98954.109375 144.138427734375 714749.5625 146.44000244140625 52591.1015625 147.04405212402344 86832.546875 157.10865783691406 73074.875 158.09251403808594 1316118.875 161.17994689941406 47555.43359375 165.05467224121094 240070.84375 170.0925750732422 46350.4921875 175.11904907226562 2216819.75 181.62765502929688 48227.578125 182.08120727539062 138486.15625 188.10690307617188 68374.015625 189.31663513183594 46263.44921875 192.49923706054688 46165.51953125 196.17030334472656 45575.6328125 202.5327606201172 50481.99609375 206.0926513671875 209898.078125 233.12838745117188 60109.875 238.1915283203125 88444.5078125 241.1913299560547 128700.84375 242.17486572265625 320334.4375 262.1803894042969 294320.25 262.3371887207031 48726.265625 266.18646240234375 271486.40625 275.1505126953125 86892.265625 278.1501159667969 98060.0390625 283.2131652832031 493977.15625 284.1972351074219 275722.0 288.126953125 47726.8046875 290.1751403808594 253351.234375 301.2153015136719 35957.15234375 301.22369384765625 1793623.625 304.1294860839844 59802.64453125 321.1560363769531 182033.015625 405.2402648925781 58635.65234375 417.2040710449219 47265.90625 422.266845703125 57143.02734375 446.2760925292969 152671.0 447.259521484375 70360.2265625 452.10675048828125 44741.03515625 456.8382263183594 46021.1328125 464.28692626953125 20333754.0 464.32916259765625 83654.75 465.2904052734375 96421.609375 480.46307373046875 55500.84375 490.2697448730469 44005.0546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTY PEPMASS=400.29187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H37N5O4/c1-4-5-6-7-8-11-15(25)23-14(10-9-12-22-19(20)21)17(26)24-16(13(2)3)18(27)28/h13-14,16H,4-12H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,16-/m0/s1 INCHIAUX=MWRXHYVAQQEMOI-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTY SCANS=746 ADDUCT=[M+H]+ EXACTMASS=399.28455 FORMULA=C19H37N5O4 SPLASH=splash10-0uk9-9612800000-a0a7299546bf877d98e4 MS2_EXPLAINED_INTENSITY=0.6651 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.820438385009766 69704.1953125 54.215362548828125 63821.640625 54.649574279785156 81558.5 55.05433654785156 474446.90625 55.23283004760742 73069.890625 57.0699577331543 1464994.125 57.538848876953125 62832.1953125 60.055694580078125 1028901.875 60.68665313720703 74114.8125 67.0542984008789 205810.96875 70.06519317626953 7859982.5 71.04924011230469 548929.3125 71.06852722167969 83993.4453125 72.0790023803711 81800.8203125 72.0792465209961 99083.1640625 72.08084106445312 7987634.5 79.69448852539062 73206.6953125 84.0808334350586 268596.125 84.63944244384766 78238.8046875 85.07598876953125 109834.015625 88.07574462890625 244244.953125 93.0643081665039 69822.484375 95.06049346923828 961778.375 97.07611846923828 594988.1875 98.06013488769531 341863.21875 98.09651947021484 94578.5078125 103.6124267578125 65847.265625 107.16341400146484 69521.703125 109.10137176513672 107995.1640625 111.58976745605469 74656.59375 112.08707427978516 2695214.75 113.0710220336914 476990.34375 114.1027603149414 774918.0 115.08674621582031 1464812.125 116.07080078125 1569449.375 118.0864486694336 229293.921875 119.95616149902344 68250.0 124.11238861083984 91661.84375 126.12793731689453 100311.890625 126.64629364013672 70516.3984375 127.1119155883789 217373.546875 129.10227966308594 187385.046875 130.09765625 760608.5625 140.0819854736328 133148.828125 141.0224151611328 61875.47265625 142.09771728515625 157531.734375 144.13845825195312 1367687.875 145.2257843017578 66958.6484375 147.1129913330078 72716.1328125 152.10751342773438 110568.09375 157.10870361328125 181301.171875 158.0926055908203 2075289.875 165.14825439453125 77864.75 169.1337890625 106504.15625 170.1177978515625 92716.4921875 175.119140625 2506972.25 194.12875366210938 77530.046875 198.18553161621094 303648.625 211.15542602539062 119487.96875 211.40704345703125 69944.2109375 214.15512084960938 116613.2734375 215.13943481445312 152466.0625 223.1805877685547 134089.046875 226.18052673339844 261990.84375 232.19363403320312 66306.2265625 233.05328369140625 66239.859375 238.19200134277344 131484.03125 241.19131469726562 276858.0625 242.17539978027344 690098.75 257.1612243652344 318260.15625 266.1867370605469 473248.625 274.23876953125 62480.5390625 283.2131652832031 652136.375 284.1971435546875 485424.90625 289.737548828125 83706.8828125 301.2237854003906 4671659.5 328.6820068359375 67767.6953125 341.2438049316406 93568.9375 357.32391357421875 62279.54296875 363.2452697753906 58408.71875 367.18389892578125 60260.875 378.6531677246094 61031.69140625 382.2808532714844 143876.96875 383.2662658691406 131460.390625 400.292236328125 21811554.0 421.9969177246094 77493.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVTZ PEPMASS=387.223755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N4O6/c1-2-3-4-5-6-7-15(24)20-12(10-14(19)23)16(25)21-11(17(26)27)8-9-13(18)22/h11-12H,2-10H2,1H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ARHSKMYYDCPOHN-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVTZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVTZ SCANS=689 ADDUCT=[M+H]+ EXACTMASS=386.21653 FORMULA=C17H30N4O6 SPLASH=splash10-003r-9822000000-59bc6f3d312851edb698 MS2_EXPLAINED_INTENSITY=0.8885 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.69632339477539 34133.71875 55.05437469482422 42530.23046875 56.04949188232422 77434.6875 57.069942474365234 1302632.375 61.52022933959961 39068.4765625 63.84830856323242 36474.98046875 67.05431365966797 212279.25 69.06995391845703 61819.95703125 70.02876281738281 297603.0 70.06517791748047 147312.5625 73.47193908691406 36958.24609375 74.02369689941406 39874.40625 82.06523132324219 49656.05078125 83.0604248046875 359772.28125 84.04442596435547 1698994.375 84.08081817626953 8744939.0 85.02845764160156 61767.18359375 85.08399963378906 35392.2109375 87.05534362792969 2153866.75 88.03935241699219 445263.71875 88.07576751708984 36657.8359375 93.64067840576172 36868.96875 98.02371978759766 139701.078125 101.07109832763672 314104.96875 101.107421875 228872.921875 101.42461395263672 42346.26171875 102.05496978759766 69544.125 109.10128021240234 123584.8203125 110.07134246826172 176672.28125 111.09178924560547 145049.671875 112.0759506225586 90328.578125 115.0504379272461 76430.8515625 117.48421478271484 36189.4140625 122.6591567993164 38536.33203125 125.07086181640625 62023.62890625 126.12779998779297 46197.50390625 127.11187744140625 377988.6875 128.9288787841797 35353.83984375 129.06594848632812 60438.0078125 129.10238647460938 6601992.0 130.05001831054688 898323.5625 130.08642578125 748152.3125 130.4845428466797 39688.72265625 133.0609588623047 286432.0625 136.0394287109375 220275.71875 139.08663940429688 70390.609375 144.13839721679688 515314.125 147.0765838623047 1379489.0 147.1129150390625 1461598.5 147.14134216308594 39993.52734375 156.07681274414062 74172.015625 157.09730529785156 57090.94921875 181.0611114501953 44527.9453125 184.10838317871094 83151.4453125 185.05577087402344 82167.25 190.60598754882812 36041.75 209.09243774414062 180975.890625 210.18577575683594 67188.9296875 213.15975952148438 100669.3828125 219.36302185058594 41817.703125 223.04103088378906 35733.51953125 226.08242797851562 51464.7890625 226.1188201904297 236856.9375 227.1033477783203 51110.71875 227.17572021484375 98321.3984375 237.1964874267578 241762.953125 241.1548614501953 596540.375 242.1390380859375 40994.1484375 244.12918090820312 69806.1171875 255.17056274414062 565633.4375 255.20701599121094 1424752.625 261.09051513671875 42446.703125 261.15606689453125 102371.8671875 264.17132568359375 40777.46484375 273.2178039550781 65904.71875 275.7882995605469 35374.3984375 280.915283203125 39532.66015625 300.1004638671875 36469.54296875 325.17633056640625 243458.671875 352.2228088378906 85485.953125 353.1714782714844 78138.0078125 367.4474792480469 35960.61328125 369.25018310546875 162030.90625 370.19732666015625 50439.6640625 370.2339782714844 198215.625 387.2604675292969 3080580.5 387.27392578125 56399.67578125 388.25616455078125 117032.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU0 PEPMASS=369.213379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N4O6/c1-2-3-4-5-6-7-15(24)20-12(10-14(19)23)16(25)21-11(17(26)27)8-9-13(18)22/h11-12H,2-10H2,1H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ARHSKMYYDCPOHN-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU0 SCANS=1109 ADDUCT=[M-H2O+H]+ EXACTMASS=386.21653 FORMULA=C17H30N4O6 SPLASH=splash10-03di-2913000000-27d5a355be6b538d429a MS2_EXPLAINED_INTENSITY=0.911 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.79557418823242 4780.9052734375 50.84354019165039 4390.1923828125 51.261959075927734 4674.35302734375 56.0495719909668 11839.5869140625 57.06995391845703 126931.640625 58.06523132324219 4425.75537109375 58.14133834838867 5057.455078125 59.66552734375 4045.70361328125 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Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU1 SCANS=678 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2922000000-9005d16886283f1ab381 MS2_EXPLAINED_INTENSITY=0.9072 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.69669723510742 27481.265625 55.01797866821289 25952.595703125 56.049503326416016 47538.0234375 57.069923400878906 694202.125 59.81199264526367 32038.431640625 67.05420684814453 75546.4140625 68.04955291748047 43087.390625 68.65653991699219 26888.935546875 69.044921875 30609.228515625 70.02877044677734 266931.875 73.13253021240234 24290.298828125 76.62251281738281 27711.26171875 79.63092041015625 25676.125 81.04470825195312 122174.5390625 81.06986999511719 30229.859375 82.0527114868164 57446.89453125 83.0604248046875 839261.25 85.34733581542969 24609.001953125 87.05532836914062 1754993.0 88.03936004638672 292986.46875 90.5000228881836 23985.708984375 93.04476928710938 649907.625 94.80844116210938 23797.12890625 95.06044006347656 930032.6875 95.06240844726562 42008.01171875 98.02378845214844 40392.171875 98.09656524658203 24951.255859375 101.41863250732422 25524.244140625 107.06034851074219 32544.46875 108.0557861328125 72871.9140625 109.10125732421875 50830.35546875 110.06539154052734 27121.30078125 110.06611633300781 30217.09375 110.07132720947266 10972176.0 110.07621765136719 51413.4296875 111.05529022216797 79160.03125 114.95172119140625 27001.46484375 114.95405578613281 30491.2734375 115.05030059814453 30423.88671875 120.0556869506836 44116.16015625 122.07131958007812 60614.95703125 126.10076141357422 28062.66796875 127.1118392944336 145317.796875 133.70840454101562 26654.7421875 134.07118225097656 25595.87890625 135.0551300048828 24454.46875 136.05059814453125 164609.84375 136.0870819091797 68777.8125 137.08218383789062 28502.3515625 138.06629943847656 38665.20703125 144.05569458007812 41604.171875 144.1382598876953 25992.0 146.0714111328125 32367.978515625 155.72303771972656 27930.78515625 156.0768280029297 5741994.5 156.08018493652344 29272.8125 162.06631469726562 126009.9375 163.09774780273438 29982.99609375 165.0770263671875 164606.890625 166.0612030029297 43782.1875 172.05062866210938 90428.1796875 179.0929412841797 51351.921875 189.0770263671875 92374.7265625 190.0561065673828 46713.6953125 190.061279296875 724818.6875 191.09295654296875 178850.203125 192.0769805908203 58028.2734375 195.14898681640625 39217.6015625 206.1035614013672 33385.71875 207.08779907226562 623365.0625 207.48448181152344 24086.43359375 208.0718231201172 51396.58984375 213.15992736816406 42505.5625 217.07235717773438 35406.29296875 223.73971557617188 24888.93359375 225.0982208251953 73817.140625 235.0828399658203 304049.0625 236.06666564941406 343926.84375 236.17591857910156 640483.625 241.15528869628906 125609.2734375 252.1092071533203 155529.78125 253.0933380126953 460197.40625 264.1708984375 1110912.5 264.1779479980469 20041.65234375 270.12005615234375 289891.8125 273.3410339355469 27520.740234375 321.12103271484375 28117.4609375 333.192138671875 52427.2578125 334.2245788574219 85642.7421875 339.1915283203125 26720.20703125 347.17388916015625 32168.37109375 361.18768310546875 45531.2109375 378.2137451171875 664099.125 379.19775390625 1144752.875 379.2130432128906 59807.87890625 396.2243347167969 2500753.25 396.2481689453125 50419.4296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU2 PEPMASS=396.224091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU2 SCANS=923 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2921000000-21801fae162314b16760 MS2_EXPLAINED_INTENSITY=0.8314 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.99957275390625 13046.5947265625 53.28816223144531 11061.7548828125 56.049522399902344 31767.8984375 57.06996154785156 346596.5 58.065189361572266 18864.015625 58.073333740234375 18352.65625 64.10903930664062 13632.5751953125 67.05425262451172 46076.5078125 68.0494613647461 28308.46484375 68.1261978149414 11284.462890625 69.06997680664062 53424.953125 70.02885437011719 60304.32421875 70.06517028808594 31142.859375 72.35289001464844 11255.0 76.02156829833984 16187.3994140625 78.53799438476562 11866.923828125 81.04475402832031 51238.32421875 82.05268096923828 43893.7890625 82.62067413330078 12386.228515625 83.06044006347656 542609.875 84.06378936767578 39955.09375 86.09650421142578 588596.4375 87.05535888671875 529494.0 87.09356689453125 19263.611328125 87.09986877441406 173195.984375 88.03937530517578 104947.2421875 93.04481506347656 387457.8125 94.04194641113281 15269.05859375 94.04813385009766 26254.455078125 95.06047821044922 464014.84375 96.06372833251953 25652.666015625 96.3500747680664 11779.244140625 98.023681640625 13971.4326171875 108.05572509765625 19974.615234375 109.1012954711914 22366.841796875 110.06629943847656 19822.904296875 110.07132720947266 6467082.5 110.07575988769531 24122.5078125 110.07657623291016 22701.51953125 110.07726287841797 22651.04296875 111.05542755126953 45104.44921875 111.06845092773438 169602.34375 111.0748062133789 775197.75 112.08702087402344 17720.634765625 115.05018615722656 11213.90625 120.0557861328125 30134.080078125 120.08101654052734 28074.23828125 121.0400161743164 11918.0234375 121.08411407470703 16615.55078125 122.07139587402344 38725.0625 125.97508239746094 11661.6943359375 126.37359619140625 12057.8212890625 127.112060546875 59366.59765625 127.16397094726562 12610.6337890625 131.4669189453125 10281.615234375 134.0715789794922 21926.69921875 136.0507354736328 82030.625 136.0869598388672 33913.40234375 138.06622314453125 28188.9765625 144.13848876953125 17608.5 144.19882202148438 13170.6826171875 146.0714569091797 12003.8916015625 147.6539764404297 12453.6044921875 156.076904296875 3033443.25 157.07383728027344 51245.29296875 157.08026123046875 436849.46875 158.93589782714844 11890.0625 162.0665283203125 61858.87890625 165.07720947265625 42732.28515625 166.06130981445312 33136.7421875 172.050537109375 25248.63671875 179.09286499023438 14085.2021484375 189.07748413085938 18380.021484375 190.05606079101562 19353.203125 190.06130981445312 224340.078125 191.09298706054688 35175.81640625 192.076904296875 29022.12890625 195.14932250976562 15294.9970703125 207.0879364013672 165683.828125 208.07144165039062 16454.4375 212.2015838623047 22123.263671875 213.09844970703125 15516.6865234375 213.16024780273438 15464.857421875 213.3699951171875 13047.556640625 216.84645080566406 11393.2265625 218.0559539794922 25335.53125 225.098388671875 24730.12109375 235.0828094482422 110872.1875 236.06649780273438 75940.390625 236.17596435546875 504082.875 237.1725616455078 18805.26953125 237.1793670654297 179026.265625 241.15475463867188 46700.8984375 252.10940551757812 48078.64453125 252.15414428710938 15956.73046875 253.09349060058594 126960.40625 264.16168212890625 23178.521484375 264.1709899902344 816660.0 265.1745300292969 351715.71875 269.16204833984375 25887.625 270.1202697753906 103749.109375 270.1644287109375 37520.20703125 282.18145751953125 39796.4296875 283.18463134765625 18001.763671875 333.1922607421875 16924.90234375 334.22454833984375 26576.8203125 361.1871643066406 20665.390625 378.1437683105469 14609.4423828125 378.2138977050781 264414.75 378.2583312988281 71344.8203125 379.19805908203125 411226.59375 396.22454833984375 989534.75 396.269287109375 635821.4375 396.2842712402344 12311.7275390625 397.20867919921875 19141.3203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU3 PEPMASS=372.249268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H33N3O5/c1-4-6-7-8-9-10-15(23)20-13(11-14(19)22)17(24)21-16(18(25)26)12(3)5-2/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t12-,13-,16-/m0/s1 INCHIAUX=NNISTNPKLTVFTB-XEZPLFJOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU3 SCANS=793 ADDUCT=[M+H]+ EXACTMASS=371.24202 FORMULA=C18H33N3O5 SPLASH=splash10-00di-9622000000-7908102f3009fd76649c MS2_EXPLAINED_INTENSITY=0.8647 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.38623809814453 48398.32421875 52.45392990112305 47333.5 52.45576095581055 49887.42578125 54.27583694458008 50759.50390625 55.054344177246094 397756.84375 56.04957580566406 133653.15625 57.06997299194336 2220005.75 57.46593475341797 48910.875 60.05570602416992 198012.078125 60.96681213378906 40220.7578125 63.89103698730469 45977.34765625 67.05435943603516 213740.46875 69.06996154785156 406040.875 70.02883911132812 252063.203125 70.06521606445312 2208350.5 71.04922485351562 153477.703125 71.0685806274414 87740.171875 72.07897186279297 51794.38671875 72.07923126220703 47875.1015625 72.08086395263672 5342246.5 74.02375793457031 163423.515625 76.72600555419922 47321.6796875 82.26947021484375 46723.515625 83.06049346923828 413006.125 84.04447937011719 1509142.375 84.08085632324219 6699787.5 85.06484985351562 51859.93359375 86.09651947021484 4326523.5 87.05538177490234 2860680.5 88.0394058227539 106059.4765625 88.07577514648438 99352.2578125 90.05506896972656 61346.28125 95.06053924560547 221950.5 97.0761489868164 112872.5390625 98.02377319335938 105365.71875 101.07108306884766 221283.578125 101.10743713378906 128718.0234375 105.92420959472656 44593.43359375 109.10134887695312 205247.015625 109.51651763916016 41170.875 110.02384948730469 74390.890625 111.09188079833984 68565.40625 112.07576751708984 103437.671875 112.08714294433594 736051.25 113.07119750976562 85146.203125 113.10762786865234 53514.046875 114.05511474609375 114308.5625 114.06635284423828 99556.1640625 114.1026840209961 104892.1796875 115.0504150390625 183154.796875 115.08682250976562 428026.90625 116.03427124023438 54352.734375 116.07081604003906 285740.71875 117.14830780029297 53740.25 117.96695709228516 41371.390625 118.08639526367188 84375.546875 126.12789154052734 90572.3515625 127.11195373535156 780031.1875 129.0659942626953 70066.84375 129.10244750976562 5879791.5 130.05006408691406 758026.5625 130.08651733398438 840757.3125 130.0977020263672 144502.0 132.10208129882812 314052.75 133.0609588623047 998046.5625 138.09153747558594 93732.9140625 139.0236053466797 47269.32421875 140.08201599121094 49055.59375 141.1024627685547 183769.953125 142.48500061035156 49870.56640625 143.11798095703125 76438.875 144.13845825195312 1017412.4375 147.07662963867188 1188269.75 147.1129913330078 1628189.25 155.1180877685547 243724.640625 157.83143615722656 46397.53125 158.0926055908203 395048.96875 158.119384765625 44504.83984375 158.31637573242188 54384.421875 164.7252960205078 45711.921875 166.0863037109375 94070.15625 175.11907958984375 485685.09375 183.11309814453125 150502.96875 186.12393188476562 48894.6015625 189.12367248535156 108229.296875 196.169677734375 78924.6796875 196.64617919921875 45046.44140625 198.1492156982422 129319.2109375 198.18540954589844 472396.46875 200.1397247314453 111008.3046875 200.91513061523438 44907.88671875 207.0204620361328 43246.6171875 212.09254455566406 67616.0 212.20118713378906 778587.0625 213.16030883789062 386531.3125 226.1803741455078 350129.78125 227.1757049560547 163279.03125 228.13455200195312 72977.375 229.11878967285156 84263.4609375 229.12985229492188 159324.640625 237.19618225097656 292696.5625 240.19607543945312 390139.875 241.15499877929688 1388927.625 241.19174194335938 50377.26171875 246.18124389648438 66690.1328125 255.17076110839844 601629.0 255.2071075439453 1494237.0 255.21563720703125 62625.890625 262.3369445800781 48650.89453125 266.1866455078125 124477.0390625 267.32098388671875 42546.203125 273.21783447265625 320290.125 283.21319580078125 137568.703125 284.19732666015625 67482.6171875 301.2236633300781 610481.6875 304.8367004394531 49099.41796875 309.2176513671875 596217.4375 326.2800598144531 50798.66015625 354.2759094238281 207128.4375 372.19622802734375 65581.53125 372.2611389160156 4329310.0 372.28558349609375 2784908.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU4 PEPMASS=387.260144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H34N4O5/c1-2-3-4-5-6-10-16(24)21-14(12-15(20)23)17(25)22-13(18(26)27)9-7-8-11-19/h13-14H,2-12,19H2,1H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-/m0/s1 INCHIAUX=HOPRNPLBAWYAIB-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU4 SCANS=672 ADDUCT=[M+H]+ EXACTMASS=386.25292 FORMULA=C18H34N4O5 SPLASH=splash10-0040-9722000000-62cd4d0a0845d6fdbd64 MS2_EXPLAINED_INTENSITY=0.8692 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.26300048828125 61813.1484375 56.04951858520508 214776.28125 57.06992721557617 1784946.0 60.111732482910156 52923.2890625 61.61376953125 55109.12109375 63.20403289794922 56718.23046875 67.05432891845703 247861.0 68.6473617553711 59646.68359375 69.0699234008789 145540.46875 70.0287857055664 498474.65625 70.065185546875 146273.515625 74.02366638183594 87687.0390625 82.06510925292969 96944.5078125 83.0604019165039 127202.34375 84.04441833496094 745757.625 84.08080291748047 14645802.0 84.08362579345703 110303.1015625 84.08414459228516 65120.26953125 85.0648422241211 77141.6328125 86.09648895263672 96608.65625 87.0168685913086 60059.03515625 87.05352020263672 94969.9375 87.05533599853516 4271383.5 88.03934478759766 1036460.4375 88.90850830078125 56792.33203125 94.7138442993164 59397.5859375 94.79905700683594 51779.26171875 95.04925537109375 70787.53125 98.02373504638672 96558.90625 98.53555297851562 60988.3046875 101.07105255126953 131223.40625 101.10741424560547 224499.34375 109.10130310058594 100938.3203125 111.09174346923828 313726.34375 112.07581329345703 236116.15625 115.05020141601562 86585.90625 118.84746551513672 52573.2578125 126.12793731689453 69769.375 127.11186218261719 462411.5 129.1023712158203 12141194.0 129.10765075683594 87184.671875 129.1085968017578 68658.84375 130.05003356933594 496609.8125 130.0863800048828 1733432.625 133.0609588623047 306293.78125 137.08973693847656 54800.72265625 139.08670043945312 170900.640625 140.9505157470703 52866.296875 144.13836669921875 291516.8125 145.09559631347656 59187.19921875 145.13404846191406 60729.37109375 147.0766143798828 569470.3125 147.11289978027344 3302916.75 147.11671447753906 120208.3671875 149.4032440185547 57121.0859375 151.0980987548828 59625.6015625 153.1026611328125 62307.75 157.09713745117188 106416.109375 163.08642578125 67812.1328125 167.08204650878906 86417.3984375 184.10824584960938 206708.984375 187.71600341796875 50598.37890625 198.12368774414062 53887.15625 208.108154296875 74113.8515625 209.09213256835938 422311.53125 210.18548583984375 277329.65625 211.21832275390625 52435.94921875 213.15977478027344 205822.046875 222.85426330566406 45810.75390625 226.11892700195312 469194.46875 227.10264587402344 82196.1875 228.48387145996094 51056.6875 236.26275634765625 59303.19140625 237.1963653564453 409161.21875 241.15480041503906 888937.6875 244.1292266845703 179190.671875 255.17051696777344 66222.7265625 255.2069549560547 2495872.5 261.1558837890625 341463.71875 271.0551452636719 55423.23046875 273.2177429199219 157158.234375 282.12982177734375 56744.41796875 325.1763000488281 145340.28125 352.2236328125 249938.140625 369.24993896484375 258770.796875 370.23370361328125 645635.8125 373.9298400878906 51816.125 378.7388916015625 59052.3125 387.2430725097656 107476.453125 387.26043701171875 6143125.5 388.2560119628906 66091.3203125 395.73291015625 56998.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU5 PEPMASS=445.244507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H32N4O5/c1-2-3-4-5-6-11-21(29)26-18(13-20(24)28)22(30)27-19(23(31)32)12-15-14-25-17-10-8-7-9-16(15)17/h7-10,14,18-19,25H,2-6,11-13H2,1H3,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=RYWPBYVRVSWDBK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU5 SCANS=692 ADDUCT=[M+H]+ EXACTMASS=444.23727 FORMULA=C23H32N4O5 SPLASH=splash10-08fr-1910100000-063308739fe5fef2516d MS2_EXPLAINED_INTENSITY=0.8978 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04948806762695 121094.65625 57.06993865966797 558013.8125 57.88662338256836 43744.8046875 58.25477981567383 48151.79296875 62.119544982910156 45383.4609375 63.03219985961914 46462.82421875 68.0495834350586 48945.5625 70.06513977050781 55072.546875 70.46098327636719 46183.99609375 75.32173156738281 46945.625 77.21121215820312 41378.81640625 78.30924224853516 43733.95703125 79.18950653076172 40490.97265625 80.12625885009766 50111.79296875 81.04470825195312 116174.8359375 82.0527114868164 92465.5859375 83.06041717529297 1641130.25 83.24018859863281 49780.8984375 84.08074188232422 74797.6640625 91.05427551269531 1491640.0 93.0447769165039 1109178.375 95.0604476928711 1238401.75 107.04922485351562 99433.1875 107.98892211914062 44243.6171875 110.06485748291016 53867.66015625 110.07132720947266 18985536.0 110.07630157470703 81454.3828125 111.05550384521484 61234.19921875 112.08715057373047 65516.9921875 118.0652084350586 62597.0703125 119.04927825927734 1208169.125 119.62985229492188 46590.7890625 136.07582092285156 6719635.0 136.07870483398438 68780.0703125 138.0663299560547 88625.5703125 147.0443572998047 49802.1328125 151.22482299804688 43468.94921875 156.07684326171875 12142477.0 156.08506774902344 57054.18359375 157.0799560546875 47751.50390625 166.06106567382812 102280.3125 173.82644653320312 51551.60546875 180.80540466308594 56021.98046875 228.11331176757812 252066.921875 233.62689208984375 41511.88671875 236.17591857910156 1599366.0 262.1802673339844 253636.0625 264.1708984375 2799490.75 273.13470458984375 110174.484375 282.1816711425781 81729.7421875 284.10272216796875 56513.9140625 287.962158203125 48663.26953125 290.1753845214844 78986.5234375 294.94970703125 46461.15625 301.1298828125 321187.9375 319.1403503417969 529075.875 427.23419189453125 567152.75 445.2447509765625 4739125.0 445.2852478027344 80140.984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU6 PEPMASS=387.248871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O6/c1-4-6-7-8-9-10-15(22)20-14(11-12-16(23)24)18(25)21-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NMLFXOKVOMAGAB-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU6 SCANS=828 ADDUCT=[M+H]+ EXACTMASS=386.24169 FORMULA=C19H34N2O6 SPLASH=splash10-001r-9621000000-819baefdf9519ed3a7e3 MS2_EXPLAINED_INTENSITY=0.8078 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.51512908935547 27416.91015625 53.68950653076172 32678.5078125 53.822269439697266 29967.583984375 55.05436706542969 32578.712890625 56.04955291748047 342325.375 56.34781265258789 31750.185546875 57.06995391845703 1235285.875 57.16357421875 29773.603515625 58.06517028808594 47783.28515625 58.073265075683594 98679.5 60.01966857910156 27651.107421875 67.05426788330078 128081.5703125 69.03333282470703 38026.5703125 69.06993103027344 387790.25 70.02881622314453 74285.140625 70.0651626586914 94272.0 70.07331848144531 43829.1171875 72.08084106445312 64680.0234375 79.05426025390625 41710.578125 83.0604476928711 384094.5625 84.04444122314453 4007357.0 84.06079864501953 28915.755859375 84.0636978149414 55028.90234375 84.0808334350586 6064476.0 85.02843475341797 97312.328125 85.04776763916016 182652.171875 85.07798767089844 52952.7890625 85.08419036865234 1137539.75 85.08680725097656 33459.1484375 86.09648895263672 6032207.5 87.05377197265625 49929.23828125 87.05537414550781 636088.4375 87.09355926513672 36636.515625 87.09984588623047 495051.4375 88.03935241699219 125375.671875 96.94646453857422 32295.705078125 100.07591247558594 35370.890625 101.07103729248047 136071.140625 101.10745239257812 145774.265625 102.05506896972656 2547497.25 103.44413757324219 30426.677734375 105.0699691772461 786240.0625 109.10125732421875 108251.3515625 110.07141876220703 237557.890625 111.09181213378906 100787.5546875 112.07579040527344 125527.46875 116.07073211669922 34893.86328125 118.82353210449219 31787.7578125 123.19275665283203 31309.48828125 126.12799072265625 65386.57421875 127.11190795898438 214953.875 129.0660400390625 56406.4765625 129.1024169921875 5002148.5 130.0500030517578 567169.0 130.08645629882812 469046.0625 130.09942626953125 97676.84375 130.1057891845703 1077344.375 130.8986053466797 31844.39453125 131.0535125732422 55150.83984375 131.0895538330078 68123.078125 132.10206604003906 444321.78125 133.0609588623047 76678.1328125 144.13845825195312 482978.78125 145.1417694091797 265728.1875 147.0765838623047 472677.03125 147.11297607421875 806128.8125 148.06057739257812 651649.1875 148.07994079589844 115411.4765625 148.116455078125 181166.75 149.04977416992188 31226.5703125 156.07675170898438 53512.58984375 171.0763702392578 48108.984375 178.70501708984375 32754.115234375 197.12860107421875 39939.56640625 209.09255981445312 42079.5546875 210.1317138671875 36390.33203125 211.18919372558594 44052.50390625 212.2011260986328 997551.0625 213.1601104736328 31633.646484375 213.20416259765625 99207.5234375 223.1448516845703 32699.984375 226.11892700195312 80026.3671875 227.1754913330078 48199.0078125 228.15966796875 454395.0 228.17868041992188 59652.41015625 237.1964569091797 120934.828125 238.1997528076172 83881.9375 240.19606018066406 741390.0625 241.1549072265625 147891.859375 241.19924926757812 66418.1328125 243.13421630859375 87494.3671875 244.1299285888672 36830.73046875 244.1376953125 61441.14453125 255.17076110839844 261500.171875 255.20701599121094 976785.75 256.1546936035156 1211945.125 256.1737060546875 300168.1875 256.21038818359375 638482.5 261.20074462890625 43317.9765625 273.2172546386719 53886.23828125 274.2208557128906 105964.8828125 298.7503356933594 40951.56640625 325.1763000488281 57854.0 331.16876220703125 130287.140625 346.49420166015625 30497.115234375 369.2502136230469 51006.046875 369.29547119140625 50655.90234375 370.2343444824219 117566.515625 381.80889892578125 29387.70703125 387.18621826171875 58276.5078125 387.23223876953125 69988.828125 387.2607116699219 1166972.0 387.2786560058594 37026.1328125 387.30517578125 1215138.75 388.2564697265625 40012.671875 395.563232421875 33122.23828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU7 PEPMASS=410.239777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU7 SCANS=962 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-08fr-2910100000-aa2d325433503fb54e98 MS2_EXPLAINED_INTENSITY=0.8946 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.28497314453125 71497.171875 56.04951477050781 270488.5 57.06996154785156 993488.625 67.05431365966797 117672.9921875 68.0495376586914 88172.8359375 69.0699691772461 94225.3125 70.06514739990234 81204.4140625 78.11727905273438 74499.296875 81.04478454589844 139845.421875 82.05266571044922 163679.125 83.0604476928711 2174148.5 84.04444885253906 1014180.625 84.08084869384766 9318121.0 93.0447998046875 1169566.875 95.05866241455078 106963.5 95.06048583984375 1756173.5 95.06239318847656 82671.9921875 95.75391387939453 62834.11328125 99.18668365478516 63606.59765625 101.07110595703125 144079.1875 101.10743713378906 211897.5 110.07137298583984 27137196.0 110.07633209228516 83625.3984375 110.67552185058594 70262.5703125 111.05567932128906 96257.7421875 111.09190368652344 73611.0546875 111.56060028076172 57601.1796875 112.0758056640625 146710.5 112.08720397949219 92004.46875 121.03984069824219 101048.015625 123.09172058105469 65837.203125 126.12777709960938 103621.28125 129.10244750976562 4551669.5 130.0500030517578 155902.03125 130.0864715576172 154686.15625 135.72618103027344 66483.5625 138.06626892089844 88049.2734375 144.13841247558594 645464.8125 147.0765838623047 99739.2109375 147.11282348632812 78065.7734375 156.07688903808594 21174124.0 156.08514404296875 104495.796875 176.11825561523438 245958.234375 196.63363647460938 68565.1796875 203.12924194335938 79817.9921875 209.35287475585938 61827.3828125 227.1756134033203 91077.1953125 231.12423706054688 1068353.375 236.17596435546875 1707136.625 237.1957550048828 141395.71875 245.3975372314453 72194.8125 255.1704559326172 261439.40625 255.20718383789062 433715.71875 264.1710510253906 3587323.75 264.1777648925781 79108.828125 264.18011474609375 122429.28125 266.1616516113281 94898.34375 267.10894775390625 96331.3359375 281.1423034667969 66155.875 282.1815490722656 228459.5625 284.17156982421875 231433.140625 303.0144958496094 65253.8203125 317.1332702636719 63852.125 356.4453430175781 69285.421875 374.25555419921875 311049.84375 392.2293701171875 79720.0703125 392.2660827636719 655877.3125 410.24041748046875 1015578.3125 410.276611328125 6406836.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU8 PEPMASS=410.239594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU8 SCANS=681 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-03di-2910100000-a50ea83ef1ea0245f769 MS2_EXPLAINED_INTENSITY=0.9056 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.08622741699219 76964.9375 56.04952621459961 286553.84375 56.357643127441406 65959.0703125 57.069915771484375 1065314.75 61.85254669189453 60420.7421875 63.45918655395508 63196.15625 64.78509521484375 62730.35546875 67.05426788330078 128769.015625 74.06015014648438 83390.3046875 79.04979705810547 67965.390625 79.6969223022461 78112.6171875 81.04472351074219 179990.6875 82.05265045166016 152171.609375 83.0604019165039 4304277.0 84.0444107055664 4492792.5 84.04674530029297 86733.4609375 84.08080291748047 3615651.0 85.02848815917969 163071.25 88.07576751708984 248660.359375 93.04476928710938 1521226.125 95.06043243408203 1855554.875 95.20259094238281 63238.890625 96.94234466552734 68452.2421875 97.63584899902344 74538.1953125 99.8843994140625 72331.46875 101.07100677490234 747419.375 102.05487060546875 151887.78125 102.09127044677734 97800.1640625 102.57460021972656 61540.3359375 109.03711700439453 67478.7734375 109.10121154785156 96627.609375 110.02850341796875 83412.984375 110.07131958007812 28719564.0 110.0762710571289 110561.609375 111.05536651611328 146178.65625 112.0758285522461 84010.890625 121.03955841064453 114528.28125 127.11183166503906 115580.9140625 129.06607055664062 279193.5625 129.10235595703125 1637509.375 130.0499725341797 654294.4375 138.06654357910156 101187.390625 139.05015563964844 88953.734375 144.13836669921875 3261094.25 147.0764617919922 261635.28125 148.08702087402344 102465.828125 156.07681274414062 19907810.0 175.09776306152344 70844.65625 176.08189392089844 594287.0 182.15420532226562 78049.703125 184.80931091308594 73661.3671875 195.66258239746094 73747.71875 205.3659210205078 70307.0078125 210.14927673339844 104220.0546875 220.119384765625 295194.75 221.1033172607422 439190.71875 227.1756591796875 248159.296875 231.12413024902344 360389.15625 233.3362579345703 66371.640625 236.1758575439453 2225516.25 248.1141357421875 239162.671875 249.09808349609375 396785.53125 255.1705322265625 1111180.25 255.20677185058594 94363.90625 262.1051940917969 71754.2109375 264.1708679199219 4573612.0 264.1803283691406 84838.2421875 266.1253662109375 146046.203125 267.1092834472656 249576.75 282.1817321777344 178445.734375 284.1353759765625 123426.5390625 284.1719055175781 74676.4765625 374.255615234375 88232.5 383.3396911621094 86727.765625 388.3952331542969 75115.28125 392.2295227050781 526649.25 392.2658386230469 335261.5 393.2137756347656 457760.25 410.2399597167969 4260490.5 410.27630615234375 2892209.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVU9 PEPMASS=386.265015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H35N3O5/c1-4-6-7-8-9-10-16(24)21-14(11-12-15(20)23)18(25)22-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NKCUVSPJPFNQJD-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVU9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVU9 SCANS=797 ADDUCT=[M+H]+ EXACTMASS=385.25767 FORMULA=C19H35N3O5 SPLASH=splash10-0040-9721000000-471a7d5a3aadb68855d1 MS2_EXPLAINED_INTENSITY=0.909 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.45433807373047 78421.28125 52.757328033447266 77832.21875 55.05427551269531 99245.1640625 55.687156677246094 93144.9453125 56.049591064453125 537834.6875 57.069950103759766 2234935.0 59.859100341796875 80101.28125 67.05436706542969 388686.71875 69.06999206542969 1007478.4375 69.67964172363281 83466.171875 73.59500122070312 84528.796875 76.021728515625 103560.2109375 83.0604476928711 1530016.375 84.04446411132812 4859107.5 84.08084106445312 23167004.0 84.08362579345703 105080.078125 84.08415222167969 81429.5546875 85.02849578857422 142667.578125 85.06486511230469 154500.671875 86.09650421142578 13626497.0 88.0758285522461 97587.4375 101.07111358642578 744569.8125 101.10747528076172 507818.5 102.05509185791016 206334.265625 104.60131072998047 86958.828125 105.06974029541016 102876.953125 109.101318359375 235957.578125 110.07141876220703 552584.5625 111.07483673095703 199470.875 111.09178924560547 225132.671875 112.0757827758789 410737.9375 127.1119384765625 386270.25 129.06591796875 189939.453125 129.09605407714844 119942.8046875 129.10243225097656 18184444.0 129.107666015625 144791.09375 129.10848999023438 101285.859375 130.050048828125 3730221.5 130.08645629882812 1764135.375 132.10202026367188 120158.421875 144.13845825195312 2317682.25 147.07659912109375 5180000.5 147.11297607421875 3456861.0 156.07693481445312 232610.828125 157.08035278320312 138957.21875 165.6129150390625 79704.2265625 165.82742309570312 92706.296875 166.99560546875 83460.1484375 195.52699279785156 89515.25 197.12855529785156 138532.34375 197.16493225097656 118311.578125 210.18588256835938 180639.921875 212.20115661621094 1550443.0 227.17599487304688 406685.125 237.196533203125 843466.1875 240.19613647460938 598216.875 242.14996337890625 109149.1015625 243.1338348388672 103103.09375 243.16989135742188 93362.6171875 255.17059326171875 2183900.0 255.1979217529297 117087.5859375 255.20703125 6132597.0 255.21957397460938 118835.0390625 260.19732666015625 252253.828125 273.217529296875 666988.0 288.2008972167969 98938.796875 307.1507568359375 88667.5625 316.65228271484375 88504.8125 332.9110412597656 87471.6875 340.2961120605469 153363.5 368.291015625 474378.625 369.27496337890625 149499.59375 385.7945861816406 89781.0703125 386.3017272949219 7043362.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUA PEPMASS=420.249573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H33N3O5/c1-2-3-4-5-9-12-20(27)24-17(13-14-19(23)26)21(28)25-18(22(29)30)15-16-10-7-6-8-11-16/h6-8,10-11,17-18H,2-5,9,12-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18-/m0/s1 INCHIAUX=SKFRMZMTKHLEHU-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUA SCANS=794 ADDUCT=[M+H]+ EXACTMASS=419.24202 FORMULA=C22H33N3O5 SPLASH=splash10-00ai-4910000000-38dbf353a46767961818 MS2_EXPLAINED_INTENSITY=0.9067 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.314125061035156 38386.29296875 56.04955291748047 180746.15625 57.069969177246094 858648.625 59.853702545166016 42547.2734375 60.04450225830078 141277.578125 61.35935592651367 36486.1875 63.270111083984375 41208.76171875 63.4135627746582 46995.4296875 67.05432891845703 142344.90625 68.20838928222656 46291.53125 69.0699462890625 108161.671875 69.61560821533203 42107.83203125 70.06526184082031 81921.296875 72.87028503417969 40277.79296875 72.94518280029297 37408.87890625 79.71015930175781 48236.14453125 82.28531646728516 49629.796875 83.0604476928711 752586.0625 83.26690673828125 41182.234375 84.04446411132812 2810428.0 84.0468521118164 67387.9296875 84.07746887207031 50939.72265625 84.08084106445312 10264298.0 85.06480407714844 56815.7734375 88.0758056640625 103172.265625 89.29889678955078 35789.54296875 93.07001495361328 172960.96875 95.0492172241211 65521.30859375 95.06057739257812 43064.5234375 96.34156799316406 47106.41796875 101.0710678100586 277076.4375 101.10742950439453 212389.640625 102.05510711669922 111126.8515625 103.05433654785156 378850.4375 103.90076446533203 44873.75 104.0528793334961 51381.46875 106.09619903564453 39579.33984375 109.10153198242188 63069.26953125 110.06074523925781 39425.5625 110.0714340209961 1071698.5 111.0747299194336 277555.3125 111.09188079833984 149959.09375 112.07591247558594 89468.1171875 118.06537628173828 147465.75 120.0809555053711 10475268.0 126.12811279296875 54342.1875 127.11199188232422 164109.578125 129.0660858154297 109745.984375 129.0994873046875 32760.328125 129.10243225097656 8082281.0 130.050048828125 1896100.875 130.0864715576172 992616.25 135.9771270751953 46078.3359375 138.7524871826172 41035.7421875 144.13845825195312 1237212.125 146.05941772460938 38984.60546875 147.07659912109375 2619562.5 147.11297607421875 2046661.0 150.02676391601562 44235.46484375 150.0584716796875 166505.734375 151.0618438720703 74979.8671875 156.0768585205078 260177.078125 157.08030700683594 135024.671875 158.49044799804688 41969.0859375 166.08644104003906 51982.80859375 175.10653686523438 46298.25390625 177.5448455810547 42583.625 178.28848266601562 40128.8515625 204.59950256347656 39957.1171875 207.11309814453125 112874.1328125 210.14901733398438 39787.765625 210.185546875 87439.0703125 215.14712524414062 57401.96875 216.5189971923828 37248.48046875 227.17576599121094 118997.015625 231.15025329589844 39225.6796875 232.83253479003906 44442.1953125 237.19644165039062 339287.03125 246.18551635742188 588669.625 255.17068481445312 776535.6875 255.20701599121094 2337225.0 255.21974182128906 47478.94921875 264.1710205078125 83666.65625 265.174560546875 87193.28125 273.2176513671875 216945.515625 274.1805114746094 318706.28125 277.1185302734375 93307.671875 277.9550476074219 40537.01953125 287.1909484863281 41988.3046875 294.1809997558594 193589.703125 374.2804870605469 49253.6875 402.27630615234375 105111.75 405.8687744140625 49064.828125 420.24755859375 56424.9921875 420.2558898925781 57953.6484375 420.26776123046875 94316.3828125 420.2861633300781 2966288.5 420.30511474609375 42256.89453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUB PEPMASS=339.202604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-14(21)18-10-15(22)20-13(16(23)24)8-12-9-17-11-19-12/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=XNTSTYAAOPSIFC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUB SCANS=719 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-03di-1921000000-85de9adb463e7954d344 MS2_EXPLAINED_INTENSITY=0.8833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.48381805419922 36129.140625 56.04951858520508 51515.9765625 57.0699462890625 1104511.125 57.35790252685547 40311.1171875 59.04924011230469 44220.53515625 67.05431365966797 80563.84375 68.04948425292969 65650.3359375 78.11320495605469 34960.36328125 81.04471588134766 139121.09375 82.0526123046875 54496.890625 82.91678619384766 35323.90625 83.05885314941406 58747.078125 83.0604476928711 1231504.25 86.09644317626953 102266.71875 93.04302978515625 70179.3984375 93.04480743408203 1026596.6875 95.06045532226562 1064321.75 102.6653823852539 41171.90234375 109.10128784179688 92051.5078125 110.04149627685547 43991.8828125 110.07130432128906 19331292.0 110.07628631591797 58778.65234375 110.0775375366211 55064.2734375 111.055419921875 45149.5546875 112.08724975585938 51104.3359375 122.07139587402344 419788.21875 127.11199951171875 208236.0 134.0713653564453 90775.46875 135.84524536132812 36703.60546875 138.06631469726562 77143.9921875 145.21636962890625 40176.51953125 145.7024383544922 32966.078125 150.06634521484375 110006.84375 156.07688903808594 4727346.5 167.0929412841797 259395.953125 172.17665100097656 37252.234375 174.411376953125 33777.74609375 178.06118774414062 159374.0625 179.00917053222656 37263.3671875 180.11280822753906 40921.14453125 183.2375030517578 43666.30078125 188.6349639892578 34377.5234375 195.08787536621094 339185.0 208.10850524902344 79481.0078125 208.60336303710938 45290.9375 213.08795166015625 48231.296875 213.0984649658203 1304978.375 220.18138122558594 34379.94140625 236.17596435546875 3125986.0 241.15504455566406 49337.57421875 264.17095947265625 3475086.0 277.2024841308594 52269.015625 293.1970520019531 62303.18359375 321.19232177734375 744133.125 339.2030029296875 4456015.0 345.5078430175781 39036.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUC PEPMASS=339.202629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-14(21)18-10-15(22)20-13(16(23)24)8-12-9-17-11-19-12/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=XNTSTYAAOPSIFC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUC SCANS=839 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-03di-2921000000-5d9004d8487aa8ce65d2 MS2_EXPLAINED_INTENSITY=0.8787 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.384498596191406 20197.546875 55.55755615234375 17612.990234375 56.049591064453125 27346.830078125 57.06996154785156 690850.75 58.36936569213867 17920.16015625 60.703609466552734 19237.115234375 67.05431365966797 47078.71875 67.53446197509766 19340.85546875 68.04955291748047 46701.07421875 70.06514739990234 43261.46875 72.64735412597656 25040.23828125 81.0447998046875 45883.6875 82.05270385742188 42016.94140625 83.0604476928711 724105.0625 83.32462310791016 19082.107421875 86.09647369384766 38579.4921875 93.04481506347656 483192.46875 95.06047058105469 613972.3125 108.03536224365234 19106.98046875 109.10128021240234 37725.8828125 110.06629180908203 29658.80078125 110.07135772705078 8730004.0 110.07633209228516 21431.259765625 110.1019515991211 27114.138671875 110.3150405883789 21867.435546875 111.055419921875 55324.90234375 119.70423126220703 18490.791015625 121.03984069824219 24522.1875 121.2946548461914 18408.18359375 122.07144165039062 289456.1875 127.11199188232422 110255.7109375 130.95803833007812 19293.326171875 138.0662841796875 31558.55859375 138.919921875 21090.859375 150.06625366210938 59846.1953125 156.076904296875 2857568.25 167.0928955078125 181785.484375 178.0611572265625 63376.19921875 183.1490020751953 27279.091796875 184.1337127685547 29157.18359375 195.0879364013672 191775.25 196.0720977783203 24538.212890625 213.0984649658203 625885.75 220.18093872070312 35483.4453125 236.17599487304688 1142053.5 241.1545867919922 24880.759765625 264.17095947265625 1361593.5 273.8424987792969 23593.08984375 277.2029724121094 38324.36328125 321.1925048828125 302732.125 339.20306396484375 2272053.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUD PEPMASS=419.240099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H30N6O4/c1-2-3-4-5-6-7-18(27)25-16(8-14-10-21-12-23-14)19(28)26-17(20(29)30)9-15-11-22-13-24-15/h10-13,16-17H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,27)(H,26,28)(H,29,30)/t16-,17-/m0/s1 INCHIAUX=AIRFUNHLPDXIHL-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUD SCANS=1126 ADDUCT=[M+H]+ EXACTMASS=418.23285 FORMULA=C20H30N6O4 SPLASH=splash10-03di-1910100000-294461d24e68968928d6 MS2_EXPLAINED_INTENSITY=0.9193 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.86521530151367 36672.015625 56.049556732177734 82356.96875 57.069969177246094 367914.1875 60.04446792602539 78623.375 61.010684967041016 41227.1484375 64.24230194091797 37327.70703125 65.39395904541016 34053.74609375 68.04952239990234 48144.87890625 71.0855941772461 136724.625 81.04476928710938 120725.2890625 82.0527114868164 55816.21875 83.06043243408203 1397795.875 83.59281158447266 36397.7890625 85.10126495361328 79733.9375 86.01172637939453 33737.41796875 86.931396484375 41419.3125 93.04480743408203 960916.125 95.06046295166016 1169908.125 98.35353088378906 36314.87109375 108.05554962158203 47754.3671875 109.10116577148438 35835.8359375 110.06642150878906 58781.33203125 110.06713104248047 54001.96484375 110.07135009765625 17168904.0 110.07658386230469 58788.5078125 110.07785034179688 48822.78515625 120.0557861328125 58918.109375 123.0554428100586 60446.27734375 126.14505767822266 33877.72265625 127.11194610595703 89578.1796875 131.9040069580078 37838.09375 135.4361114501953 33086.26171875 143.13552856445312 43627.79296875 149.02352905273438 185649.859375 150.0584716796875 118977.9453125 156.076904296875 7912564.5 202.1089324951172 129895.9375 236.17593383789062 1540041.0 239.1188507080078 46691.16015625 258.09912109375 71470.8359375 264.1616516113281 83908.96875 264.1709899902344 2827434.25 264.1802673339844 54983.9296875 275.1253967285156 278428.65625 282.1815490722656 281828.40625 293.1360168457031 55685.21484375 318.5379333496094 41237.08203125 345.1846618652344 323920.6875 357.23980712890625 178306.65625 383.2198181152344 39335.6640625 401.22998046875 834207.1875 401.2454833984375 75506.1796875 419.2139587402344 56697.109375 419.240478515625 2307735.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUE PEPMASS=395.265258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H34N4O4/c1-4-6-7-8-9-10-17(25)23-16(11-15-12-21-13-22-15)19(26)24-18(20(27)28)14(3)5-2/h12-14,16,18H,4-11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t14-,16-,18-/m0/s1 INCHIAUX=WNCPWRKQHLZPMV-ZVZYQTTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUE SCANS=776 ADDUCT=[M+H]+ EXACTMASS=394.25801 FORMULA=C20H34N4O4 SPLASH=splash10-03di-2921000000-b881f3437e241b8f2b65 MS2_EXPLAINED_INTENSITY=0.9019 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 259585.796875 57.06998062133789 1840084.625 57.71295166015625 179118.203125 66.42537689208984 162655.90625 67.05428314208984 485065.53125 68.3350830078125 185827.59375 69.0699234008789 967746.375 72.76840209960938 165558.1875 78.22834014892578 199438.953125 81.04478454589844 380910.0 82.05265808105469 324091.40625 83.0604248046875 4509203.5 83.52595520019531 195597.6875 86.09650421142578 17670410.0 93.04480743408203 3901353.0 93.148681640625 170992.890625 95.06048583984375 3786647.25 104.93192291259766 174437.25 108.85152435302734 166778.34375 109.1014175415039 236549.359375 110.07138061523438 70805720.0 110.07620239257812 297859.375 125.97299194335938 160359.859375 142.31484985351562 187086.21875 156.076904296875 35325484.0 166.0613555908203 316658.15625 178.1341552734375 750731.5 184.34017944335938 197999.609375 188.0621795654297 182310.890625 192.77105712890625 176714.703125 204.15426635742188 196679.671875 212.2010040283203 634837.375 216.36793518066406 160534.484375 217.5736846923828 173606.703125 220.18055725097656 184129.890625 223.15548706054688 546113.3125 234.1240692138672 281624.6875 236.17601013183594 8887984.0 240.1959991455078 364567.5 251.15066528320312 789109.4375 251.22134399414062 190548.203125 262.5083923339844 205879.859375 264.1709899902344 13244166.0 264.1803894042969 361620.90625 269.1609191894531 1599687.125 282.181884765625 530524.5 316.8269958496094 198112.640625 322.7940979003906 197084.578125 333.2650451660156 222391.0625 377.2551574707031 1667628.25 395.2657165527344 14865554.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUF PEPMASS=410.276247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUF SCANS=1006 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-2910100000-1f8b8470166563b037ff MS2_EXPLAINED_INTENSITY=0.8938 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.53541564941406 80531.28125 56.04961013793945 316663.15625 56.50188446044922 71288.515625 57.0699577331543 1077629.375 67.05431365966797 145180.796875 68.04956817626953 102055.9375 69.0700454711914 73244.7421875 70.75694274902344 66638.40625 74.20291137695312 60317.35546875 77.29175567626953 66184.046875 77.36858367919922 74403.796875 79.45632934570312 78448.53125 81.04478454589844 208837.5 82.05267333984375 149131.546875 83.0604476928711 2061944.375 84.04447174072266 941885.1875 84.08084869384766 9399296.0 93.04483032226562 1237675.875 94.5291976928711 78632.5 95.06047821044922 1751010.0 97.77547454833984 75915.3203125 101.0710220336914 92466.90625 101.10746765136719 179818.6875 109.10118103027344 74577.5390625 110.06629943847656 98684.6796875 110.07138061523438 27926760.0 110.0757064819336 93596.7109375 111.05530548095703 154669.71875 112.07582092285156 113283.0 112.08712768554688 123770.859375 126.1279296875 93884.4140625 128.8380584716797 66685.5234375 129.0992431640625 133093.265625 129.10244750976562 4480993.5 130.05001831054688 218190.0625 130.08645629882812 129580.28125 132.7144012451172 73266.5078125 135.51089477539062 65265.79296875 138.06634521484375 88603.0625 138.72019958496094 68189.1640625 144.13839721679688 681969.6875 147.11302185058594 181004.21875 156.076904296875 21208846.0 176.08169555664062 117305.9375 176.11830139160156 151147.21875 221.10354614257812 78609.3671875 221.64376831054688 66224.4140625 226.20555114746094 76591.3515625 231.12428283691406 943842.6875 236.176025390625 1532573.375 237.1963348388672 238646.65625 249.0982208251953 108525.2265625 255.17063903808594 171157.5 255.20712280273438 390098.96875 264.1710205078125 3088902.75 266.1248779296875 74966.34375 266.1614990234375 178152.5 282.1815185546875 211766.8125 284.1717834472656 271947.3125 318.4819641113281 64643.6640625 358.0285949707031 68910.171875 374.2552185058594 384560.46875 392.2662658691406 751091.75 393.2136535644531 89961.9765625 398.11151123046875 79142.0625 410.2408447265625 686057.5625 410.276611328125 7137848.5 410.2947998046875 158816.71875 411.1125183105469 61164.0078125 426.5419616699219 74237.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUG PEPMASS=410.276247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUG SCANS=14301 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-3900100000-3b4cc005a972b3f8768d MS2_EXPLAINED_INTENSITY=0.8352 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.445770263671875 2742.927001953125 54.23981857299805 2861.938232421875 56.553955078125 2566.900634765625 57.06995391845703 8167.337890625 60.09879684448242 2893.375732421875 60.841556549072266 2730.346923828125 66.33104705810547 2783.6826171875 70.54676818847656 2959.1220703125 70.59112548828125 2689.97900390625 74.31343841552734 3323.23193359375 77.18795776367188 2644.583984375 82.09479522705078 2867.071533203125 82.84426879882812 2563.8134765625 83.06040954589844 18568.798828125 84.07920837402344 5220.84716796875 84.0808334350586 104763.1328125 84.22667694091797 3209.864013671875 86.93785858154297 3023.57861328125 89.28874206542969 2648.15625 89.47213745117188 2434.35693359375 92.35421752929688 2771.62109375 93.04480743408203 16501.744140625 95.06046295166016 13677.2880859375 97.70527648925781 2706.294189453125 110.07142639160156 261604.453125 112.5697250366211 2714.357666015625 114.13563537597656 3105.419921875 129.10243225097656 41031.578125 131.29818725585938 2781.642578125 149.82904052734375 2679.707275390625 156.07691955566406 191798.9375 176.11892700195312 3411.497314453125 208.56651306152344 3434.008056640625 231.1243133544922 11367.939453125 235.0308074951172 2872.118408203125 236.1759796142578 10978.5986328125 255.20684814453125 5143.60498046875 264.1709899902344 16356.791015625 266.1612243652344 2794.625732421875 296.4410095214844 2917.96142578125 374.2557373046875 3954.373779296875 392.2663269042969 6536.9853515625 409.7223205566406 3233.497802734375 410.2765197753906 65440.0078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUH PEPMASS=413.221813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H32N4O4S/c1-3-4-5-6-7-8-17(24)22-16(11-14-12-20-13-21-14)18(25)23-15(19(26)27)9-10-28-2/h12-13,15-16H,3-11H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=ISORSIDUUQNYIF-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUH SCANS=1209 ADDUCT=[M+H]+ EXACTMASS=412.21443 FORMULA=C19H32N4O4S SPLASH=splash10-03di-2940000000-8280408178ef1ced0d2b MS2_EXPLAINED_INTENSITY=0.9248 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.01321792602539 4859.6201171875 56.04954147338867 44268.56640625 56.2982063293457 4503.63720703125 56.57782745361328 4312.6826171875 57.069942474365234 181819.265625 59.72185516357422 4801.61376953125 61.010711669921875 9393.3818359375 66.03385162353516 5172.365234375 67.05426025390625 11765.609375 68.0495376586914 26829.373046875 70.06515502929688 9364.2490234375 75.1672592163086 5119.080078125 76.1343002319336 5423.24365234375 76.9436264038086 5080.70458984375 81.0447769165039 53017.9609375 82.05264282226562 26417.70703125 82.25326538085938 5089.3984375 83.0604248046875 574368.875 84.04438018798828 10298.5419921875 84.08082580566406 37452.515625 85.08409881591797 14414.818359375 93.04478454589844 443971.90625 93.0475082397461 6868.08251953125 95.0604476928711 301881.25 96.06373596191406 6005.86962890625 98.09647369384766 6818.54296875 104.05292510986328 11242.6513671875 109.1012954711914 11588.28515625 110.04167175292969 8287.2216796875 110.06185913085938 8359.5908203125 110.06597137451172 40914.390625 110.07108306884766 6962677.5 110.0761489868164 28915.45703125 110.07756805419922 26071.67578125 110.07878875732422 9973.9853515625 110.10149383544922 10594.130859375 111.05533599853516 20100.43359375 111.07476806640625 51295.08984375 121.0396728515625 18240.19140625 121.84819793701172 4878.38427734375 126.12801361083984 4835.9208984375 127.11180877685547 9688.8564453125 129.1023406982422 20072.51171875 132.79672241210938 4601.220703125 133.0318145751953 11649.0234375 138.06614685058594 17229.18359375 142.22998046875 4616.1171875 148.0870819091797 35788.3671875 149.18211364746094 4826.84130859375 150.05845642089844 9344.09765625 156.07687377929688 100570.71875 157.08010864257812 21801.537109375 158.0810089111328 9726.9130859375 164.12399291992188 4500.146484375 168.1898193359375 4315.01318359375 170.4461212158203 4363.78857421875 173.2502899169922 5619.36865234375 176.082275390625 8167.96484375 178.4776153564453 4633.53125 180.11354064941406 5868.169921875 186.36790466308594 4638.6484375 193.10848999023438 52755.42578125 196.0907440185547 9810.462890625 208.10801696777344 23082.275390625 218.16510009765625 5129.0185546875 220.18087768554688 28105.80078125 229.0673065185547 4481.63623046875 232.04434204101562 4588.61767578125 236.1759033203125 1305032.75 241.11233520507812 7911.62353515625 241.1780242919922 4348.71240234375 246.406982421875 4627.45947265625 249.61587524414062 5132.2763671875 264.1522216796875 9965.509765625 264.17083740234375 1923090.0 265.17431640625 8015.22998046875 269.10711669921875 41539.8203125 282.1816101074219 86332.078125 284.6122131347656 4793.3173828125 287.11749267578125 151747.796875 305.26513671875 5189.82666015625 348.943603515625 5959.7080078125 357.15972900390625 17413.49609375 377.26361083984375 4266.2685546875 382.4498596191406 4553.03369140625 387.62298583984375 4842.0517578125 395.21148681640625 85975.6875 395.6224060058594 5244.72021484375 395.7041015625 5395.73583984375 413.1844787597656 6303.251953125 413.2218933105469 664451.375 413.28240966796875 11136.7314453125 424.4245910644531 5246.93505859375 430.02264404296875 4788.43603515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUI PEPMASS=429.249573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H32N4O4/c1-2-3-4-5-9-12-21(28)26-19(14-18-15-24-16-25-18)22(29)27-20(23(30)31)13-17-10-7-6-8-11-17/h6-8,10-11,15-16,19-20H,2-5,9,12-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=IJVXFEHRPQGOGF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUI SCANS=759 ADDUCT=[M+H]+ EXACTMASS=428.24236 FORMULA=C23H32N4O4 SPLASH=splash10-03k9-3920100000-3d2a943d6b1f8f5f2ae7 MS2_EXPLAINED_INTENSITY=0.8816 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04956817626953 218430.328125 57.06993865966797 1754427.625 57.60301208496094 92759.390625 60.0556755065918 317531.71875 60.441829681396484 79268.9921875 61.01068115234375 86333.4765625 62.283145904541016 80258.578125 63.829219818115234 85941.9609375 67.05433654785156 118457.3515625 68.04949951171875 211810.515625 70.06517028808594 14832696.0 70.81852722167969 92203.171875 71.04925537109375 151113.59375 72.08077239990234 328208.4375 74.12194061279297 92039.4296875 81.00371551513672 94373.7421875 81.04473876953125 141962.828125 82.05264282226562 183524.21875 83.06044006347656 2424637.0 84.0444107055664 1138460.625 84.08084106445312 1206261.5 85.01998901367188 81083.0234375 93.04478454589844 1732981.125 93.9403076171875 89964.1484375 95.06044006347656 1725372.25 97.07614135742188 84587.2734375 98.06016540527344 122070.234375 101.0709457397461 238157.328125 103.0542984008789 392048.4375 105.03303527832031 95397.328125 110.0662612915039 132235.578125 110.06678009033203 118445.9296875 110.07136535644531 29306466.0 112.08699798583984 834915.3125 114.10265350341797 184632.453125 115.08670806884766 457804.71875 116.07080841064453 459094.96875 120.08091735839844 9914472.0 127.11178588867188 235900.171875 129.10238647460938 640463.3125 130.0499725341797 244004.546875 130.09779357910156 207372.46875 130.8468475341797 89311.0078125 131.4493408203125 104782.4140625 144.1383819580078 574101.625 147.07667541503906 195755.75 156.0768585205078 13878247.0 158.0924835205078 424719.21875 166.06103515625 138235.171875 172.08413696289062 83537.3984375 174.99765014648438 84241.125 175.11900329589844 713122.625 179.64077758789062 92882.2890625 194.9250030517578 87781.296875 196.16976928710938 2460104.25 212.11842346191406 198176.28125 222.68185424804688 90755.203125 224.1647186279297 4610225.5 228.00254821777344 84169.9140625 236.1759490966797 3302293.0 239.8949432373047 84776.7265625 246.18557739257812 241327.0625 247.11154174804688 130846.015625 263.673583984375 82999.2265625 264.1617736816406 162460.8125 264.1709289550781 4293218.5 268.1083068847656 182905.84375 274.1808166503906 232436.703125 282.1813049316406 201432.09375 283.2132873535156 260515.421875 285.1349182128906 418974.625 301.2235107421875 568786.1875 303.1455078125 720409.9375 324.9560546875 103584.5625 325.2121276855469 425490.65625 373.215576171875 611473.0 411.2388000488281 647818.1875 429.22991943359375 91432.484375 429.2340393066406 55431.0078125 429.2502136230469 5813431.0 429.2818298339844 4363798.0 429.3184509277344 1835268.25 429.3524169921875 81455.3671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUJ PEPMASS=379.233948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H30N4O4/c1-2-3-4-5-6-9-17(24)22-15(11-14-12-20-13-21-14)18(25)23-10-7-8-16(23)19(26)27/h12-13,15-16H,2-11H2,1H3,(H,20,21)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=FLPBJIMNUSCCHY-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUJ SCANS=736 ADDUCT=[M+H]+ EXACTMASS=378.22671 FORMULA=C19H30N4O4 SPLASH=splash10-00di-9423000000-ec751ec15b48fff67e99 MS2_EXPLAINED_INTENSITY=0.724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.2031135559082 37989.67578125 52.7491455078125 36889.45703125 52.808841705322266 42580.9609375 56.04951858520508 165984.34375 57.06995391845703 782082.4375 58.13344955444336 35602.359375 58.7870979309082 35817.24609375 58.99507522583008 95547.953125 61.01071548461914 89178.3671875 61.23127365112305 37224.36328125 61.660945892333984 36357.0 68.04942321777344 51912.328125 70.0624008178711 58279.37109375 70.06280517578125 49896.921875 70.0651626586914 15424617.0 70.06745910644531 82862.8359375 70.06791687011719 47228.84765625 74.0600814819336 128859.84375 76.02162170410156 748663.0625 78.40434265136719 34929.38671875 80.31144714355469 41106.046875 83.06036376953125 125623.3203125 83.52909851074219 41350.56640625 83.98275756835938 35865.4609375 84.080810546875 68886.7265625 89.63187408447266 33605.03515625 93.04476165771484 68341.609375 95.06051635742188 194726.015625 95.58672332763672 44573.65234375 97.25552368164062 39374.875 98.95223999023438 36489.3671875 102.05513000488281 45552.6484375 104.05297088623047 300936.15625 107.12503051757812 34059.5859375 109.10128784179688 72983.90625 110.07142639160156 2112021.75 121.52630615234375 37528.296875 127.1119613647461 147958.296875 129.1023406982422 34735.46875 130.08670043945312 33184.35546875 133.0320587158203 200699.96875 136.0506591796875 57461.390625 136.07586669921875 146136.78125 149.21009826660156 42311.8359375 150.0585174560547 828247.8125 156.07691955566406 861596.375 162.1027069091797 88079.171875 166.0612030029297 83935.4296875 178.16754150390625 36264.80859375 183.287109375 39971.3984375 186.791259765625 46518.44140625 190.06141662597656 52618.94140625 196.1637725830078 70564.46875 196.1697998046875 2929727.25 196.17579650878906 68566.7109375 201.3532257080078 35218.1171875 202.12635803222656 102141.7578125 206.08319091796875 35797.1640625 207.0877685546875 64932.81640625 207.1243133544922 40307.38671875 211.76295471191406 37659.51171875 224.1575164794922 88909.4765625 224.1647491455078 3200275.5 228.14501953125 35303.33984375 230.1213836669922 125231.703125 235.1190948486328 368279.28125 240.1862030029297 35268.2578125 253.0933837890625 75464.6484375 253.1296844482422 296288.75 273.2165222167969 47500.7734375 274.2383117675781 40329.65625 281.4415283203125 46177.015625 317.2334289550781 46586.359375 333.2289123535156 118270.53125 343.79248046875 37249.98046875 361.2236633300781 466345.84375 379.1985168457031 250771.828125 379.234375 6705902.5 380.2388916015625 50428.16015625 393.1929931640625 40349.33203125 393.55657958984375 40615.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUK PEPMASS=383.228902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H30N4O5/c1-3-4-5-6-7-8-15(24)21-14(9-13-10-19-11-20-13)17(25)22-16(12(2)23)18(26)27/h10-12,14,16,23H,3-9H2,1-2H3,(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t12-,14+,16+/m1/s1 INCHIAUX=IFPBDAITQAIMDH-INWMFGNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUK SCANS=708 ADDUCT=[M+H]+ EXACTMASS=382.22162 FORMULA=C18H30N4O5 SPLASH=splash10-03di-2922000000-fe634f6f727544f70fef MS2_EXPLAINED_INTENSITY=0.9021 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.48390197753906 33625.4375 56.04955291748047 321997.5 56.613975524902344 31574.275390625 57.0699462890625 810815.5625 61.24066925048828 33973.92578125 65.562255859375 29641.07421875 67.0543441772461 77064.0078125 69.24546813964844 32485.892578125 71.33716583251953 28901.328125 71.99395751953125 33658.37890625 72.08078002929688 59418.9296875 74.06008911132812 2071175.125 75.68941497802734 33257.484375 81.04476165771484 159287.34375 82.0526123046875 148250.484375 83.06044006347656 1243835.875 84.04442596435547 75563.0546875 86.97332763671875 32526.484375 88.97283935546875 31980.890625 93.04302978515625 61871.5 93.04479217529297 860918.5625 95.06045532226562 1170136.375 102.67963409423828 38409.06640625 105.58927917480469 31997.00390625 108.05582427978516 66596.7578125 110.06617736816406 45007.06640625 110.07133483886719 15800022.0 110.07627868652344 51950.8125 111.05542755126953 99544.03125 111.07471466064453 130530.765625 121.07621002197266 42588.1171875 122.0715103149414 194443.0 127.1118392944336 177929.421875 130.59115600585938 33196.15625 136.05067443847656 100303.75 136.08700561523438 50557.73046875 138.06622314453125 75432.0390625 138.1026153564453 186135.546875 140.12347412109375 33424.2734375 148.08697509765625 69251.6875 150.06642150878906 44304.625 150.10284423828125 61258.8125 156.07688903808594 6820965.0 166.0976104736328 102847.2109375 167.09280395507812 144705.3125 170.0924530029297 74522.8984375 172.95835876464844 35466.890625 176.08192443847656 47892.23046875 177.11363220214844 38701.5390625 178.06138610839844 50771.75 182.0925750732422 49541.0625 182.15431213378906 43848.515625 183.1494903564453 107291.1015625 193.10858154296875 138827.46875 195.08763122558594 111563.6875 196.07191467285156 128254.59375 200.16458129882812 98181.609375 209.16551208496094 71344.4609375 210.1490478515625 117483.4375 211.11903381347656 59874.109375 221.10369873046875 78569.953125 222.08766174316406 55767.7890625 228.159423828125 270331.8125 236.17601013183594 1528023.125 236.1818389892578 35796.64453125 239.1141815185547 418490.3125 257.1059265136719 33549.24609375 257.124755859375 309783.3125 260.9883728027344 34991.61328125 261.932373046875 34743.1796875 264.16168212890625 73894.4296875 264.1709289550781 2165686.5 265.0577087402344 32879.3984375 275.567138671875 36820.296875 275.5763244628906 33903.45703125 277.20257568359375 112023.5390625 278.6182556152344 30977.216796875 282.1812438964844 94816.6875 319.2136535644531 40285.390625 321.1924743652344 297642.0 339.2034606933594 48989.9765625 347.2076721191406 115952.3046875 365.21856689453125 2187669.75 383.2292175292969 3294918.5 383.2456970214844 58806.27734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUL PEPMASS=468.260468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H33N5O4/c1-2-3-4-5-6-11-23(31)29-21(13-18-15-26-16-28-18)24(32)30-22(25(33)34)12-17-14-27-20-10-8-7-9-19(17)20/h7-10,14-16,21-22,27H,2-6,11-13H2,1H3,(H,26,28)(H,29,31)(H,30,32)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=GXVOGTLFNDVRBC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUL SCANS=753 ADDUCT=[M+H]+ EXACTMASS=467.25325 FORMULA=C25H33N5O4 SPLASH=splash10-08fr-1910100000-b524ab212926e54f0656 MS2_EXPLAINED_INTENSITY=0.9031 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.02910614013672 92013.0703125 57.0699348449707 282367.96875 57.64421844482422 21619.16015625 63.63481903076172 24279.302734375 67.05429077148438 29386.49609375 68.04965209960938 46037.02734375 70.06517791748047 149802.546875 72.44564819335938 25492.3125 76.07698059082031 24960.740234375 81.04483795166016 43788.6796875 82.05271911621094 29437.986328125 83.06044006347656 677321.3125 87.58734893798828 23307.705078125 92.66996002197266 21741.552734375 93.04481506347656 568122.4375 95.06047821044922 477407.25 102.158935546875 23533.66015625 105.42821502685547 25251.388671875 108.31877136230469 24387.00390625 109.10143280029297 30635.6171875 109.40377807617188 25078.12109375 110.06634521484375 25638.64453125 110.07138061523438 8491643.0 110.0757827758789 44125.92578125 110.07621765136719 31710.95703125 111.07484436035156 23682.86328125 115.05447387695312 67092.0703125 117.05767059326172 25547.66796875 118.06522369384766 68913.140625 122.071533203125 28696.3984375 126.88380432128906 24510.8203125 127.11189270019531 28737.2890625 130.06527709960938 404246.84375 132.08096313476562 826784.875 142.06524658203125 157952.828125 144.08090209960938 66175.2890625 146.06019592285156 119736.5 155.0399932861328 23726.16796875 156.07688903808594 5460285.0 159.0918426513672 2761741.5 159.78724670410156 24690.537109375 160.0760040283203 109799.21875 166.0615234375 25406.798828125 169.07626342773438 80131.984375 170.06027221679688 297573.28125 173.73631286621094 22494.16796875 179.08596801757812 35843.58203125 182.08424377441406 24234.314453125 183.14939880371094 57703.15625 183.91290283203125 25589.2578125 184.13311767578125 25173.26953125 187.08685302734375 203478.546875 188.07077026367188 127181.046875 196.07232666015625 39052.64453125 220.18080139160156 28039.5 224.1186065673828 85650.4921875 224.1649932861328 32622.421875 236.17596435546875 780804.75 264.16180419921875 58166.50390625 264.1709899902344 1590507.5 264.18048095703125 42340.6484375 282.1814270019531 37047.52734375 285.19647216796875 247871.203125 295.18072509765625 23773.892578125 295.8138732910156 26482.505859375 300.5694885253906 27373.150390625 313.19122314453125 158191.546875 321.19268798828125 54074.703125 324.1452941894531 58187.265625 325.130615234375 34066.64453125 342.1563415527344 194792.65625 450.25091552734375 196652.390625 468.2438049316406 20065.525390625 468.2608947753906 1970768.875 468.3263854980469 37492.10546875 479.57208251953125 22793.025390625 481.27435302734375 28026.1171875 487.4342346191406 25180.80859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUM PEPMASS=381.249613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H32N4O4/c1-4-5-6-7-8-9-16(24)22-15(10-14-11-20-12-21-14)18(25)23-17(13(2)3)19(26)27/h11-13,15,17H,4-10H2,1-3H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,17-/m0/s1 INCHIAUX=ZQHVZUDUUFSNAP-RDJZCZTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUM SCANS=758 ADDUCT=[M+H]+ EXACTMASS=380.24236 FORMULA=C19H32N4O4 SPLASH=splash10-08fr-3911000000-1d0ebb428474445afd0b MS2_EXPLAINED_INTENSITY=0.8804 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.846954345703125 72263.5390625 55.054290771484375 597907.1875 55.18828201293945 65808.078125 57.06993103027344 872658.0 57.91242218017578 69129.7421875 58.21269989013672 67837.3671875 60.93484878540039 67010.2890625 63.99931335449219 72693.0234375 70.0652084350586 333725.34375 71.06855010986328 161672.859375 71.6585693359375 71438.46875 72.07897186279297 88694.6875 72.08081817626953 9040786.0 78.315673828125 71096.0625 81.04484558105469 131118.109375 82.05261993408203 217723.1875 83.0604248046875 2148694.25 90.81147766113281 70014.8125 93.0447769165039 1173191.375 94.27259063720703 75759.296875 95.06046295166016 1945179.625 95.86713409423828 66532.6953125 110.0650405883789 90600.9296875 110.07135009765625 27012968.0 110.07630920410156 141696.453125 111.05536651611328 90650.25 113.97827911376953 74258.0 125.50624084472656 66569.4296875 125.96273040771484 68840.90625 127.1119613647461 113252.0546875 138.0662078857422 109705.8984375 142.06674194335938 70296.0390625 143.08709716796875 81489.0 149.18716430664062 66091.171875 153.5389404296875 69862.90625 156.0768585205078 16935858.0 156.0852508544922 129275.203125 156.4039764404297 68854.3203125 164.11837768554688 233513.28125 166.061279296875 239499.71875 171.78395080566406 76322.140625 173.5594024658203 72351.84375 175.88223266601562 74529.796875 178.28884887695312 72263.8828125 196.5982666015625 77886.03125 198.1853790283203 266631.0 206.8426971435547 72311.65625 209.1396942138672 229670.859375 226.1804656982422 273154.53125 227.1668243408203 69729.9765625 229.36312866210938 69977.9609375 236.17591857910156 2431064.0 237.13470458984375 257159.375 243.89035034179688 72952.140625 255.14532470703125 615919.25 263.1092834472656 79677.8671875 263.9295959472656 75751.6875 264.1709289550781 3980132.75 282.181396484375 205055.546875 298.0992126464844 64937.890625 337.4846496582031 75988.8125 357.65869140625 66767.03125 363.2389831542969 502617.96875 381.2499694824219 6528890.5 391.7380676269531 84844.5859375 393.6786193847656 84266.578125 406.60064697265625 80339.1796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUN PEPMASS=371.290437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-9-10-11-12-13-16(23)21-17(14(4)7-2)19(24)22-18(20(25)26)15(5)8-3/h14-15,17-18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-,17-,18-/m0/s1 INCHIAUX=LWXUVELJRLTIPY-LAQRGFTBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUN SCANS=1066 ADDUCT=[M+H]+ EXACTMASS=370.28316 FORMULA=C20H38N2O4 SPLASH=splash10-000i-9030000000-8d830448b635495b89a9 MS2_EXPLAINED_INTENSITY=0.9454 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.02852249145508 53149.66015625 54.765689849853516 43155.42578125 55.05425262451172 48212.30078125 57.069950103759766 916851.125 57.56137466430664 42597.25390625 61.685096740722656 43379.21875 67.05423736572266 47328.29296875 69.06993865966797 800474.8125 70.06523895263672 272061.46875 72.22171020507812 41213.2578125 72.34603881835938 39327.88671875 76.60952758789062 40894.484375 80.9019546508789 52193.421875 85.74222564697266 38936.515625 86.09646606445312 16932716.0 86.09959411621094 74261.6328125 103.98908233642578 45109.54296875 104.02957916259766 40048.375 106.46101379394531 46092.34765625 109.10137939453125 86441.6953125 113.57039642333984 37919.64453125 114.4648666381836 38720.078125 116.42639923095703 42019.02734375 119.87528991699219 41118.8671875 125.74525451660156 44361.89453125 127.11187744140625 224332.765625 127.18472290039062 44612.83984375 132.09910583496094 55045.515625 132.10208129882812 874553.625 142.90225219726562 41406.84765625 159.39588928222656 40983.0390625 160.15345764160156 39160.5 163.8613739013672 37730.05859375 171.3851776123047 38285.51171875 187.35699462890625 38733.71875 189.47332763671875 42207.34765625 189.8304443359375 39409.6171875 192.17840576171875 54625.01171875 194.09051513671875 46296.40625 212.19175720214844 60323.875 212.2011260986328 4626901.5 240.196044921875 3169958.25 245.18605041503906 103832.2109375 300.6109313964844 41088.13671875 314.4156799316406 49077.52734375 326.4888610839844 42504.4296875 351.98748779296875 39386.8046875 371.2733154296875 69391.03125 389.2904357910156 46928.44140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUO PEPMASS=386.30127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N3O4/c1-4-6-7-8-9-13-17(24)23-18(15(3)5-2)19(25)22-16(20(26)27)12-10-11-14-21/h15-16,18H,4-14,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16-,18-/m0/s1 INCHIAUX=FAOTUEJKHFNPIX-BQFCYCMXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUO SCANS=757 ADDUCT=[M+H]+ EXACTMASS=385.29406 FORMULA=C20H39N3O4 SPLASH=splash10-0040-9721000000-0b29a9e587e0f0ab5aad MS2_EXPLAINED_INTENSITY=0.8861 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.35253143310547 177620.40625 52.700538635253906 165807.71875 53.60203552246094 180453.421875 55.054290771484375 218735.5625 56.04960250854492 714162.1875 56.56027603149414 241398.453125 57.06996536254883 3351741.25 63.3548698425293 177212.09375 63.72403335571289 165510.28125 64.54257202148438 165346.25 67.05428314208984 565179.875 69.06993865966797 1519870.375 74.08332061767578 171992.15625 76.02153015136719 279588.625 77.40995788574219 177915.59375 80.28821563720703 165055.078125 84.07738494873047 231372.921875 84.0808334350586 50829728.0 86.09463500976562 278058.90625 86.09649658203125 21387906.0 101.10736846923828 1169499.125 109.10138702392578 233173.59375 110.07135009765625 765660.5 111.0748291015625 265064.0 111.0918197631836 430532.09375 112.07576751708984 879356.75 117.81280517578125 165910.0625 123.36892700195312 159231.578125 126.1277847290039 529948.75 127.11196899414062 257998.796875 129.1024169921875 48544536.0 129.4663543701172 177638.296875 130.08644104003906 4683408.5 130.15380859375 175271.875 132.10203552246094 320144.96875 134.37083435058594 171942.75 145.33404541015625 181763.40625 147.11297607421875 7829860.0 157.0800323486328 225831.34375 169.8560333251953 193747.28125 180.54515075683594 186129.765625 181.4712677001953 207479.828125 197.90687561035156 164161.53125 210.185546875 526385.0625 212.2011260986328 1370163.625 237.0356903076172 193404.90625 237.19639587402344 2416121.5 240.19595336914062 1144413.125 246.91812133789062 204712.421875 252.21661376953125 167216.921875 255.20704650878906 12242618.0 255.21578979492188 424245.84375 260.1199035644531 196767.265625 260.1972961425781 562586.4375 273.217529296875 1832333.375 278.4273986816406 189295.015625 291.0642395019531 196905.53125 340.29559326171875 200654.59375 350.2806701660156 321708.03125 368.2913513183594 1067516.0 369.2754821777344 216322.09375 386.30169677734375 15590723.0 404.1448974609375 196539.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUP PEPMASS=389.246928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)21-17(14(3)6-2)18(23)20-15(19(24)25)12-13-26-4/h14-15,17H,5-13H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=TYCYBZOZCYFLAD-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUP SCANS=778 ADDUCT=[M+H]+ EXACTMASS=388.23958 FORMULA=C19H36N2O4S SPLASH=splash10-000i-9230000000-bcbfad8b31194361850b MS2_EXPLAINED_INTENSITY=0.9431 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.33660888671875 23819.1796875 52.62726593017578 26013.85546875 54.28864288330078 25957.28515625 55.405609130859375 25026.775390625 55.98308181762695 28690.412109375 56.049560546875 589397.875 56.612857818603516 22017.505859375 57.06996154785156 1330561.375 58.07331466674805 33036.0 60.04448699951172 64190.671875 60.055694580078125 40841.48046875 60.44929885864258 23454.11328125 60.52229690551758 25006.45703125 60.57736587524414 24441.03125 61.01072692871094 472745.25 64.09033203125 33358.70703125 65.60673522949219 25048.44140625 67.05425262451172 84481.1796875 69.06996154785156 868808.875 70.02881622314453 26648.015625 70.06519317626953 356031.625 71.04917907714844 47583.4375 71.06855010986328 61653.60546875 72.26850128173828 29660.69921875 74.06004333496094 41934.14453125 82.79898071289062 25891.990234375 83.0604248046875 27252.904296875 84.04444885253906 228668.09375 84.08084106445312 659066.25 85.08419036865234 244542.703125 86.07646942138672 29106.744140625 86.091796875 25237.8515625 86.096435546875 14785883.0 86.09976959228516 50239.609375 86.10079956054688 35871.703125 87.02633666992188 104986.90625 87.05535125732422 76475.0234375 87.09981536865234 29050.271484375 88.03945922851562 128907.0859375 89.04265594482422 36488.41015625 89.38604736328125 26303.138671875 96.02391052246094 25817.63671875 102.05508422851562 236601.390625 104.0529556274414 868564.25 108.4230728149414 25847.931640625 109.10137176513672 109809.953125 110.07146453857422 61540.703125 112.08695983886719 27867.62890625 113.071044921875 24382.634765625 116.07058715820312 31036.439453125 120.08092498779297 64395.41796875 127.1119384765625 222928.015625 129.10243225097656 286217.8125 130.04995727539062 53834.48828125 130.10568237304688 158710.109375 133.03199768066406 672934.4375 134.7325897216797 24750.8671875 136.07566833496094 35953.82421875 143.5635223388672 24505.642578125 147.07656860351562 41904.62890625 147.11294555664062 39652.86328125 148.06048583984375 62136.91015625 148.1165008544922 30818.61328125 148.31520080566406 25980.580078125 150.05848693847656 2935474.25 156.1386260986328 30211.4140625 158.09278869628906 44078.05859375 172.94960021972656 31268.1171875 175.11924743652344 40957.0 184.13351440429688 52465.734375 212.20114135742188 4394545.5 240.19606018066406 3182253.75 255.20677185058594 41364.6953125 256.1544494628906 28948.458984375 256.2105712890625 47600.16796875 259.479248046875 29722.96484375 263.14288330078125 55131.953125 287.4685974121094 24068.908203125 333.04083251953125 28463.84375 339.63323974609375 24592.37109375 342.35845947265625 23598.78515625 353.1331787109375 30182.865234375 380.7919006347656 28131.41015625 386.0462646484375 31891.267578125 389.245361328125 48348.0 389.26055908203125 402059.71875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUQ PEPMASS=405.274781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H36N2O4/c1-4-6-7-8-12-15-20(26)25-21(17(3)5-2)22(27)24-19(23(28)29)16-18-13-10-9-11-14-18/h9-11,13-14,17,19,21H,4-8,12,15-16H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t17-,19-,21-/m0/s1 INCHIAUX=ITDTZOJAZAUYHG-CUWPLCDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUQ SCANS=1021 ADDUCT=[M+H]+ EXACTMASS=404.26751 FORMULA=C23H36N2O4 SPLASH=splash10-00dr-5930000000-f7ec625a74819177f5a2 MS2_EXPLAINED_INTENSITY=0.9182 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.10795593261719 45812.52734375 52.65541458129883 51775.8359375 55.59648895263672 45070.05078125 57.06999206542969 897008.3125 57.24870300292969 50508.828125 59.17699432373047 50023.12890625 62.082069396972656 48003.640625 67.0543212890625 103279.9375 68.2706069946289 51464.953125 69.06996154785156 345099.21875 70.06523132324219 144006.890625 72.08076477050781 56350.88671875 75.67298126220703 53152.2734375 81.80387115478516 59534.8984375 84.04447174072266 162327.9375 84.08086395263672 1417706.25 84.81398010253906 49433.4609375 84.89683532714844 47751.56640625 85.0842056274414 558202.0625 85.720947265625 63476.04296875 86.09651184082031 7859426.0 88.91890716552734 45985.39453125 89.88533020019531 49936.96484375 93.06999206542969 218410.078125 102.05512237548828 74700.7109375 103.05438232421875 538326.4375 105.08505249023438 48896.62890625 109.18295288085938 43745.234375 120.08096313476562 14403338.0 122.03021240234375 49100.53515625 127.06395721435547 45624.26953125 127.11190032958984 151531.0625 129.1024627685547 1229217.0 130.09939575195312 57910.58984375 130.10577392578125 446176.71875 132.10206604003906 645515.0 137.5026397705078 49540.3203125 144.13824462890625 76205.515625 150.05853271484375 62471.6328125 158.55474853515625 49732.98046875 158.797119140625 44592.984375 163.82215881347656 47991.78515625 165.68917846679688 52695.625 166.0865020751953 659169.5625 170.3800048828125 48635.12109375 189.3572235107422 52250.0078125 212.2012176513672 1731542.25 213.61102294921875 46949.59375 219.8121795654297 51814.82421875 240.1961212158203 1273513.75 246.18556213378906 1598751.875 255.20697021484375 161303.46875 256.2106018066406 240056.359375 274.1805419921875 1374306.375 279.17059326171875 118159.9296875 315.3941650390625 52488.07421875 362.4362487792969 54578.74609375 366.7950744628906 45788.12109375 405.23614501953125 151605.53125 405.26177978515625 240786.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUR PEPMASS=355.259119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUR SCANS=912 ADDUCT=[M+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00di-9320000000-2c4e97fc96c3c26e3122 MS2_EXPLAINED_INTENSITY=0.9494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.792320251464844 27250.02734375 57.069969177246094 665036.0625 60.490821838378906 27774.267578125 61.01076126098633 68798.875 70.06519317626953 12686729.0 70.06753540039062 92487.96875 70.06790924072266 74314.2578125 70.08015441894531 28046.220703125 71.28963470458984 25703.140625 71.92507934570312 27251.87890625 79.38971710205078 30580.060546875 79.80845642089844 31340.220703125 84.08078002929688 29212.220703125 86.09656524658203 54603.4140625 94.68836212158203 28326.052734375 99.92424011230469 28000.171875 107.56723022460938 31802.333984375 109.1011962890625 42014.87890625 110.07148742675781 138092.640625 111.86686706542969 27633.923828125 113.7602767944336 25689.515625 127.11197662353516 182686.5625 132.57186889648438 31777.84375 145.5399169921875 29174.369140625 146.38478088378906 27489.73828125 156.07708740234375 63100.8203125 157.08026123046875 32284.361328125 167.95455932617188 34191.84375 171.5037078857422 26853.212890625 172.11224365234375 35241.7265625 185.55027770996094 31879.162109375 188.86376953125 28422.810546875 196.1698760986328 4019112.25 224.16482543945312 3720181.0 229.15504455566406 231971.609375 238.5474395751953 28814.939453125 269.1435852050781 29022.41796875 289.1197204589844 26695.234375 303.5937805175781 29130.185546875 355.25927734375 82119.96875 358.3973083496094 30961.630859375 373.5172119140625 35615.17578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUS PEPMASS=372.285675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUS SCANS=726 ADDUCT=[M+NH3+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00di-9715000000-fcfcfee76deb3f2ccc9e MS2_EXPLAINED_INTENSITY=0.7696 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05431365966797 865528.75 56.04961395263672 138347.1875 57.069942474365234 2827691.75 58.772064208984375 83278.484375 60.055686950683594 860602.0 61.646854400634766 85327.8203125 62.219669342041016 97016.6640625 64.48735809326172 78766.4375 67.05435180664062 323702.0 68.19319152832031 91174.0 69.0699234008789 97884.375 70.06517791748047 7361238.5 70.63525390625 80814.0234375 71.04924774169922 505826.375 71.06858825683594 119385.5390625 72.08082580566406 12711960.0 75.53912353515625 92838.1640625 78.2612075805664 113094.125 82.55482482910156 91959.390625 84.08081817626953 17894514.0 85.5894775390625 81970.125 88.07572174072266 163273.25 90.3653335571289 92047.9609375 90.88214111328125 89071.53125 95.06049346923828 847650.25 97.07610321044922 370281.5625 98.06008911132812 201833.25 101.10743713378906 371138.8125 105.3141098022461 97480.015625 109.10127258300781 387447.28125 111.09175109863281 197092.09375 112.07584381103516 304537.65625 112.0870361328125 2094715.125 113.071044921875 309955.28125 114.06644439697266 194335.734375 114.10269165039062 365149.375 115.08670806884766 1226017.0 116.07075500488281 1266767.25 118.08655548095703 129777.3984375 123.13694763183594 86531.9921875 124.0759048461914 207974.953125 125.19715118408203 108184.875 126.12787628173828 321029.0625 127.11196899414062 400977.53125 129.10240173339844 15388874.0 130.0863800048828 2750927.0 130.09771728515625 579211.6875 131.574951171875 105053.3671875 140.0820770263672 137198.453125 141.1023712158203 99412.109375 144.13833618164062 886217.6875 144.5881805419922 84499.0 147.11294555664062 4811832.5 158.09249877929688 1636994.625 165.32403564453125 89562.03125 169.096923828125 137691.40625 170.08126831054688 239546.171875 170.15443420410156 112080.5625 171.91488647460938 82215.359375 175.11915588378906 2153853.5 175.1240234375 138076.234375 177.08334350585938 83777.4453125 186.12413024902344 187743.359375 187.10792541503906 216133.328125 187.1954345703125 88698.6640625 198.1494140625 211712.546875 198.18540954589844 881573.5625 210.18540954589844 246247.40625 223.18096923828125 166611.484375 226.1802520751953 752972.0625 229.12997436523438 391490.5625 237.1962890625 518372.375 238.19166564941406 219722.875 241.19113159179688 282761.59375 242.17520141601562 392619.65625 246.1817169189453 385774.8125 255.20692443847656 4325241.0 266.1866149902344 436887.5 273.21746826171875 671469.75 283.21337890625 425710.46875 284.1971435546875 308821.65625 299.0699462890625 107633.46875 301.22369384765625 2595226.25 302.43280029296875 94357.6796875 312.9911804199219 104599.578125 315.018310546875 87576.71875 318.917724609375 104255.640625 354.2509765625 159034.59375 354.2756652832031 335540.125 372.26092529296875 18322370.0 372.2853698730469 7856446.5 373.264404296875 113018.125 397.71051025390625 108600.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUT PEPMASS=444.285645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H37N3O4/c1-4-6-7-8-9-14-22(29)28-23(17(3)5-2)24(30)27-21(25(31)32)15-18-16-26-20-13-11-10-12-19(18)20/h10-13,16-17,21,23,26H,4-9,14-15H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t17-,21-,23-/m0/s1 INCHIAUX=YDYSCMSCTCIUAE-HYVJGQCMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUT SCANS=959 ADDUCT=[M+H]+ EXACTMASS=443.27841 FORMULA=C25H37N3O4 SPLASH=splash10-052r-2921000000-e41e98f020eb7cbdad51 MS2_EXPLAINED_INTENSITY=0.9735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.36503219604492 18310.458984375 51.990447998046875 15271.90625 52.129268646240234 17820.255859375 52.3753547668457 15728.3369140625 54.0311393737793 15772.841796875 55.18891906738281 16256.8837890625 56.40769958496094 15446.685546875 57.069950103759766 484522.84375 67.05430603027344 45286.49609375 69.0699234008789 78707.953125 70.0652084350586 68084.0078125 72.08087158203125 44479.53515625 73.77816772460938 17185.560546875 74.06438446044922 18829.302734375 84.08081817626953 60458.06640625 86.09648895263672 1778966.375 87.68831634521484 16767.6484375 91.05426025390625 31091.060546875 91.53077697753906 15459.1025390625 93.04479217529297 22315.630859375 97.09125518798828 17575.396484375 109.10136413574219 33614.9453125 110.07141876220703 180091.859375 115.05439758300781 132690.15625 115.42632293701172 15553.23828125 117.05753326416016 79999.6796875 117.07015991210938 24751.90234375 118.06532287597656 196953.828125 127.11180877685547 52673.0390625 129.10244750976562 40075.79296875 130.06529235839844 659593.75 132.08094787597656 1294249.625 132.0843048095703 34076.73046875 132.1020050048828 91035.9765625 136.07582092285156 72062.5078125 142.06532287597656 229624.0 142.10939025878906 20758.029296875 143.07325744628906 42786.875 144.0809783935547 209149.625 146.06019592285156 526752.9375 156.07684326171875 127278.4296875 158.083740234375 18304.892578125 159.091796875 4474250.0 160.07577514648438 191597.203125 160.09506225585938 25713.2890625 169.076171875 261800.09375 170.06024169921875 425030.71875 172.5345001220703 17395.388671875 182.083740234375 22341.169921875 184.1333465576172 19980.6328125 187.08680725097656 728003.875 188.07077026367188 965487.4375 188.0762481689453 33384.12109375 199.8546600341797 20854.86328125 205.09735107421875 624069.8125 212.2010955810547 233430.28125 236.1760711669922 34006.25390625 240.1959686279297 211400.578125 267.18621826171875 81209.0859375 285.1964111328125 1797548.125 289.7286376953125 17361.51171875 295.1806945800781 92136.25 301.1546936035156 35354.640625 313.1792297363281 27575.416015625 313.19140625 1175992.0 313.2033996582031 36473.80859375 318.1816711425781 19830.68359375 444.2818908691406 46917.87890625 444.3011779785156 28177.37890625 445.2455139160156 52800.23828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUU PEPMASS=357.274843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4/c1-6-8-9-10-11-12-15(22)20-17(14(5)7-2)18(23)21-16(13(3)4)19(24)25/h13-14,16-17H,6-12H2,1-5H3,(H,20,22)(H,21,23)(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=URJYPRAAFWXUDT-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUU SCANS=969 ADDUCT=[M+H]+ EXACTMASS=356.26751 FORMULA=C19H36N2O4 SPLASH=splash10-0079-9120000000-df9d0570313e153b388f MS2_EXPLAINED_INTENSITY=0.9623 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.0527458190918 23384.283203125 53.092655181884766 24392.388671875 55.0543327331543 331590.78125 56.00767517089844 28629.091796875 56.049686431884766 23149.70703125 57.06997299194336 889578.4375 59.64365768432617 24958.83203125 62.6198616027832 22913.921875 67.05435180664062 37902.17578125 67.51991271972656 27322.822265625 67.69203186035156 24445.34375 69.06999206542969 418614.6875 70.06525421142578 221861.828125 70.48904418945312 22118.6953125 71.06849670410156 35758.50390625 72.08086395263672 5235243.5 80.24787139892578 25442.71484375 80.48332214355469 22852.16015625 84.0445556640625 54738.48046875 84.08082580566406 114651.046875 85.08423614501953 32780.3515625 86.09354400634766 32642.93359375 86.09649658203125 9150005.0 86.09982299804688 31521.291015625 95.15299224853516 21973.845703125 109.10128784179688 63789.9296875 110.0713882446289 63073.84765625 110.45402526855469 24199.8671875 118.08647918701172 321309.0 127.1119155883789 123433.4296875 129.10250854492188 52337.81640625 130.0501251220703 32300.396484375 132.1020965576172 279644.875 134.28086853027344 23717.130859375 142.3365478515625 22996.732421875 157.85337829589844 24133.83203125 185.16476440429688 24272.470703125 198.18551635742188 859693.75 204.30296325683594 23703.748046875 212.19175720214844 35088.5546875 212.20118713378906 2346623.5 226.1804656982422 824445.1875 231.17015075683594 30899.70703125 240.1961212158203 1746778.25 276.3663330078125 27059.818359375 325.38177490234375 25723.572265625 357.2020568847656 66406.03125 357.2583312988281 106046.21875 358.2453308105469 64536.01953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUV PEPMASS=401.275736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Gln (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N4O5/c1-2-3-4-5-6-10-17(25)22-14(9-7-8-13-20)18(26)23-15(19(27)28)11-12-16(21)24/h14-15H,2-13,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=IRHPWRBVQMDOKQ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUV SCANS=671 ADDUCT=[M+H]+ EXACTMASS=400.26857 FORMULA=C19H36N4O5 SPLASH=splash10-001i-7920200000-5cfea2b13d6284cf8c0d MS2_EXPLAINED_INTENSITY=0.8799 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.13904571533203 96179.3125 52.73745346069336 120764.796875 56.04952621459961 726485.3125 57.0699348449707 2566196.75 59.55059051513672 116591.015625 59.943641662597656 124518.7890625 60.72261428833008 107532.0390625 67.05426025390625 401281.84375 69.06990814208984 456484.84375 70.06520080566406 276078.78125 71.97856140136719 102044.515625 74.06012725830078 115409.34375 83.06040954589844 4784837.5 83.06165313720703 68930.1875 84.04441833496094 10743742.0 84.0467529296875 146099.0 84.08079528808594 32862488.0 84.3321533203125 111154.203125 85.02845001220703 285432.71875 85.06486511230469 144982.859375 88.07569885253906 360728.5 101.0710220336914 1754070.5 101.10749053955078 642870.875 102.05508422851562 558312.0 102.09136199951172 240162.453125 109.10128021240234 277866.375 111.09173583984375 276825.75 112.07576751708984 544347.5625 114.85736846923828 102635.265625 115.92340087890625 106133.9375 123.61448669433594 99037.171875 124.91292572021484 109056.6328125 127.11182403564453 193809.484375 129.0658721923828 376499.96875 129.1023712158203 26521992.0 130.04998779296875 5291369.0 130.0863800048828 2928085.0 144.1383819580078 6481604.5 146.13450622558594 104551.6328125 146.35543823242188 100351.4765625 147.0764923095703 7195166.5 147.1129150390625 7198711.5 147.69293212890625 117786.578125 164.30224609375 99644.5078125 167.11813354492188 125127.640625 176.15550231933594 94700.8359375 176.27943420410156 136021.265625 195.11289978027344 319663.0 205.09739685058594 124534.5859375 210.14886474609375 126196.984375 210.18528747558594 171760.796875 215.97911071777344 117622.9921875 224.71694946289062 110824.6484375 227.1754913330078 695700.8125 237.19642639160156 989365.9375 239.15065002441406 113752.3671875 240.13394165039062 214495.953125 255.1705322265625 4433937.5 255.17904663085938 254184.375 255.20693969726562 6569693.0 257.16107177734375 501636.125 258.1450500488281 366905.84375 273.2174072265625 282585.59375 275.1716613769531 337265.09375 275.2077941894531 139631.265625 289.8476257324219 124649.40625 299.51153564453125 106280.140625 335.188720703125 103905.84375 340.5065002441406 110039.390625 352.95611572265625 146315.015625 365.2540283203125 143250.125 376.5263366699219 114360.4609375 381.26409912109375 116097.359375 383.26513671875 302580.4375 383.3021545410156 116028.1171875 384.2492370605469 565790.625 399.553466796875 114134.1171875 401.2760925292969 10352582.0 401.3122253417969 4418088.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUW PEPMASS=401.312164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N4O4/c1-2-3-4-5-6-13-18(25)23-16(11-7-9-14-21)19(26)24-17(20(27)28)12-8-10-15-22/h16-17H,2-15,21-22H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VJENZSQQXYJPOJ-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUW SCANS=669 ADDUCT=[M+H]+ EXACTMASS=400.30496 FORMULA=C20H40N4O4 SPLASH=splash10-003r-7920200000-dcdb461c4e860b3fbf97 MS2_EXPLAINED_INTENSITY=0.8627 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.83882141113281 96459.625 52.53834915161133 100607.109375 54.134437561035156 107696.1328125 55.05434799194336 173376.203125 56.049522399902344 630795.625 57.0699462890625 2192748.0 57.174530029296875 98816.390625 57.31665802001953 105837.90625 59.07566452026367 105543.8359375 62.2999267578125 103736.90625 62.87385177612305 109007.9375 63.17551040649414 105213.640625 67.05430603027344 428591.125 69.06996154785156 399058.78125 69.21847534179688 89844.171875 70.06521606445312 248118.84375 71.73728942871094 102546.4296875 83.06043243408203 4665446.0 84.04443359375 9487921.0 84.0772933959961 171984.53125 84.080810546875 32777466.0 84.08378601074219 122229.8984375 85.02843475341797 143441.4375 85.06481170654297 254550.265625 88.07575225830078 383834.9375 91.3949966430664 103349.2109375 94.065185546875 141037.78125 101.07106018066406 1515941.75 101.10746002197266 741720.6875 102.05510711669922 758162.625 102.09153747558594 147379.796875 106.38408660888672 104443.328125 109.10142517089844 108149.5625 111.09171295166016 454602.09375 112.07585144042969 782408.125 126.12788391113281 333298.40625 127.11197662353516 264609.125 128.08201599121094 223608.09375 129.06593322753906 647276.625 129.10238647460938 26080104.0 130.05001831054688 5411714.5 130.08639526367188 3607868.0 130.87083435058594 103533.1171875 144.13841247558594 5597210.5 144.88662719726562 92716.3828125 146.63206481933594 114885.875 147.0765380859375 7211344.5 147.11294555664062 5778978.0 156.42930603027344 89324.46875 157.0974578857422 125370.1484375 157.32357788085938 116073.125 166.78567504882812 108188.1953125 170.761962890625 99897.78125 174.17282104492188 126854.8359375 176.6019287109375 101339.484375 181.23985290527344 90527.2734375 192.72850036621094 118074.5703125 195.11326599121094 178043.78125 196.1397705078125 109829.796875 210.14939880371094 275579.8125 210.18531799316406 196037.359375 210.86050415039062 98432.1640625 212.28933715820312 104985.109375 220.1943817138672 109365.2734375 222.12391662597656 150108.84375 227.17555236816406 631163.875 237.19631958007812 1017279.4375 239.15057373046875 219411.453125 240.13446044921875 189244.21875 255.17059326171875 3871589.5 255.2069854736328 6068082.5 257.1612548828125 273179.8125 258.1452331542969 427688.625 263.591552734375 98169.1796875 270.83709716796875 97096.3203125 273.21795654296875 149677.578125 275.172119140625 268617.40625 281.0077209472656 122816.359375 285.9432373046875 100165.3671875 378.6688537597656 106416.25 383.2653503417969 549128.9375 383.30157470703125 242564.03125 384.2496337890625 641943.875 401.27618408203125 10900354.0 401.3123474121094 5002770.0 402.2601013183594 260806.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUX PEPMASS=401.312142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N4O4/c1-2-3-4-5-6-13-18(25)23-16(11-7-9-14-21)19(26)24-17(20(27)28)12-8-10-15-22/h16-17H,2-15,21-22H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VJENZSQQXYJPOJ-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUX SCANS=941 ADDUCT=[M+H]+ EXACTMASS=400.30496 FORMULA=C20H40N4O4 SPLASH=splash10-003r-9810200000-b1a0580bbe8b8a5d2cf7 MS2_EXPLAINED_INTENSITY=0.8418 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.12255096435547 32585.759765625 51.76838684082031 29916.564453125 51.90974044799805 33938.0625 52.24305725097656 23810.310546875 53.465354919433594 30727.37890625 54.86850357055664 27220.17578125 55.05432891845703 52499.3984375 56.04954528808594 259676.4375 57.06995391845703 678607.625 60.0556755065918 40208.4140625 61.59675979614258 25140.375 61.615478515625 29464.41796875 63.11807632446289 24539.28515625 65.35808563232422 29044.0859375 67.05432891845703 191490.328125 68.04954528808594 33888.13671875 69.0699462890625 127642.2265625 70.0652084350586 1010283.0 70.71746826171875 25115.603515625 71.06861114501953 53854.05078125 72.0797348022461 26331.5 72.08081817626953 192032.546875 73.08425903320312 36513.6953125 73.54328155517578 25956.88671875 74.06016540527344 57678.109375 76.18640899658203 26459.466796875 77.78141784667969 30045.236328125 81.92012023925781 30063.28515625 83.06044006347656 346481.46875 84.04444885253906 1189265.625 84.08080291748047 13014726.0 84.08390808105469 72577.7578125 85.06485748291016 77625.546875 85.46669006347656 28812.615234375 85.97840881347656 30370.0 86.09648895263672 78499.1015625 87.09978485107422 25519.03515625 88.07575225830078 45783.56640625 94.06523132324219 33640.50390625 95.0492172241211 30554.63671875 95.06047058105469 85814.15625 97.07625579833984 32466.275390625 99.40708923339844 27873.580078125 101.0710678100586 175500.9375 101.10742950439453 330357.9375 102.0550308227539 68443.125 102.09152221679688 40893.40234375 109.10130310058594 54801.5390625 110.0715103149414 52026.46875 111.09182739257812 171971.3125 112.07588958740234 215468.078125 112.0871353149414 59454.7734375 112.77898406982422 29094.962890625 115.08686065673828 27110.61328125 116.07075500488281 35693.1171875 116.38676452636719 32186.728515625 124.14277648925781 29794.984375 126.12783813476562 91076.7734375 127.11184692382812 59437.203125 129.06600952148438 67360.3828125 129.10240173339844 9393396.0 129.10768127441406 34580.078125 129.10850524902344 36667.734375 130.05001831054688 690378.3125 130.08645629882812 1465753.625 144.13844299316406 554220.375 147.07659912109375 960117.3125 147.11297607421875 2607290.75 158.092529296875 56995.37890625 161.51153564453125 29403.79296875 175.11923217773438 74876.8828125 195.11386108398438 34900.5390625 196.1697998046875 80097.1484375 203.20706176757812 29120.77734375 209.30279541015625 34276.00390625 210.185302734375 89264.71875 224.16493225097656 161963.078125 237.19644165039062 351648.875 255.17059326171875 258899.78125 255.20706176757812 1907222.0 256.8848876953125 33522.796875 257.1968688964844 33735.63671875 273.21771240234375 141276.921875 275.2073974609375 50660.16796875 277.4438781738281 27863.3203125 302.22705078125 72689.0546875 383.30242919921875 172606.640625 384.2494812011719 53996.1875 388.4075622558594 32080.7578125 401.2298583984375 56377.515625 401.27703857421875 1025988.8125 401.2953796386719 382154.78125 401.3124084472656 4454085.5 402.27142333984375 95341.421875 415.95648193359375 35653.578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUY PEPMASS=404.257721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N3O4S/c1-3-4-5-6-7-11-17(23)21-15(10-8-9-13-20)18(24)22-16(19(25)26)12-14-27-2/h15-16H,3-14,20H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=HLEHVEJLJHZNBG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUY SCANS=1048 ADDUCT=[M+H]+ EXACTMASS=403.25048 FORMULA=C19H37N3O4S SPLASH=splash10-0059-9830100000-57553a083d460721d130 MS2_EXPLAINED_INTENSITY=0.8977 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05432891845703 36814.05859375 56.049556732177734 242750.203125 56.56622314453125 15381.8623046875 57.069976806640625 619898.625 60.055702209472656 47435.33984375 61.010704040527344 73262.625 61.08306884765625 15124.1337890625 62.3536262512207 20000.537109375 62.70842361450195 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13980.365234375 246.18568420410156 42781.40234375 255.17076110839844 162971.265625 255.2070770263672 2304524.75 260.10797119140625 13458.3671875 261.1272277832031 19472.095703125 266.1866149902344 26535.173828125 269.322509765625 14135.9892578125 272.4115295410156 14230.4140625 273.21759033203125 196809.171875 274.1799621582031 22113.015625 278.15374755859375 98669.546875 283.21319580078125 64206.3046875 301.2237243652344 94866.8984375 302.1719055175781 15407.462890625 310.2492370605469 58760.421875 321.3483581542969 14932.4072265625 339.9471130371094 17709.69921875 368.2372131347656 22006.61328125 386.24786376953125 132784.734375 387.2319030761719 46732.3671875 404.23284912109375 987116.5 404.25823974609375 1062699.875 404.2763977050781 95346.3984375 408.3418884277344 15457.0546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVUZ PEPMASS=420.285704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N3O4/c1-2-3-4-5-9-15-21(27)25-19(14-10-11-16-24)22(28)26-20(23(29)30)17-18-12-7-6-8-13-18/h6-8,12-13,19-20H,2-5,9-11,14-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=YQGFSMWBUARPLF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVUZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVUZ SCANS=747 ADDUCT=[M+H]+ EXACTMASS=419.27841 FORMULA=C23H37N3O4 SPLASH=splash10-00ai-4910100000-a196fb0ade31ec68ff87 MS2_EXPLAINED_INTENSITY=0.8835 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.63174057006836 70324.2421875 51.989994049072266 71746.1953125 52.396671295166016 69583.7265625 56.049537658691406 350257.8125 57.0699577331543 1385202.75 60.04447555541992 144299.1875 61.842857360839844 68913.859375 64.02120208740234 67009.1328125 64.8072280883789 78339.328125 67.05428314208984 296752.5 67.80440521240234 73058.5703125 69.0699462890625 190724.046875 78.1923828125 72802.9453125 84.07589721679688 64302.234375 84.07747650146484 107103.3203125 84.08082580566406 21571058.0 84.08366394042969 89649.296875 93.06995391845703 260456.328125 95.04932403564453 89314.6015625 101.10749816894531 486711.875 102.23249816894531 77597.4921875 102.43473052978516 74749.0 103.05442810058594 426194.34375 110.07141876220703 563595.8125 111.07463836669922 192853.9375 111.09176635742188 380027.5625 112.07585906982422 498260.46875 117.52922821044922 83385.09375 118.06538391113281 128146.9609375 120.0809555053711 15736173.0 126.1279525756836 159881.65625 127.11180877685547 97795.03125 129.0961151123047 98918.078125 129.1024169921875 19634592.0 130.08644104003906 2716317.5 147.11297607421875 5012282.5 147.1160430908203 55845.65234375 150.05870056152344 151103.578125 151.06166076660156 83087.1015625 156.0768585205078 258445.484375 156.3399658203125 68947.3984375 166.08631896972656 242731.546875 186.12762451171875 91423.046875 202.73056030273438 70200.6640625 210.18545532226562 306019.96875 223.16714477539062 76045.25 225.16598510742188 67076.796875 227.38661193847656 83117.1015625 231.14947509765625 168555.640625 237.1962432861328 1023575.8125 246.18565368652344 780561.875 255.20703125 5374134.5 273.2174987792969 724897.875 274.1803283691406 625076.125 275.1912536621094 71244.734375 282.843505859375 75880.765625 294.1817626953125 578524.4375 310.324462890625 76627.3828125 312.6338195800781 71503.515625 326.5480041503906 87376.234375 374.2806396484375 99311.6171875 384.2646484375 94912.5078125 390.07354736328125 73426.59375 402.27587890625 408887.125 403.2586669921875 90306.328125 420.28607177734375 8288265.5 420.3053283691406 138524.421875 421.28985595703125 102564.1640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV0 PEPMASS=374.264928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV0 SCANS=688 ADDUCT=[M+H]+ EXACTMASS=373.25767 FORMULA=C18H35N3O5 SPLASH=splash10-00ai-9723000000-ad7b8ca7478947a04aaf MS2_EXPLAINED_INTENSITY=0.8875 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.04317855834961 27115.013671875 52.69068145751953 26696.85546875 52.778465270996094 27457.130859375 55.05426025390625 50396.3203125 55.77771759033203 27602.994140625 56.04952621459961 460643.96875 57.03349304199219 59396.46484375 57.06572341918945 25972.27734375 57.069923400878906 1395918.5 58.065185546875 102009.171875 58.07329177856445 40379.9765625 59.04913330078125 34595.4609375 60.0556755065918 34235.1875 61.01069259643555 92676.1484375 67.05429077148438 244418.890625 67.8340835571289 29005.701171875 69.06988525390625 148740.828125 70.02877807617188 101948.7421875 70.06517791748047 363808.40625 71.06854248046875 63606.37890625 72.08074188232422 149251.0625 73.08418273925781 33086.62890625 73.94281768798828 26022.193359375 74.02366638183594 55370.75390625 74.06005859375 2956917.5 74.50135803222656 26356.671875 77.15711975097656 31260.328125 83.06037139892578 186935.265625 84.0444107055664 704891.4375 84.06109619140625 35577.30859375 84.07742309570312 37462.4140625 84.07789611816406 47986.5859375 84.08077239990234 10345547.0 85.06486511230469 83655.3359375 85.08415985107422 43269.484375 86.09647369384766 35226.32421875 87.05530548095703 572416.5 88.03934478759766 159276.03125 88.05872344970703 35989.14453125 94.06510162353516 36782.93359375 97.03963470458984 31812.486328125 101.07093811035156 62632.5390625 101.10737609863281 267404.53125 102.05508422851562 76205.4453125 102.09138488769531 32800.93359375 105.1240463256836 29914.298828125 109.10128021240234 125501.3984375 110.07137298583984 71463.5859375 111.07467651367188 53857.140625 111.09175109863281 165401.046875 112.07586669921875 201993.4375 112.08688354492188 44293.4453125 112.11210632324219 38954.97265625 119.70185089111328 27379.845703125 120.06564331054688 43678.5703125 121.08436584472656 34130.86328125 126.12779998779297 52036.83203125 127.11185455322266 232223.46875 128.11495971679688 34231.1953125 129.0960235595703 44848.515625 129.10232543945312 8825515.0 130.04995727539062 317238.15625 130.08636474609375 1303978.875 130.10577392578125 37875.796875 131.99998474121094 28459.89453125 133.06088256835938 271812.75 144.138427734375 236908.71875 147.0764923095703 454104.28125 147.11288452148438 1963655.25 155.1180877685547 37074.88671875 156.1020050048828 50794.22265625 158.0924530029297 46101.3515625 167.117919921875 63667.046875 182.15396118164062 145926.28125 184.13323974609375 33558.91015625 187.1079864501953 41946.23046875 192.00962829589844 28627.55078125 200.16458129882812 253401.578125 210.1490020751953 110063.8984375 210.18531799316406 119801.546875 213.0870819091797 58353.87109375 213.12367248535156 48048.07421875 213.1595458984375 37473.30078125 227.17532348632812 36090.16796875 228.15956115722656 424737.40625 230.14999389648438 123396.234375 237.19618225097656 418170.3125 241.15444946289062 201313.75 248.16082763671875 210430.40625 255.17044067382812 174566.734375 255.1979217529297 69111.75 255.20687866210938 2432439.75 273.2172546386719 172572.0 311.1607666015625 32149.9140625 312.2283935546875 79187.921875 332.4159851074219 34537.38671875 338.244140625 187021.125 339.155517578125 62899.73828125 339.1919250488281 37285.109375 339.2274169921875 59908.484375 356.218017578125 83972.75 356.2398681640625 66177.25 356.2545471191406 1982578.75 356.2693786621094 40730.1328125 357.23785400390625 52492.328125 374.2054138183594 33679.25390625 374.26519775390625 3939959.5 374.29071044921875 51004.13671875 374.3280029296875 32947.66015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV1 PEPMASS=436.280633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N3O5/c1-2-3-4-5-6-10-21(28)25-19(9-7-8-15-24)22(29)26-20(23(30)31)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16,24H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=XXJBTCCXNGBONU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV1 SCANS=697 ADDUCT=[M+H]+ EXACTMASS=435.27332 FORMULA=C23H37N3O5 SPLASH=splash10-0040-5910100000-2666745e0af01e6e991b MS2_EXPLAINED_INTENSITY=0.891 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.77971649169922 56215.50390625 55.054222106933594 58383.14453125 55.27708435058594 47133.38671875 56.03581619262695 42533.61328125 56.04487609863281 47750.44921875 56.049530029296875 176103.109375 57.069942474365234 927188.375 64.5193862915039 47450.47265625 67.05432891845703 117506.6875 67.52865600585938 47160.21484375 69.06997680664062 152047.140625 70.06513977050781 99600.640625 70.384033203125 44032.6171875 70.78805541992188 51351.078125 72.89239501953125 51960.140625 73.07625579833984 51440.3125 76.19623565673828 48620.171875 81.9613037109375 50165.66015625 82.06523132324219 49403.54296875 83.06043243408203 187774.5 84.04443359375 662127.1875 84.08081817626953 12867040.0 84.08422088623047 77674.2578125 85.1124038696289 51580.6953125 85.80660247802734 47508.23828125 86.63739776611328 46371.24609375 91.05430603027344 1395135.0 98.0965805053711 93167.6171875 101.07103729248047 94040.1015625 101.10747528076172 245873.453125 101.47066497802734 47063.42578125 107.0492172241211 180288.484375 109.10121154785156 55013.74609375 111.09178161621094 146027.328125 112.07585144042969 249778.34375 118.06529235839844 61910.06640625 119.04930114746094 1409116.5 123.04442596435547 66452.7890625 126.12792205810547 135321.640625 127.11180114746094 144971.65625 129.10240173339844 10394013.0 129.1054229736328 34703.7109375 130.0499725341797 501562.875 130.08641052246094 1450533.375 136.07583618164062 8786489.0 139.1632080078125 46762.75390625 144.1385040283203 300832.625 147.04409790039062 56867.68359375 147.0765380859375 797699.6875 147.11294555664062 3234299.5 147.39796447753906 50595.94921875 165.05482482910156 95501.5 182.08135986328125 144222.0 200.72303771972656 52099.8828125 202.1229705810547 45579.296875 208.63739013671875 46928.36328125 210.18551635742188 129119.9453125 214.4541015625 49961.5625 237.19644165039062 340084.3125 247.1439208984375 72664.6328125 255.17044067382812 139924.25 255.20701599121094 2790259.25 256.388916015625 50522.109375 262.18048095703125 783247.625 273.21746826171875 310445.4375 290.17547607421875 289427.5625 292.1658935546875 92592.421875 310.17657470703125 269530.53125 322.548095703125 47423.9921875 330.2390441894531 185815.953125 333.2832946777344 57025.515625 349.370361328125 58712.59765625 418.2703857421875 144250.109375 419.25341796875 63932.49609375 436.2808532714844 4887556.5 463.76202392578125 54466.68359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV2 PEPMASS=439.259155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H34N2O4/c1-2-3-4-5-12-17-24(29)27-22(18-20-13-8-6-9-14-20)25(30)28-23(26(31)32)19-21-15-10-7-11-16-21/h6-11,13-16,22-23H,2-5,12,17-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WHQPYFYUMUPGQL-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV2 SCANS=994 ADDUCT=[M+H]+ EXACTMASS=438.25186 FORMULA=C26H34N2O4 SPLASH=splash10-00di-1910100000-3e716c591b3a1ad09807 MS2_EXPLAINED_INTENSITY=0.6896 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.03445816040039 22436.376953125 52.54326248168945 22733.05859375 52.746273040771484 20665.646484375 57.06996154785156 421051.3125 58.07332229614258 49343.96484375 60.05570983886719 137261.71875 64.42610931396484 24468.94921875 67.00582885742188 21471.884765625 68.04959106445312 23497.666015625 70.06521606445312 891714.25 71.04924011230469 51422.3515625 71.06856536865234 204983.265625 72.0809097290039 132718.515625 73.08416748046875 32744.91796875 77.90900421142578 22399.859375 83.06041717529297 93172.5 84.08084106445312 35724.140625 87.23213195800781 22024.060546875 89.88611602783203 21190.951171875 91.0543441772461 85942.8125 91.1363525390625 24830.958984375 93.04480743408203 79084.953125 93.07002258300781 105906.21875 95.06047821044922 129922.8359375 96.06381225585938 44897.265625 97.07613372802734 92109.25 101.46293640136719 22909.376953125 103.05436706542969 381748.46875 107.04939270019531 31559.4453125 108.0478744506836 24178.119140625 109.28678894042969 22166.1953125 109.29920196533203 21137.466796875 110.07145690917969 1756443.875 111.06843566894531 78365.6015625 111.07484436035156 438764.46875 112.08708190917969 223932.765625 113.0711441040039 25903.822265625 113.09043884277344 103956.1953125 114.10272979736328 82706.5546875 115.08680725097656 161122.953125 116.07080841064453 143087.6875 116.09012603759766 34848.71875 117.07410430908203 61276.75 119.0492172241211 36749.70703125 120.04532623291016 23059.47265625 120.07537841796875 41051.328125 120.0809326171875 9501240.0 120.08616638183594 24783.716796875 120.08672332763672 31575.814453125 127.11202239990234 47254.625 130.09776306152344 96244.546875 131.04931640625 29282.615234375 132.33023071289062 24775.064453125 136.0758514404297 326704.78125 144.1384735107422 64269.5859375 149.37147521972656 23440.3046875 150.05844116210938 28003.310546875 156.07696533203125 244131.3125 157.08042907714844 61380.56640625 157.1085205078125 21654.578125 157.91387939453125 23491.486328125 158.0925750732422 211554.1875 159.09597778320312 92179.625 160.1371307373047 21291.662109375 166.0824737548828 16021.5810546875 166.08642578125 717917.125 175.11917114257812 237691.109375 176.1225128173828 109170.8515625 198.1855926513672 23280.662109375 202.80531311035156 23511.724609375 235.22311401367188 25910.990234375 236.1226806640625 23392.46875 242.17543029785156 49319.140625 243.1789093017578 47319.953125 246.18548583984375 987976.4375 262.1806335449219 54254.99609375 265.1745300292969 25809.34765625 271.9870300292969 25496.669921875 274.1710510253906 32966.1171875 274.18048095703125 665143.8125 283.2135009765625 49469.40625 284.2162780761719 102750.3515625 285.2012023925781 75093.328125 290.1751403808594 29374.572265625 301.22381591796875 206236.453125 302.2275390625 441332.3125 313.1554260253906 46543.38671875 337.2633972167969 20826.296875 369.2005920410156 24070.01171875 379.8150939941406 22369.576171875 408.48828125 21403.177734375 421.2763671875 45384.18359375 422.2597961425781 75141.8828125 425.6273498535156 22767.88671875 439.2862854003906 2874852.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV3 PEPMASS=391.25917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)29-20(16-18-22(27)31)25(34)30-21(26(35)36)17-19-23(28)32/h20-21H,2-19H2,1H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=RENVVVBSJZLRKT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV4 SCANS=1606 ADDUCT=[M+H]+ EXACTMASS=512.35739 FORMULA=C26H48N4O6 SPLASH=splash10-001i-9610010000-85d94b7cf6ad294a9224 MS2_EXPLAINED_INTENSITY=0.8413 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 9612.8740234375 57.06988525390625 4337.9970703125 58.985931396484375 2954.260498046875 60.92013931274414 3164.788818359375 71.0855484008789 2865.25390625 74.40338897705078 2906.471435546875 75.30748748779297 2735.66357421875 75.73395538330078 3037.52783203125 77.66743469238281 2823.137451171875 82.60936737060547 2720.8447265625 82.70453643798828 2757.981201171875 83.03079986572266 2536.178466796875 83.0604248046875 39536.84375 84.04444122314453 140164.515625 84.04611206054688 4000.11328125 84.08082580566406 174737.40625 84.08248901367188 4886.63671875 88.86932373046875 3144.976318359375 89.059814453125 5221.2861328125 93.90345001220703 2883.877197265625 94.19266510009766 3337.66650390625 98.86227416992188 2489.76806640625 100.24302673339844 3100.849853515625 101.07110595703125 11499.8427734375 103.06979370117188 2834.544921875 105.06998443603516 16505.375 111.0915298461914 3326.796875 124.78150939941406 3231.013671875 129.06607055664062 4916.56005859375 129.10240173339844 78661.8515625 130.05003356933594 54376.44921875 130.08645629882812 7878.9990234375 133.08616638183594 6036.40380859375 147.0765380859375 62971.2421875 147.0802001953125 4726.95751953125 147.11297607421875 9507.349609375 151.25357055664062 3064.037841796875 161.96054077148438 2879.1640625 169.12374877929688 2733.038330078125 178.3701934814453 2679.1494140625 199.0181121826172 3204.665283203125 214.0194854736328 2570.7490234375 215.23219299316406 2756.441162109375 238.9899139404297 3060.95751953125 239.66346740722656 3000.923828125 242.24407958984375 2776.095458984375 252.96319580078125 2969.66552734375 256.26385498046875 27348.974609375 257.12451171875 3400.9072265625 258.1092529296875 4508.123046875 266.15057373046875 2731.60400390625 367.2959289550781 16893.859375 367.3323669433594 21072.298828125 411.3662414550781 3163.310302734375 420.82421875 3044.646728515625 513.4006958007812 24319.072265625 513.4376220703125 18919.412109375 514.3860473632812 5428.3583984375 517.2521362304688 3123.33642578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV5 PEPMASS=495.354157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Gln-Gln (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)29-20(16-18-22(27)31)25(34)30-21(26(35)36)17-19-23(28)32/h20-21H,2-19H2,1H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=RENVVVBSJZLRKT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV5 SCANS=1856 ADDUCT=[M-H2O+H]+ EXACTMASS=512.35739 FORMULA=C26H48N4O6 SPLASH=splash10-03di-3902200000-1fa0ac5ffe24c9f1bb3c MS2_EXPLAINED_INTENSITY=0.6515 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.6651725769043 2846.173583984375 55.020904541015625 2809.162841796875 56.0495719909668 4312.48388671875 56.248985290527344 2578.674560546875 56.33101272583008 2553.16162109375 56.71452713012695 2691.427978515625 57.069942474365234 3622.464599609375 58.34602355957031 2583.65380859375 59.165435791015625 3110.36865234375 61.80982971191406 2635.34521484375 63.06913375854492 3106.713623046875 63.631710052490234 3319.6064453125 68.44290161132812 3123.205322265625 74.0600814819336 8813.556640625 77.17022705078125 2662.286376953125 79.63081359863281 2550.932861328125 83.06040954589844 12706.828125 89.0596694946289 4452.6962890625 91.77926635742188 3181.956787109375 93.04480743408203 4930.7314453125 95.06043243408203 11375.59765625 105.06985473632812 14545.1494140625 106.4920654296875 2904.26611328125 110.07139587402344 143806.765625 111.06846618652344 7578.45703125 111.07479858398438 35170.23046875 132.29745483398438 2757.118896484375 134.21937561035156 2778.1845703125 148.0205535888672 2868.255126953125 156.07688903808594 36573.73046875 157.07418823242188 2831.67578125 157.08029174804688 7387.9580078125 168.46380615234375 3197.413818359375 194.27430725097656 2813.595703125 196.3643798828125 2930.7421875 271.15423583984375 5698.09375 300.5433349609375 3252.804931640625 303.7437438964844 2850.279296875 325.1758728027344 2949.937744140625 348.3013916015625 5356.54150390625 349.30438232421875 19343.671875 376.2951965332031 2679.104736328125 377.2996826171875 29029.306640625 383.7156677246094 3259.052978515625 395.3106689453125 3818.216064453125 434.3205871582031 3381.3974609375 478.3472595214844 26630.498046875 490.7368469238281 3256.53564453125 496.35809326171875 31952.423828125 496.3833923339844 4612.88232421875 516.3929443359375 2952.866455078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV6 PEPMASS=548.405763 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-27(17-15-16-23-32)30(37)34-28(31(38)39)24-25-19-21-26(35)22-20-25/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=CKHCMRMUMMQHIY-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV6 SCANS=1636 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-003r-8901010000-3c1ad6e7e8e645a4d478 MS2_EXPLAINED_INTENSITY=0.8548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.93412399291992 4357.49853515625 68.84800720214844 3166.8173828125 69.06987762451172 3000.389892578125 73.03716278076172 2855.161376953125 77.51451110839844 3705.185546875 81.99866485595703 2861.458251953125 82.25647735595703 2850.869384765625 83.30005645751953 2824.76123046875 84.080810546875 383167.65625 87.13972473144531 3111.03564453125 91.05423736572266 17507.859375 96.633056640625 2689.16552734375 99.99310302734375 2761.22998046875 101.10724639892578 4223.021484375 110.07145690917969 7379.390625 111.09180450439453 9532.63671875 112.0758056640625 8041.1259765625 119.04931640625 14553.8212890625 129.1023712158203 267207.125 130.08636474609375 13206.2998046875 136.07579040527344 68441.5234375 137.4829864501953 3209.30810546875 137.70407104492188 3253.320068359375 140.38345336914062 3293.782470703125 147.11297607421875 29588.67578125 152.51170349121094 3099.413818359375 152.85809326171875 3117.72314453125 153.74172973632812 2883.477294921875 173.45127868652344 2787.778564453125 174.44039916992188 3266.021484375 181.44158935546875 3251.697509765625 183.01145935058594 3305.09814453125 243.4879913330078 2923.45458984375 249.5751953125 3036.3701171875 263.0122985839844 3061.674560546875 349.3216247558594 10731.1240234375 367.33203125 78408.40625 428.1722106933594 3059.042724609375 468.97125244140625 3264.837890625 530.3955688476562 6583.54052734375 548.2969970703125 2996.8740234375 548.406005859375 86594.2890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV7 PEPMASS=519.378993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV7 SCANS=2755 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-000i-2901000000-f56922d130c8efab619a MS2_EXPLAINED_INTENSITY=0.8784 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.376922607421875 2979.176513671875 59.141029357910156 2782.02490234375 70.988525390625 3172.135498046875 72.08079528808594 26561.02734375 72.08182525634766 2649.897216796875 74.75204467773438 3443.95068359375 77.11532592773438 2771.737060546875 79.03044128417969 2654.276611328125 79.06951904296875 2945.594970703125 79.23369598388672 2668.307373046875 88.03936767578125 8286.9453125 88.4004135131836 3313.094970703125 91.05429077148438 64189.76171875 100.78221130371094 2602.328369140625 103.05429077148438 4701.58349609375 118.06520080566406 3359.32958984375 118.08642578125 14889.193359375 119.04928588867188 37330.41796875 120.08096313476562 20614.091796875 129.92691040039062 2966.04931640625 136.07225036621094 6334.9189453125 136.07582092285156 300204.78125 137.7181854248047 2651.885009765625 166.08636474609375 12927.4755859375 168.2794189453125 3036.3515625 227.38795471191406 3200.351318359375 279.6769714355469 2849.72119140625 280.0453186035156 3023.65087890625 290.3991394042969 3239.7763671875 291.64056396484375 2616.395751953125 321.549560546875 3240.5322265625 323.2513732910156 2808.700927734375 336.8267517089844 3450.623046875 338.9481506347656 2721.763916015625 352.68939208984375 2906.589111328125 374.3058166503906 32035.9921875 391.63067626953125 3017.1943359375 400.4361572265625 2971.11279296875 402.3005676269531 13468.4296875 403.17510986328125 2895.860107421875 413.09503173828125 2966.088623046875 425.049560546875 2952.25830078125 518.9011840820312 3264.763916015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV8 PEPMASS=519.379141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV8 SCANS=2818 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-00di-9401000000-c1b78607d22c4c9ea9f2 MS2_EXPLAINED_INTENSITY=0.8454 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 10507.3427734375 56.90078353881836 2973.651611328125 66.97551727294922 3128.527587890625 67.63917541503906 2919.855224609375 72.08080291748047 166386.203125 81.35784149169922 3007.937255859375 91.05430603027344 11685.2236328125 96.41983032226562 3006.331787109375 107.34686279296875 2919.41552734375 111.69404602050781 2753.187255859375 119.04930877685547 8771.7802734375 120.08075714111328 6163.73779296875 123.04451751708984 3572.751953125 127.24945068359375 2724.779541015625 136.07582092285156 38723.1328125 161.39120483398438 2764.8984375 165.05474853515625 5124.109375 174.23953247070312 3169.808837890625 182.08145141601562 16543.990234375 219.70907592773438 2862.292236328125 261.51824951171875 3020.43359375 262.8482666015625 3052.766357421875 263.46173095703125 2838.2314453125 310.31060791015625 13635.7568359375 311.4768981933594 2939.375 338.3056335449219 7610.06689453125 380.38189697265625 3046.81591796875 405.3603210449219 2951.275634765625 508.5265808105469 3060.60205078125 529.2081909179688 3149.492919921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVV9 PEPMASS=372.260081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O4/c1-3-4-5-6-7-10-14(23)21-12(2)15(24)22-13(16(25)26)9-8-11-20-17(18)19/h12-13H,3-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=CWALKTCOYBTAQG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVV9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVV9 SCANS=721 ADDUCT=[M+H]+ EXACTMASS=371.25325 FORMULA=C17H33N5O4 SPLASH=splash10-00di-5609000000-ea4ff8c5dfbf625b7174 MS2_EXPLAINED_INTENSITY=0.6099 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.02177810668945 118630.53125 50.443668365478516 129360.3046875 52.96488571166992 123716.859375 53.51590347290039 109928.59375 54.25680923461914 143378.65625 54.36691665649414 115465.421875 55.05427169799805 220302.84375 56.099098205566406 123292.5625 56.930885314941406 131759.59375 57.069950103759766 4182980.0 57.74386978149414 112754.3046875 60.055694580078125 2647642.75 67.05428314208984 300131.65625 70.06520080566406 18602226.0 71.04922485351562 1092204.0 71.43197631835938 112364.3828125 72.04449462890625 142947.734375 72.08084869384766 2275273.75 73.13394165039062 126079.0625 75.4328842163086 122216.734375 81.40489959716797 129588.375 82.12052154541016 127056.2265625 84.08080291748047 146870.640625 85.07611083984375 323416.34375 86.7418441772461 125169.0859375 88.07576751708984 344979.0 90.05498504638672 491495.0625 95.06048583984375 1907305.25 97.07611846923828 1054382.75 97.42244720458984 147889.03125 98.06011962890625 679401.125 99.05545043945312 172138.328125 103.44749450683594 127105.4609375 109.10136413574219 413261.21875 112.08702087402344 6223062.0 112.0895004272461 264442.40625 113.0711441040039 710089.5 114.0663070678711 822231.875 114.10265350341797 1484495.375 115.08670806884766 3149875.25 116.07074737548828 3411731.0 124.07577514648438 197787.8125 127.11188507080078 605180.5625 130.08633422851562 194875.984375 130.09762573242188 1989473.625 133.09732055664062 199864.765625 133.6478729248047 134126.28125 137.56117248535156 124401.859375 138.1028594970703 140784.703125 138.49386596679688 112433.109375 140.08204650878906 290900.3125 141.0661163330078 161960.078125 141.10235595703125 349692.6875 142.08615112304688 147966.765625 143.8062744140625 144683.21875 144.13839721679688 2535084.25 146.18247985839844 134056.296875 157.1085968017578 213868.703125 158.08828735351562 177172.765625 158.09254455566406 4872118.5 158.0967559814453 174627.671875 160.9041748046875 120854.2890625 163.8295135498047 135190.921875 170.08119201660156 355884.03125 170.15420532226562 518989.75 175.11422729492188 163660.4375 175.11912536621094 6553321.5 184.10838317871094 143580.484375 186.12376403808594 516618.96875 187.10789489746094 653502.75 190.7958526611328 120581.7578125 196.84169006347656 132928.46875 198.1490020751953 540242.5625 198.96128845214844 139558.96875 217.96734619140625 155277.375 223.1806640625 251067.8125 224.1642303466797 156731.046875 229.1298065185547 985679.25 238.1914520263672 413617.1875 241.19126892089844 289145.21875 242.17515563964844 828448.125 243.7487335205078 130449.6015625 266.1867370605469 882443.125 279.04217529296875 134742.484375 283.2129821777344 1092310.0 284.19696044921875 510372.1875 301.21514892578125 95793.6875 301.2236022949219 5600762.5 313.21209716796875 361161.65625 354.2493896484375 301487.0 355.2342529296875 257372.4375 372.2607421875 49473936.0 374.4538879394531 137472.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVA PEPMASS=353.217898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Ala-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-15(22)20-12(2)16(23)21-14(17(24)25)9-13-10-18-11-19-13/h10-12,14H,3-9H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,14-/m0/s1 INCHIAUX=CLEKGJVCTSILIW-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVA SCANS=738 ADDUCT=[M+H]+ EXACTMASS=352.21106 FORMULA=C17H28N4O4 SPLASH=splash10-03di-1931000000-75300c62bee471d7c72c MS2_EXPLAINED_INTENSITY=0.9032 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.45884323120117 41688.09375 52.83244323730469 46790.62109375 56.04951095581055 55384.8203125 57.06993865966797 1287719.75 58.89064407348633 38243.5625 61.403324127197266 39523.48046875 63.317901611328125 39718.95703125 67.0543212890625 61526.3515625 68.04954528808594 89186.6328125 69.11105346679688 36066.578125 70.02877044677734 47425.640625 74.21302795410156 46539.57421875 77.11022186279297 39275.52734375 81.04479217529297 129769.8671875 82.05264282226562 63346.74609375 83.06043243408203 1607663.25 91.05470275878906 44178.65625 93.04479217529297 1367566.0 93.04663848876953 58721.25390625 95.06043243408203 1134285.625 97.77484893798828 41370.56640625 109.10128784179688 47645.65234375 110.06639862060547 191446.515625 110.07135009765625 30629564.0 110.076416015625 207392.421875 110.10272979736328 39585.9453125 111.05535888671875 97884.1484375 111.68328857421875 48184.421875 111.98145294189453 43315.4609375 117.13684844970703 38312.23046875 121.03971099853516 69191.8125 125.71469116210938 39271.2265625 127.11187744140625 206763.109375 131.84918212890625 40410.43359375 136.03953552246094 56312.515625 136.0870361328125 182246.046875 138.06631469726562 83679.796875 138.1821746826172 37454.01953125 155.51234436035156 41549.390625 155.75473022460938 39035.75390625 156.07691955566406 247199.828125 181.1086883544922 221661.0625 209.10369873046875 291035.5625 227.11395263671875 895714.8125 227.31634521484375 92256.7890625 236.17581176757812 5088277.0 264.1707763671875 7743657.5 282.18115234375 250694.53125 287.6560363769531 37235.34375 307.0400390625 44822.08203125 335.2077941894531 590362.1875 353.21844482421875 4177478.25 366.63812255859375 46131.34375 372.13330078125 44054.16015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVB PEPMASS=329.242959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H32N2O4/c1-5-7-8-9-10-11-14(20)18-13(4)16(21)19-15(17(22)23)12(3)6-2/h12-13,15H,5-11H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=HRQMHMTXBRTSCN-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVB SCANS=859 ADDUCT=[M+H]+ EXACTMASS=328.23621 FORMULA=C17H32N2O4 SPLASH=splash10-000i-9030000000-4c5cba9e25a44a347309 MS2_EXPLAINED_INTENSITY=0.967 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.424598693847656 12691.28515625 52.48182678222656 12794.3896484375 52.821502685546875 12517.0361328125 54.62686538696289 14061.5751953125 57.06897735595703 16419.72265625 57.069923400878906 570205.75 58.52603530883789 13445.052734375 64.24903869628906 14132.8466796875 67.05426025390625 24365.791015625 69.06990814208984 246503.578125 70.37151336669922 13589.609375 75.93028259277344 12937.2578125 86.09297180175781 56988.8671875 86.09645080566406 8681930.0 86.09983825683594 54310.95703125 86.10189056396484 20791.73046875 86.5278549194336 14588.2099609375 90.05498504638672 41682.19140625 91.036865234375 14840.095703125 103.3912124633789 14239.888671875 109.10125732421875 40830.66796875 119.98471069335938 12751.7900390625 125.47850036621094 11747.71484375 127.1118392944336 122932.046875 133.30303955078125 12903.0732421875 186.3188018798828 12692.28125 203.1388397216797 30362.828125 212.20091247558594 2205772.75 240.19581604003906 1801927.5 240.20401000976562 15067.462890625 251.3594512939453 13064.5615234375 263.3840026855469 12857.5966796875 280.2586975097656 13207.5673828125 293.8763122558594 12282.5859375 298.1935729980469 13645.2177734375 336.1147766113281 13290.326171875 337.23321533203125 12698.326171875 340.6477355957031 13671.1669921875 351.9533996582031 14895.5205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVC PEPMASS=344.253972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Ala-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVC SCANS=722 ADDUCT=[M+H]+ EXACTMASS=343.24711 FORMULA=C17H33N3O4 SPLASH=splash10-003r-9721000000-b5298f8d75447e16f498 MS2_EXPLAINED_INTENSITY=0.9081 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.00444793701172 79863.734375 51.70640563964844 66828.9140625 52.27827072143555 74266.7109375 52.97126388549805 93273.984375 55.054264068603516 89299.2578125 56.04953384399414 396727.6875 56.81064224243164 68541.046875 57.069942474365234 3384029.25 57.55705261230469 68382.9453125 61.459327697753906 69421.9765625 62.2135124206543 73448.8125 65.97657775878906 77070.5546875 67.0542984008789 606590.0 69.06993865966797 522534.03125 70.065185546875 253303.28125 75.2494125366211 72581.4453125 77.02500915527344 85720.171875 79.92121887207031 75644.4140625 81.44835662841797 70004.28125 81.94194793701172 87829.03125 83.0604248046875 1568887.5 84.04293060302734 141699.140625 84.04447174072266 2169635.25 84.0808334350586 35424912.0 84.08419036865234 272443.1875 85.06478118896484 113674.8203125 90.05500793457031 382251.5625 97.36203002929688 74896.4140625 101.07100677490234 318929.90625 101.10746765136719 622489.875 102.09160614013672 91550.390625 109.10121154785156 210115.734375 111.0917739868164 553754.875 112.07576751708984 604746.625 119.80738830566406 76987.140625 126.1277847290039 236029.9375 127.11190795898438 321005.6875 129.0658721923828 121675.3984375 129.10232543945312 32828346.0 129.10848999023438 173919.296875 130.0499725341797 458024.25 130.0863494873047 315925.0625 130.10601806640625 114711.65625 144.13475036621094 115099.375 144.13839721679688 2203929.25 147.1129608154297 376059.4375 155.08154296875 112160.421875 155.1180419921875 184345.0 163.2988739013672 74093.78125 184.0967559814453 113745.59375 189.7326202392578 90815.3828125 191.7324981689453 92145.4375 200.10321044921875 112293.4296875 201.08673095703125 182370.515625 201.12332153320312 250998.953125 210.18515014648438 340450.3125 218.1500244140625 501563.15625 227.1754608154297 324539.71875 237.1962890625 1538368.75 255.17050170898438 1608722.125 255.2068328857422 7965110.5 267.600830078125 93264.3515625 273.21746826171875 713659.125 279.0992431640625 85621.484375 308.23309326171875 112092.1640625 320.8960876464844 80922.6484375 322.23822021484375 83919.78125 326.2442321777344 483940.53125 327.2278137207031 186369.265625 344.25457763671875 7402318.5 355.8797607421875 69804.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVD PEPMASS=363.227203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Ala-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-3-4-5-6-10-13-18(23)21-15(2)19(24)22-17(20(25)26)14-16-11-8-7-9-12-16/h7-9,11-12,15,17H,3-6,10,13-14H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,17-/m0/s1 INCHIAUX=IKGYJIXYHZLPOB-RDJZCZTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVD SCANS=858 ADDUCT=[M+H]+ EXACTMASS=362.22056 FORMULA=C20H30N2O4 SPLASH=splash10-00di-0910000000-1cbed3808fbf1874490f MS2_EXPLAINED_INTENSITY=0.9631 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.36085891723633 9334.5380859375 50.45270538330078 10117.2763671875 57.069923400878906 330057.65625 59.08305740356445 10914.470703125 61.885955810546875 10540.265625 67.05426025390625 21290.919921875 72.79368591308594 8912.9990234375 77.03913116455078 13358.3466796875 88.18352508544922 11763.6962890625 90.0550537109375 56240.0078125 91.05435943603516 25075.11328125 93.06987762451172 92777.015625 103.05426788330078 244922.53125 108.95207214355469 9277.4443359375 109.10120391845703 16060.5244140625 120.07511901855469 55297.23046875 120.07648468017578 29408.990234375 120.08082580566406 7884833.0 120.0853500366211 45080.359375 120.08643341064453 53106.63671875 121.08399200439453 10466.9541015625 124.16659545898438 9712.44140625 127.11186218261719 13687.19921875 141.87615966796875 8748.1904296875 151.87644958496094 10425.0439453125 168.14755249023438 10790.9326171875 169.50070190429688 9629.9921875 170.21287536621094 9338.033203125 191.11851501464844 13201.826171875 191.79074096679688 10554.8955078125 210.201416015625 9780.2451171875 224.5679931640625 10118.8583984375 230.7672576904297 8145.080078125 237.1232147216797 43034.71484375 238.52420043945312 9200.298828125 242.30238342285156 9483.0986328125 246.18528747558594 1062657.625 274.1802062988281 677963.375 290.7352600097656 9520.865234375 370.3841857910156 12514.373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVE PEPMASS=415.265656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Asn (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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416.2863464355469 109780.0234375 416.31378173828125 3661005.5 417.253662109375 24079.3828125 418.6019592285156 20091.548828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVG PEPMASS=430.265502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N5O6/c1-2-3-4-5-6-9-15(25)23-13(8-7-12-22-19(20)21)17(28)24-14(18(29)30)10-11-16(26)27/h13-14H,2-12H2,1H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,20,21,22)/t13-,14-/m0/s1 INCHIAUX=VGQOIFRQYRERMK-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVG SCANS=711 ADDUCT=[M+H]+ EXACTMASS=429.25873 FORMULA=C19H35N5O6 SPLASH=splash10-001i-7610900000-ffe4b2c31e39793390b3 MS2_EXPLAINED_INTENSITY=0.6262 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.244869232177734 140005.265625 52.55253982543945 121656.8125 52.90605545043945 144550.453125 54.194725036621094 139106.078125 56.0495491027832 398579.4375 57.06996536254883 3892975.75 59.67064666748047 151661.4375 60.05569839477539 2544677.0 65.77857208251953 157422.890625 67.05426025390625 390629.0 68.04957580566406 146093.453125 70.06261444091797 222763.3125 70.0652084350586 20549954.0 71.04803466796875 222541.3125 71.0491943359375 1272953.875 71.068603515625 223512.765625 72.08085632324219 1844483.5 74.02373504638672 157581.609375 74.59398651123047 118670.3203125 75.17443084716797 125910.78125 83.06048583984375 530071.0 84.04324340820312 123096.53125 84.04448699951172 8999835.0 85.02850341796875 362281.6875 85.04779052734375 311488.875 85.07608032226562 312514.34375 87.23612976074219 134565.046875 88.0758285522461 450494.0 91.90541076660156 135722.921875 95.06049346923828 2092431.0 97.07615661621094 1218851.0 98.0602035522461 536955.875 99.0440444946289 143795.84375 99.73225402832031 120820.875 101.0710678100586 170906.703125 101.24199676513672 140452.484375 101.70832061767578 127674.09375 102.05506896972656 6602846.0 109.10135650634766 398572.84375 112.08704376220703 6099488.5 113.0710220336914 982428.3125 114.10271453857422 1687917.875 115.08412170410156 195996.390625 115.08673095703125 3992081.0 116.07073974609375 3867461.75 119.653564453125 128599.3515625 124.56747436523438 149117.46875 126.12788391113281 168059.625 127.11190795898438 587294.125 130.050048828125 607506.75 130.09765625 1672462.25 140.08206176757812 478950.9375 142.52476501464844 139640.203125 144.13845825195312 2695387.5 145.1416778564453 266058.53125 148.0606689453125 484511.375 150.97767639160156 128184.7890625 154.06143188476562 469257.53125 158.08836364746094 160872.46875 158.0925750732422 4003161.75 165.7924041748047 128140.9296875 166.49798583984375 143503.84375 173.80722045898438 136983.8125 174.27671813964844 149197.65625 175.11911010742188 5356802.0 175.621337890625 135175.609375 176.12245178222656 370147.3125 183.6202850341797 137259.15625 199.10789489746094 139412.125 206.0928955078125 198603.421875 222.72634887695312 136249.421875 223.18032836914062 165102.9375 224.10313415527344 220541.109375 227.1029815673828 458761.78125 230.1800994873047 128378.2265625 238.19174194335938 463224.53125 241.1293182373047 142363.03125 241.19117736816406 516658.6875 242.17515563964844 993433.5625 244.12918090820312 259779.1875 252.02249145507812 185678.59375 252.09808349609375 173645.484375 256.1546936035156 624282.8125 266.1866760253906 707301.0625 269.12451171875 251167.9375 270.1086730957031 287824.21875 283.2129821777344 1440162.375 284.1974182128906 547961.625 287.1352233886719 954389.1875 288.1285400390625 138362.703125 301.2236328125 4367629.0 346.172119140625 139503.09375 393.0821838378906 156240.6875 412.2561340332031 385605.40625 413.240478515625 143641.578125 430.2290954589844 322656.5 430.25115966796875 635491.625 430.266357421875 49456036.0 430.28497314453125 4345646.0 430.31842041015625 224400.59375 431.2715148925781 206111.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVH PEPMASS=429.281281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)21-12(8-7-10-19-16(17)18)15(25)20-11-14(23)24/h12H,2-11H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=TVINIBVSFMNMRD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVI SCANS=707 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4i-6809000000-6fbdf2c9685080dc38db MS2_EXPLAINED_INTENSITY=0.621 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069950103759766 1530358.75 57.874290466308594 27686.4296875 58.065185546875 31208.013671875 58.08659362792969 25559.6171875 60.05569839477539 773151.3125 60.056705474853516 30266.4609375 67.05426788330078 136516.90625 68.04955291748047 41296.171875 70.06520080566406 4359450.5 71.04920196533203 196919.046875 72.05569458007812 27563.14453125 72.08085632324219 329071.875 72.1613998413086 28051.64453125 72.24658203125 27847.984375 72.29578399658203 25113.630859375 73.06481170654297 32326.62890625 75.0553970336914 72883.1328125 79.47716522216797 24807.171875 84.04450225830078 68931.8671875 84.08085632324219 475754.34375 85.03966522216797 26984.951171875 85.07609558105469 49996.69140625 85.0786361694336 24583.431640625 86.0964584350586 43586.8359375 88.07579040527344 90792.5078125 89.22980499267578 26805.25390625 95.06051635742188 125308.9140625 97.07613372802734 136649.3125 98.06014251708984 29152.12890625 98.09654998779297 70163.7578125 99.01891326904297 33887.83984375 100.05064392089844 518880.25 103.3183822631836 27413.056640625 109.10128784179688 132284.9375 112.0870361328125 803692.75 113.07109832763672 113338.390625 114.10263061523438 151987.53125 115.08672332763672 573890.25 116.0686264038086 22618.86328125 116.07072448730469 1468224.375 116.07337951660156 52619.67578125 119.94552612304688 24470.21875 127.08682250976562 77857.4296875 127.11189270019531 737680.5 129.1023712158203 558254.75 130.09759521484375 400283.25 133.097412109375 45127.203125 140.08209228515625 58582.78125 141.06614685058594 33163.3984375 143.0814971923828 49733.328125 143.11802673339844 65852.0546875 144.06607055664062 32792.859375 152.08189392089844 40426.60546875 154.09756469726562 37042.2109375 155.08163452148438 78780.265625 156.13844299316406 199406.796875 157.10850524902344 40589.5078125 158.0882568359375 56790.8984375 158.09254455566406 1717568.625 158.09681701660156 43892.12890625 161.0922393798828 70069.9921875 172.10833740234375 90440.234375 173.09214782714844 242993.625 175.1141815185547 61356.8046875 175.1190948486328 1546848.875 175.1240997314453 41844.81640625 184.13336181640625 309654.3125 195.29238891601562 25248.046875 197.1033477783203 68546.96875 198.08740234375 102219.0234375 198.1490936279297 35865.26953125 215.114013671875 135843.625 232.140869140625 60016.328125 237.08433532714844 30553.013671875 237.19627380371094 37528.42578125 255.2070770263672 67343.4375 298.2128601074219 40768.3359375 323.20819091796875 27068.908203125 337.21282958984375 29403.154296875 340.23455810546875 48335.37109375 341.0303955078125 26303.556640625 341.2190246582031 74839.53125 351.32135009765625 25256.060546875 358.2073059082031 284793.90625 358.2140197753906 47091.83984375 358.24505615234375 11027731.0 358.2690124511719 173106.703125 363.121826171875 24356.759765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVJ PEPMASS=402.259354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 0) [M+H-2H2O]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVJ SCANS=716 ADDUCT=[M+H-2H2O]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-0fai-9730300000-6f35b8db0336964662a3 MS2_EXPLAINED_INTENSITY=0.8291 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 1427604.125 57.069950103759766 3972984.75 58.065250396728516 125944.453125 58.101505279541016 119934.8984375 60.05570602416992 949495.375 60.12172317504883 131789.453125 66.6410903930664 128753.625 66.72977447509766 114991.5 67.0542984008789 740352.875 69.06999206542969 358327.21875 70.06519317626953 5235686.0 71.04925537109375 298950.5 72.08082580566406 813253.375 73.68287658691406 134300.0 74.06012725830078 6185518.0 75.08014678955078 131852.15625 81.7215805053711 122254.6796875 82.06523132324219 161252.609375 83.06047058105469 3558162.25 84.04448699951172 6703936.0 84.08087158203125 31510660.0 84.08413696289062 190709.71875 85.02847290039062 218328.8125 86.04762268066406 134994.6875 86.82113647460938 124828.171875 88.07579803466797 314674.4375 94.48416900634766 133893.265625 95.93339538574219 150742.71875 100.05062103271484 160438.21875 101.07105255126953 566666.9375 101.10745239257812 666794.875 102.05506134033203 564072.4375 102.09158325195312 144520.3125 109.10130310058594 303614.59375 111.09175109863281 646622.6875 112.07585144042969 751645.1875 112.0870590209961 805272.9375 112.0891342163086 137145.109375 113.071044921875 285970.84375 113.64323425292969 140555.546875 114.10269927978516 323205.625 115.08674621582031 538955.375 116.07075500488281 1560043.625 126.1279525756836 285525.46875 127.11188507080078 646141.8125 129.06597900390625 338895.6875 129.1023712158203 29956700.0 129.10557556152344 363182.3125 130.050048828125 1260870.125 130.08639526367188 207499.109375 130.09764099121094 516266.4375 133.09725952148438 162912.84375 144.13841247558594 4957598.5 147.1129608154297 277096.78125 148.0606689453125 787503.75 158.09255981445312 1669703.0 162.9274139404297 131633.375 171.44064331054688 124905.0859375 174.9871368408203 135379.125 175.11912536621094 2552055.0 182.15414428710938 149266.796875 198.08761596679688 163219.46875 200.16458129882812 418650.21875 210.14894104003906 428515.78125 210.18545532226562 210063.015625 213.13470458984375 234088.078125 227.17562866210938 1121179.125 228.15931701660156 431511.34375 237.1962127685547 1647584.375 241.08206176757812 307230.15625 252.53411865234375 131128.140625 255.17051696777344 5166866.0 255.1791534423828 144993.078125 255.1981964111328 263459.46875 255.20692443847656 9568271.0 255.21334838867188 136116.453125 258.1088562011719 232733.765625 258.1451416015625 144579.6875 258.1561584472656 148708.84375 259.0927734375 451065.9375 273.2173767089844 505457.1875 275.3643798828125 118471.0703125 276.155517578125 386867.09375 291.3162841796875 118035.2265625 334.69378662109375 114175.1015625 340.2344055175781 298871.25 356.25372314453125 193902.5625 358.24517822265625 125935.90625 359.9150390625 135414.125 366.23809814453125 215320.9375 367.23431396484375 197829.484375 384.24908447265625 538917.4375 384.261474609375 339538.125 402.10302734375 159449.53125 402.2591247558594 5372887.5 402.271240234375 16742506.0 402.29833984375 522490.4375 407.75592041015625 129060.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVK PEPMASS=414.306775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N5O4/c1-4-6-7-8-9-12-16(26)24-15(11-10-13-23-20(21)22)18(27)25-17(19(28)29)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t14-,15-,17-/m0/s1 INCHIAUX=KIEZGSRPZODZRE-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVK SCANS=771 ADDUCT=[M+H]+ EXACTMASS=413.3002 FORMULA=C20H39N5O4 SPLASH=splash10-03dr-9300700000-916bb4f9cbf862c30b38 MS2_EXPLAINED_INTENSITY=0.6227 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06996154785156 4180812.5 57.34181213378906 289043.71875 59.267147064208984 314529.53125 60.05569839477539 7168717.5 60.056602478027344 585631.125 63.76297378540039 286713.84375 67.05432891845703 397297.78125 69.06993103027344 4319307.5 70.06519317626953 21986562.0 70.06647491455078 403876.90625 71.0491714477539 412982.15625 72.08084869384766 3007482.5 77.73975372314453 267259.8125 79.97066497802734 309467.53125 81.34800720214844 311817.28125 84.71222686767578 361805.21875 86.09474182128906 399282.375 86.09651947021484 79474880.0 86.09992218017578 411359.15625 90.53751373291016 274243.53125 95.06049346923828 440374.6875 97.07616424560547 932365.125 98.06023406982422 391517.71875 112.08706665039062 2886763.25 113.07108306884766 740873.6875 114.10272216796875 2257492.25 115.08667755126953 1765580.5 116.07074737548828 7841976.5 121.85318756103516 257089.40625 127.1120376586914 493410.4375 130.09765625 4442475.5 133.09730529785156 364349.21875 134.3685760498047 275781.4375 136.0531768798828 274787.4375 137.96075439453125 308420.1875 137.96656799316406 246195.796875 139.35983276367188 246551.875 156.11331176757812 1367405.0 157.10858154296875 357346.5625 158.09259033203125 4911404.0 175.11416625976562 473333.125 175.11911010742188 16909442.0 185.10350036621094 485475.46875 203.80152893066406 272723.15625 212.2010955810547 3184369.0 239.21206665039062 340502.3125 240.19589233398438 2626649.25 253.16629028320312 439817.90625 262.99322509765625 259356.734375 272.99310302734375 277501.78125 273.79644775390625 291468.59375 279.6955261230469 326230.40625 292.2878723144531 299808.5625 302.2293701171875 311997.15625 316.2906799316406 255392.609375 337.16204833984375 292589.53125 357.8016662597656 309965.625 372.2854309082031 326104.78125 374.9124755859375 305796.4375 396.29736328125 650404.125 412.1352844238281 312781.46875 414.27142333984375 741991.6875 414.3077087402344 98009832.0 432.5844421386719 323463.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVL PEPMASS=448.29107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C8_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H32N2O6/c1-4-5-6-7-8-9-14(21)19-13(10-11-15(22)23)17(24)20-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=ZDPMHFQALVSZFE-BBRMVZONSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVY SCANS=784 ADDUCT=[M+H]+ EXACTMASS=372.22604 FORMULA=C18H32N2O6 SPLASH=splash10-00di-9412000000-07b124b391d0a11e416b MS2_EXPLAINED_INTENSITY=0.7832 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.319210052490234 17811.53125 55.05428695678711 433703.4375 56.049560546875 24057.458984375 56.657752990722656 17588.583984375 57.05739212036133 18404.123046875 57.069942474365234 645045.375 58.073280334472656 36602.83984375 59.049259185791016 26265.8203125 59.3519287109375 17330.453125 60.05567169189453 165940.15625 60.99347686767578 17328.548828125 65.03141784667969 16100.9423828125 67.05424499511719 69185.4375 68.04955291748047 18397.87890625 68.56211853027344 15921.6015625 70.065185546875 1127870.375 70.64984130859375 15842.109375 71.04914855957031 58730.34375 71.062255859375 18311.095703125 71.06735229492188 26651.634765625 71.06851959228516 297111.09375 71.07141876220703 18114.82421875 71.55240631103516 15954.720703125 72.05256652832031 18043.27734375 72.07588958740234 21210.24609375 72.07817840576172 57190.83984375 72.08081817626953 7975410.5 73.0162353515625 16410.51171875 73.08413696289062 34611.2109375 76.77873229980469 16283.5126953125 77.59786224365234 17553.994140625 83.25994873046875 19456.02734375 84.04444122314453 629102.6875 84.08084106445312 41095.74609375 85.02845001220703 18217.810546875 85.20384979248047 17578.123046875 87.09173583984375 17890.953125 88.07576751708984 26471.1953125 90.0550537109375 27350.09375 94.10578918457031 15595.04296875 94.66280364990234 15955.556640625 95.06047821044922 78749.2109375 96.063720703125 39212.78515625 97.07611846923828 58812.40625 102.05501556396484 259988.296875 109.1012954711914 31697.701171875 112.0870361328125 255482.171875 113.08392333984375 21966.984375 113.09033203125 63566.03125 114.0663070678711 30125.060546875 114.10269165039062 48232.60546875 115.0866928100586 144988.734375 115.10598754882812 19912.70703125 116.07070922851562 141798.796875 116.09005737304688 33376.234375 117.073974609375 92452.28125 120.43961334228516 19716.49609375 121.81288146972656 21348.140625 124.07581329345703 27150.013671875 127.11188507080078 95800.8828125 129.10240173339844 28480.390625 130.04994201660156 317702.25 130.05271911621094 26448.453125 130.09759521484375 91551.328125 131.1009063720703 38881.96875 133.89793395996094 18591.216796875 140.08230590820312 28762.978515625 140.3732147216797 17511.498046875 144.1382293701172 43562.83203125 144.4482879638672 15782.0224609375 145.14183044433594 46105.5859375 148.06053161621094 1551004.25 154.0194854736328 19247.853515625 156.39202880859375 16265.2275390625 158.092529296875 179063.453125 159.09580993652344 87184.0625 175.1190643310547 265149.03125 176.12246704101562 76871.4453125 187.10791015625 17007.48046875 196.16946411132812 23415.912109375 197.17259216308594 16549.73828125 198.18528747558594 1339005.125 199.1522979736328 28861.56640625 224.16482543945312 19033.130859375 226.17416381835938 23311.544921875 226.18020629882812 1447530.0 227.3126220703125 22199.560546875 229.1179656982422 18822.54296875 229.12974548339844 21663.037109375 231.47158813476562 17305.845703125 243.1785430908203 28605.61328125 261.0414123535156 15995.5361328125 267.18975830078125 43766.62890625 284.2166748046875 48302.93359375 285.201171875 26839.11328125 286.7605285644531 16552.32421875 301.22357177734375 43286.82421875 302.2273254394531 196005.59375 356.2376403808594 31077.130859375 373.26434326171875 2443147.5 390.8852844238281 16460.2421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVVZ PEPMASS=513.389404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVVZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVVZ SCANS=3863 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-000t-4901000000-0f0c1877659cd5d7b53b MS2_EXPLAINED_INTENSITY=0.9536 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.19071960449219 3135.374755859375 56.04951095581055 24508.201171875 57.069915771484375 26795.8046875 61.43513107299805 3108.71044921875 62.41731643676758 3283.248291015625 66.66695404052734 3310.46240234375 67.05421447753906 13041.265625 71.08556365966797 25418.755859375 73.02833557128906 4168.90771484375 78.80197143554688 2980.835205078125 81.06988525390625 11559.740234375 82.06510925292969 4696.7724609375 83.08555603027344 6529.30859375 83.2665023803711 4312.8916015625 84.04438781738281 604519.9375 84.04772186279297 4490.00244140625 84.08084106445312 16998.767578125 85.02838897705078 14351.359375 85.1011734008789 11232.599609375 89.05966186523438 4370.90283203125 93.70836639404297 3496.493896484375 95.08558654785156 11715.716796875 97.10104370117188 4126.6640625 100.26902770996094 3399.377685546875 102.05500030517578 255145.921875 103.63981628417969 3522.1630859375 103.68092346191406 3314.552978515625 105.06993103027344 9401.8955078125 106.71502685546875 3593.79931640625 109.10137939453125 3829.82568359375 114.7276382446289 3174.3525390625 119.38411712646484 3338.250732421875 121.04767608642578 3117.406494140625 128.6247100830078 3126.71337890625 129.10231018066406 4078.39794921875 130.04994201660156 262138.71875 130.05323791503906 6288.32568359375 131.03392028808594 5250.37646484375 140.89480590820312 3825.373046875 146.27651977539062 3478.158447265625 147.07635498046875 7442.8623046875 147.113037109375 3305.398193359375 148.06045532226562 1104600.125 148.06802368164062 4200.6142578125 149.06387329101562 4606.3408203125 163.0413360595703 3667.589111328125 166.77357482910156 3030.1396484375 173.09219360351562 8689.63671875 176.0492706298828 3647.832763671875 178.18960571289062 3212.8896484375 184.06033325195312 8002.02880859375 201.08670043945312 15333.7197265625 204.6385955810547 3641.260986328125 219.0976104736328 47802.85546875 288.79937744140625 3331.38623046875 295.2998352050781 3351.834716796875 322.1566467285156 3774.1455078125 338.341796875 42392.65234375 349.47552490234375 3488.94970703125 366.3367004394531 210507.578125 367.3400573730469 8130.9775390625 370.1321716308594 3381.6240234375 397.04937744140625 3571.14990234375 429.8453063964844 3517.212646484375 439.63079833984375 3324.228515625 513.3717041015625 23350.0390625 513.4450073242188 10400.2685546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW0 PEPMASS=513.389465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW0 SCANS=3912 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-0f89-9700110000-fca961cf52cd699f0761 MS2_EXPLAINED_INTENSITY=0.9217 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 4415.599609375 56.04952621459961 80059.1015625 57.0414924621582 6429.83544921875 57.06990432739258 24311.08203125 61.01070785522461 10787.8427734375 67.05427551269531 14911.828125 69.06991577148438 7325.87353515625 70.42061614990234 3175.291748046875 71.08558654785156 26348.015625 81.06991577148438 16362.849609375 83.08561706542969 4193.93896484375 84.04440307617188 935892.5 84.04735565185547 4741.9501953125 84.047607421875 3470.370849609375 84.080810546875 14443.1943359375 85.02840423583984 26695.50390625 85.0477294921875 5115.74755859375 85.10118865966797 9772.552734375 88.03934478759766 6062.04296875 88.59590911865234 3196.1025390625 89.05972290039062 5722.06884765625 89.29444122314453 3503.001953125 90.05500793457031 45741.61328125 93.17852783203125 3258.23193359375 95.08560180664062 14471.626953125 96.04421997070312 3040.230712890625 98.09646606445312 6517.16064453125 102.05501556396484 750840.125 102.4664306640625 3059.848388671875 105.06986999511719 8581.474609375 110.06022644042969 3022.933837890625 116.07072448730469 36810.5859375 126.05501556396484 4221.14208984375 130.04998779296875 56245.08984375 135.84202575683594 3241.85595703125 144.06565856933594 8054.00439453125 148.06053161621094 161689.59375 148.06439208984375 4553.41015625 155.08164978027344 5976.16357421875 157.06053161621094 3262.02734375 161.09202575683594 10435.77734375 162.07618713378906 68775.6015625 162.09556579589844 5447.49560546875 172.9807891845703 3624.16064453125 173.09225463867188 6377.30810546875 201.08712768554688 22177.39453125 215.18405151367188 3585.2998046875 219.09780883789062 13865.6806640625 241.86758422851562 3842.400634765625 334.8465881347656 3254.958984375 336.3265686035156 19584.0546875 338.3416442871094 4830.4140625 352.3210754394531 11739.86328125 366.3365478515625 38631.53515625 367.3399658203125 4466.51025390625 370.22833251953125 3199.814697265625 396.3475036621094 32656.99609375 419.3638916015625 5907.51708984375 424.34222412109375 149966.296875 424.3608093261719 5766.177734375 502.70855712890625 3410.995849609375 513.3721313476562 133642.484375 513.4463500976562 4242.5302734375 514.375732421875 6214.3095703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW1 PEPMASS=570.426331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H55N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(38)36-27(2)33(39)37-31(34(40)41)25-28-26-35-30-23-21-20-22-29(28)30/h20-23,26-27,31,35H,3-19,24-25H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)/t27-,31-/m0/s1 INCHIAUX=NVYXCIWTKNLRGW-DHIFEGFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW1 SCANS=4273 ADDUCT=[M+H]+ EXACTMASS=569.41926 FORMULA=C34H55N3O4 SPLASH=splash10-0a59-0900100000-1af64fa0aa79cbcd89ff MS2_EXPLAINED_INTENSITY=0.8887 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.331504821777344 2993.1484375 64.7636489868164 3584.8232421875 66.51555633544922 3156.763916015625 67.05431365966797 3441.273681640625 70.06517028808594 14362.994140625 71.08557891845703 6175.578125 72.08087921142578 4305.83935546875 72.88489532470703 2941.006103515625 81.06980895996094 5090.07763671875 83.0855712890625 3841.546630859375 84.04443359375 10094.162109375 84.0807876586914 51544.03125 84.56271362304688 3169.905029296875 88.11204528808594 10426.556640625 88.11474609375 3293.928955078125 95.0855941772461 3152.605712890625 101.56126403808594 2930.480224609375 102.05503845214844 4636.46728515625 102.12770080566406 6692.17724609375 102.35028076171875 2925.167724609375 103.81078338623047 2891.228759765625 104.82537841796875 2855.98095703125 107.57056427001953 2849.229248046875 115.0543441772461 20364.7109375 117.05743408203125 16438.8359375 118.06533813476562 21028.37890625 118.30428314208984 2852.198486328125 128.03204345703125 5757.72265625 129.10235595703125 22762.90234375 130.05032348632812 3691.2998046875 130.06524658203125 95354.078125 131.27133178710938 2878.843017578125 132.08091735839844 203586.796875 136.11276245117188 3241.841796875 142.06517028808594 45489.3046875 143.07305908203125 3946.4365234375 144.08090209960938 21619.640625 146.06016540527344 34339.68359375 147.07656860351562 3705.91259765625 147.1129913330078 4907.70703125 149.3124542236328 2947.976318359375 149.9579620361328 3077.21484375 150.8594207763672 2931.110595703125 159.09176635742188 522500.1875 160.07582092285156 19295.40625 163.0292205810547 3397.29541015625 163.1227569580078 3426.5341796875 169.0760498046875 25525.99609375 170.06007385253906 47837.9140625 186.70703125 2888.46044921875 187.0867156982422 66557.5234375 188.07078552246094 49306.03515625 193.15379333496094 3431.822021484375 205.09715270996094 18598.384765625 222.79368591308594 3089.308837890625 229.80662536621094 3191.919189453125 236.90789794921875 3411.397216796875 257.5305480957031 3109.86572265625 276.1344909667969 4924.50439453125 343.18450927734375 3131.49169921875 352.32086181640625 6074.86474609375 423.39471435546875 4335.146484375 435.3733215332031 3951.912841796875 441.8839416503906 3217.640380859375 446.07196044921875 3426.631103515625 453.38421630859375 175793.359375 463.36865234375 8578.77734375 481.3789367675781 69598.859375 570.3955688476562 71593.4140625 570.4600830078125 31761.712890625 570.4855346679688 5455.1767578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW2 PEPMASS=600.451662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Met (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(21-20-24-34-31(32)33)29(38)36-27(30(39)40)23-25-41-2/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=QZKFWLSIPIXBKK-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW2 SCANS=3736 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-8501119000-dbde0925854412681390 MS2_EXPLAINED_INTENSITY=0.5992 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.865604400634766 7825.505859375 64.0152359008789 8201.6630859375 64.24076843261719 8358.97265625 66.82852935791016 119758.6796875 67.05424499511719 28597.537109375 68.04949951171875 29697.669921875 69.06990814208984 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528.3900756835938 15550.8037109375 584.4298706054688 12441.634765625 600.4514770507812 16150.865234375 601.3925170898438 15679.6845703125 601.454833984375 3048220.25 601.5208129882812 19557.58984375 602.4522705078125 69026.7265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW3 PEPMASS=485.358429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h22H,2-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1 INCHIAUX=DMMUNJNHHUDXBD-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW3 SCANS=3668 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9100000000-e42ec939973ffa6eeb48 MS2_EXPLAINED_INTENSITY=0.9367 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 9098.380859375 56.04946517944336 3933.05126953125 56.37224197387695 2804.556396484375 57.032203674316406 2802.970458984375 57.06990432739258 32793.296875 60.71580505371094 2758.42919921875 65.36039733886719 3192.60595703125 67.01258087158203 2962.203369140625 67.05426025390625 14907.1865234375 69.0699234008789 4580.81591796875 69.79058837890625 2820.403564453125 70.02877044677734 56230.09765625 70.5668716430664 3035.045166015625 71.08552551269531 20567.263671875 71.6938247680664 3032.195068359375 74.023681640625 10052.4033203125 74.06008911132812 4038.708984375 76.03935241699219 24598.927734375 77.02992248535156 2771.81982421875 79.75284576416016 2821.876708984375 81.06990051269531 17874.576171875 83.0855484008789 7890.20458984375 85.0396728515625 22730.939453125 85.10118103027344 10138.7783203125 88.03931427001953 706621.4375 88.0428237915039 3625.5654296875 95.08553314208984 19485.083984375 97.10115051269531 6202.11328125 99.0552978515625 3538.248046875 107.35425567626953 2652.0048828125 109.10127258300781 6346.67724609375 110.02374267578125 75857.15625 112.8694076538086 2851.313232421875 113.03456115722656 3815.620849609375 116.03428649902344 4294.87890625 121.28153228759766 2710.167236328125 123.11708068847656 3359.013427734375 127.0503158569336 7240.40234375 131.045166015625 13696.0478515625 134.04486083984375 21595.5546875 145.0606689453125 4579.13525390625 156.02931213378906 11831.1982421875 170.64364624023438 3568.941162109375 173.0557403564453 27624.3828125 173.13601684570312 2998.1748046875 180.4404754638672 2884.608154296875 191.06629943847656 22154.486328125 202.60601806640625 3212.943603515625 208.11534118652344 3049.02099609375 227.3896026611328 3836.335205078125 249.05003356933594 3721.123046875 295.2994079589844 13943.1044921875 324.3263244628906 12211.80078125 338.3327331542969 3848.23583984375 352.3207702636719 13655.4599609375 382.3318176269531 7226.390625 392.77191162109375 2750.888671875 410.3265075683594 76643.8828125 420.3473205566406 3550.263916015625 421.3414306640625 5069.8486328125 441.9723815917969 3525.927490234375 485.38616943359375 18204.775390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW4 PEPMASS=529.403137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Ile (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(32)30-25(23-36)28(33)31-27(29(34)35)24(3)5-2/h24-25,27,36H,4-23H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=NJLDSJXQHLNUAR-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW4 SCANS=4543 ADDUCT=[M+H]+ EXACTMASS=528.39608 FORMULA=C29H56N2O4S SPLASH=splash10-004i-9202000000-6ddd7ee20deb72917c67 MS2_EXPLAINED_INTENSITY=0.9462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.968414306640625 2980.969970703125 57.069908142089844 25527.93359375 57.103694915771484 3641.73779296875 57.82929992675781 3166.5869140625 58.995052337646484 80018.0078125 62.09306716918945 3477.428466796875 67.0543212890625 5746.63037109375 67.10896301269531 2862.56591796875 67.27278137207031 2823.8740234375 69.06993865966797 16233.7685546875 69.69355010986328 3210.791748046875 71.08552551269531 17677.71875 72.08079528808594 12341.0263671875 73.33952331542969 3057.586181640625 74.0600814819336 24803.884765625 75.0633544921875 7390.8154296875 76.02156829833984 426941.53125 76.03932189941406 4979.70849609375 77.00579833984375 3073.611572265625 77.70635986328125 2841.4873046875 77.8626937866211 2943.0498046875 79.76055908203125 2837.54931640625 81.06990814208984 10557.681640625 83.08558654785156 7914.40673828125 85.10115814208984 6426.478515625 86.09645080566406 210099.296875 86.98992919921875 10923.701171875 87.0997543334961 8651.9423828125 89.05978393554688 6730.9072265625 93.68526458740234 3051.8701171875 95.08560180664062 11595.8076171875 105.06989288330078 17266.517578125 109.1013412475586 5393.24755859375 116.01654815673828 8077.71337890625 124.428466796875 3350.03076171875 132.084228515625 33352.953125 132.10203552246094 93167.4296875 132.10528564453125 3551.6435546875 144.01145935058594 4656.54345703125 144.0841522216797 4576.63330078125 161.06332397460938 2850.97998046875 162.0220489501953 9534.662109375 164.07456970214844 4409.0126953125 172.07928466796875 7904.93408203125 179.04881286621094 7363.01025390625 189.10604858398438 5663.50390625 202.0037384033203 3116.385498046875 235.1116180419922 8663.646484375 327.2025146484375 2963.05419921875 336.5945739746094 3913.57177734375 352.30377197265625 6685.2841796875 370.3140869140625 43698.015625 370.35882568359375 3216.97216796875 380.3890075683594 7984.546875 398.308837890625 190870.859375 426.3769836425781 12580.5966796875 442.9809875488281 3149.11669921875 450.9883117675781 2837.45556640625 454.372314453125 3682.058837890625 455.33050537109375 3804.41064453125 511.3935241699219 4665.95654296875 511.43963623046875 3718.7412109375 529.4000244140625 4897.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW5 PEPMASS=529.403137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Ile (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(32)30-25(23-36)28(33)31-27(29(34)35)24(3)5-2/h24-25,27,36H,4-23H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=NJLDSJXQHLNUAR-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW5 SCANS=4658 ADDUCT=[M+H]+ EXACTMASS=528.39608 FORMULA=C29H56N2O4S SPLASH=splash10-005i-9300000000-f7ddc058da30436a49e9 MS2_EXPLAINED_INTENSITY=0.9324 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.463287353515625 2781.62744140625 57.06990432739258 17526.90234375 57.9872932434082 4288.54248046875 58.99504852294922 76944.0078125 60.044403076171875 4434.04296875 61.20090866088867 2942.219970703125 65.53736114501953 2982.385009765625 67.05428314208984 4737.2626953125 69.06996154785156 20316.931640625 70.06517791748047 5376.8466796875 71.0855712890625 15457.22265625 71.58935546875 3127.828369140625 73.88992309570312 3033.75341796875 74.06012725830078 17693.572265625 76.02156829833984 464251.6875 81.06986236572266 9243.14453125 83.08556365966797 5673.9287109375 84.04428100585938 3950.500244140625 85.10111999511719 5355.4208984375 85.9372329711914 2871.702392578125 86.0964584350586 401345.46875 91.43048095703125 2838.66455078125 94.0464096069336 2927.66455078125 95.08553314208984 7437.560546875 97.1014175415039 3620.748046875 98.83394622802734 3380.7646484375 99.09388732910156 3198.10107421875 99.29818725585938 3013.11962890625 102.12776947021484 7232.98681640625 105.06998443603516 15547.474609375 109.10126495361328 4725.17626953125 111.2712631225586 2685.16064453125 112.24467468261719 2948.970458984375 119.58056640625 2917.74560546875 127.02374267578125 2926.363037109375 127.43521881103516 3243.8134765625 129.56541442871094 3229.453125 132.10203552246094 267929.15625 132.1053466796875 7600.4140625 133.08607482910156 3543.262939453125 144.08432006835938 7252.6875 144.10302734375 3076.24365234375 144.15548706054688 3080.226318359375 147.12083435058594 3537.09326171875 148.060791015625 4097.5361328125 164.65040588378906 2862.27880859375 171.2902069091797 3153.373046875 172.07920837402344 12984.53125 189.10585021972656 14860.037109375 235.11134338378906 11080.1552734375 238.78489685058594 2871.037109375 260.7922668457031 2782.498046875 264.6005859375 2674.036865234375 272.4343566894531 3775.89111328125 295.2997741699219 4549.73681640625 370.31378173828125 33761.80859375 398.308837890625 36185.9296875 489.6989440917969 2892.270263671875 511.3949890136719 4119.12060546875 511.4358825683594 3822.827392578125 529.399658203125 4106.451171875 529.4559326171875 3264.633056640625 548.9371948242188 3500.5185546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW6 PEPMASS=627.447693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)39-31(24-25-33(37)41)35(43)40-32(36(44)45)26-28-27-38-30-22-20-19-21-29(28)30/h19-22,27,31-32,38H,2-18,23-26H2,1H3,(H2,37,41)(H,39,42)(H,40,43)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=JODLDFNQTLIMEX-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW6 SCANS=3963 ADDUCT=[M+H]+ EXACTMASS=626.44072 FORMULA=C36H58N4O5 SPLASH=splash10-053r-2900000000-4de7666399ed5a1dc5ec MS2_EXPLAINED_INTENSITY=0.9344 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.96793365478516 2985.359619140625 67.05429077148438 5605.8740234375 69.06999206542969 4027.8935546875 71.08568572998047 3779.97314453125 71.8043441772461 2956.90185546875 72.03242492675781 3039.9921875 74.2265853881836 3032.0185546875 81.06998443603516 5443.62158203125 83.41167449951172 2939.921630859375 84.04266357421875 5351.7666015625 84.04302978515625 2106.03076171875 84.0444107055664 241676.84375 84.08079528808594 25514.26953125 85.0284423828125 5775.4765625 86.09646606445312 46241.94140625 88.11211395263672 17580.1640625 89.0597915649414 3529.58251953125 89.11543273925781 3735.63818359375 89.89704132080078 3373.62109375 98.98860168457031 2987.11572265625 100.44783782958984 3098.435302734375 101.07093811035156 17397.388671875 102.05503845214844 10438.078125 104.0530014038086 13574.0654296875 105.07012176513672 6049.12939453125 107.43781280517578 3209.454833984375 115.05439758300781 18228.412109375 117.05754089355469 13562.359375 118.0652847290039 10907.974609375 124.43750762939453 3179.103515625 126.8286361694336 3891.3359375 129.1023712158203 12198.7080078125 130.0500030517578 233601.515625 130.05320739746094 5977.77099609375 130.06527709960938 76384.78125 132.0808868408203 139437.0625 142.0652313232422 34164.546875 144.08059692382812 7400.8603515625 146.06021118164062 12358.1201171875 147.04751586914062 4644.92236328125 147.07650756835938 335069.8125 147.11279296875 4735.10595703125 158.08360290527344 2988.263427734375 159.09176635742188 355906.0625 160.07582092285156 18919.35546875 164.07412719726562 31483.474609375 169.0762176513672 20776.814453125 170.06015014648438 44021.5078125 174.2966766357422 3005.072265625 186.64739990234375 2758.3740234375 187.08676147460938 25224.857421875 188.07066345214844 13482.697265625 195.091796875 3521.296875 227.39366149902344 3566.505615234375 344.08990478515625 3282.03857421875 352.32122802734375 4545.4443359375 389.47503662109375 3236.492919921875 435.3731689453125 8767.66796875 439.6659240722656 3505.923095703125 453.384033203125 53010.83984375 481.37921142578125 34893.390625 523.4493408203125 3245.57177734375 627.42919921875 8670.8671875 627.486328125 4738.888671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW7 PEPMASS=612.473411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)40-35(29(3)5-2)36(42)39-33(37(43)44)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,42)(H,40,41)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=KAVXQXAYFFLIOL-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW7 SCANS=4652 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-1900200000-1f338d586dd5775db05b MS2_EXPLAINED_INTENSITY=0.8725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0541763305664 3345.78125 67.60743713378906 3507.458251953125 69.06990814208984 9283.2353515625 69.77501678466797 3241.673583984375 71.4437255859375 3051.046875 72.08075714111328 10498.814453125 74.023681640625 3512.806396484375 75.61206817626953 2993.737060546875 81.06989288330078 5029.064453125 85.10118103027344 5639.06201171875 86.096435546875 136997.484375 87.09978485107422 10690.50390625 87.3973159790039 3108.826416015625 88.11211395263672 22745.47265625 89.11541748046875 10006.279296875 91.05431365966797 3251.07421875 95.0855484008789 6847.93701171875 105.0700454711914 4744.13720703125 110.07132720947266 7573.7119140625 113.78517150878906 3116.5068359375 115.05431365966797 29763.28515625 116.05770111083984 8315.9296875 116.13301849365234 3853.706298828125 117.05741119384766 29791.4921875 118.06074523925781 5954.41552734375 118.06526947021484 24460.755859375 119.06844329833984 3416.034912109375 126.06645965576172 3404.608642578125 130.06520080566406 115994.7421875 131.0685577392578 32432.43359375 132.08087158203125 268613.0 132.10186767578125 9532.400390625 133.03158569335938 4634.4599609375 133.07798767089844 3793.399169921875 133.08419799804688 83889.3984375 142.06517028808594 54408.28515625 143.0685577392578 16940.009765625 143.07272338867188 5922.62890625 144.07684326171875 3715.16943359375 144.080810546875 23789.47265625 145.08421325683594 11357.822265625 146.06011962890625 26460.154296875 147.0634765625 9756.0966796875 150.05836486816406 10721.1953125 156.07681274414062 7759.5654296875 158.08401489257812 8770.4072265625 159.09169006347656 613329.4375 159.10023498535156 4392.68505859375 160.0758819580078 33951.50390625 160.08895874023438 15635.33984375 160.0950164794922 237689.546875 160.09933471679688 6295.7421875 161.07907104492188 9851.919921875 169.0759735107422 34069.3046875 170.06011962890625 36187.84765625 170.07949829101562 13908.3896484375 171.0633087158203 19824.265625 178.642822265625 3513.458740234375 187.0865936279297 75132.3046875 188.07070922851562 40841.484375 188.0899200439453 30611.802734375 189.07406616210938 13768.4169921875 202.08627319335938 8843.1982421875 203.09010314941406 4911.1142578125 205.09701538085938 7552.41357421875 207.11268615722656 5773.259765625 219.11302185058594 4254.2763671875 220.43922424316406 3061.78369140625 221.4000244140625 3295.777099609375 229.40130615234375 3263.6591796875 279.11151123046875 3138.606689453125 288.27691650390625 3077.087890625 311.8045654296875 3137.348876953125 313.17144775390625 3490.283935546875 352.3214416503906 4835.27099609375 353.3244323730469 4389.375 380.388916015625 11751.8671875 408.3836975097656 9614.5478515625 436.3767395019531 14645.6669921875 437.36187744140625 5914.443359375 453.3837890625 53075.6015625 454.3873291015625 222429.75 459.572021484375 3203.885009765625 464.3708801269531 4480.02490234375 479.6304016113281 3538.471435546875 481.3787536621094 30490.228515625 482.3822326660156 128675.203125 510.45135498046875 4394.4658203125 514.1708984375 3122.192626953125 613.4008178710938 9518.2890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW8 PEPMASS=563.404907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW8 SCANS=3806 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-03di-3900210000-4508d6e78fb29011b2e0 MS2_EXPLAINED_INTENSITY=0.475 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.88472366333008 11483.55859375 60.04441452026367 239185.296875 62.606056213378906 44012.359375 68.04951477050781 37315.40625 69.04476165771484 11250.228515625 70.06511688232422 29909.310546875 71.08558654785156 10809.34375 71.74457550048828 10126.5888671875 71.92410278320312 9008.1591796875 74.03177642822266 10354.6650390625 79.88898468017578 10145.552734375 81.04470825195312 68947.15625 81.06985473632812 18796.091796875 81.32584381103516 10609.8525390625 82.05252075195312 29251.537109375 83.06037902832031 744372.25 85.10108184814453 12283.2265625 86.09637451171875 23416.236328125 89.05972290039062 11272.802734375 91.05423736572266 107158.984375 92.56983947753906 10871.2841796875 93.04473876953125 473117.65625 95.04914855957031 29959.40234375 95.05857849121094 18100.4375 95.0604019165039 220453.703125 95.08557891845703 16417.853515625 110.06652069091797 10975.9794921875 110.06703186035156 21617.732421875 110.0712890625 4382336.0 110.07624053955078 13098.3544921875 111.05535888671875 13270.90234375 115.03446960449219 10054.2783203125 119.04918670654297 87402.703125 121.03978729248047 10742.8896484375 123.04410552978516 111069.3515625 126.55142211914062 9667.609375 133.08599853515625 11478.1416015625 133.52264404296875 10630.8818359375 136.0757598876953 282711.125 138.0667724609375 14509.9169921875 147.04408264160156 21467.09765625 153.16392517089844 10368.392578125 156.07681274414062 53278.33984375 158.78402709960938 10354.1669921875 160.07569885253906 15447.578125 165.0546112060547 108527.53125 173.87718200683594 11444.7802734375 178.13389587402344 55911.30078125 182.08123779296875 300601.15625 182.24044799804688 8857.646484375 183.28866577148438 11248.40625 197.0431671142578 9484.962890625 212.78244018554688 11341.2421875 223.10800170898438 18113.490234375 223.1553192138672 32511.466796875 246.97039794921875 9685.2353515625 251.10302734375 14618.8193359375 251.150634765625 23401.232421875 269.1138000488281 13458.3046875 269.1610107421875 143143.21875 334.0098571777344 11054.734375 336.32598876953125 10690.0751953125 340.9519348144531 10062.8125 354.3373107910156 11684.10546875 364.3215026855469 9977.212890625 382.3320617675781 29083.791015625 388.3681335449219 15529.73828125 404.3636474609375 582001.5 432.3584289550781 995731.0 432.3778381347656 13048.560546875 450.3688049316406 80347.265625 531.4539184570312 10911.9287109375 532.6111450195312 9827.28515625 545.39501953125 27893.46875 545.442626953125 91949.3125 560.861083984375 12665.599609375 563.453125 958599.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVW9 PEPMASS=563.405064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVW9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVW9 SCANS=3675 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-000i-2900010000-2e1510695bfd5a77a717 MS2_EXPLAINED_INTENSITY=0.9436 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04444885253906 24769.544921875 60.599609375 10899.201171875 67.05438995361328 4257.580078125 68.68817901611328 4106.75830078125 70.0288314819336 7015.2451171875 70.98841094970703 4272.955078125 71.0855484008789 4585.10009765625 71.92955017089844 3786.70703125 74.69290924072266 4030.786865234375 80.96029663085938 3735.84423828125 81.13245391845703 4056.43701171875 84.06502532958984 3640.12890625 84.53861999511719 4297.41552734375 88.03933715820312 7431.6904296875 88.59459686279297 3914.8515625 89.95059204101562 3717.511474609375 90.11166381835938 4108.23095703125 91.05423736572266 352336.125 91.05690002441406 5532.841796875 95.08561706542969 5083.81640625 96.62381744384766 3987.006103515625 105.8266830444336 3715.28271484375 106.04983520507812 21521.755859375 107.04920196533203 16428.40234375 109.03287506103516 4710.30712890625 109.06481170654297 6414.9521484375 109.76853942871094 4737.02880859375 116.0343246459961 10635.4736328125 116.52762603759766 3771.2568359375 117.05763244628906 4391.97705078125 118.06523895263672 18546.31640625 119.04924011230469 218597.0625 123.04414367675781 13635.064453125 125.99230194091797 3782.343017578125 132.21026611328125 3915.909912109375 136.06903076171875 6529.2578125 136.0697479248047 6547.51220703125 136.07574462890625 1309814.75 137.0792236328125 4478.06201171875 147.04400634765625 4057.695556640625 150.52383422851562 3795.37548828125 154.68167114257812 4470.857421875 155.18130493164062 4318.2080078125 160.07571411132812 9155.3740234375 162.0550537109375 7715.095703125 162.72645568847656 3883.5634765625 165.05462646484375 7806.646484375 171.15074157714844 4638.34619140625 182.08131408691406 8911.1669921875 183.04429626464844 3493.41943359375 188.0705108642578 7664.669921875 220.52252197265625 4418.7646484375 234.076416015625 8777.517578125 251.10263061523438 43422.3984375 252.7078399658203 4047.69482421875 269.1132507324219 10517.6025390625 336.3260498046875 8257.625 352.32110595703125 4076.03271484375 392.74835205078125 3771.374755859375 425.996337890625 5242.564453125 430.36810302734375 114488.90625 458.3631896972656 37912.953125 463.9275207519531 4332.82177734375 520.2969970703125 4558.56787109375 545.3948974609375 201758.1875 564.396484375 7439.21435546875 579.4630737304688 3885.91015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWA PEPMASS=600.439941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C35H57N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(40)38-33(27(2)39)34(41)37-31(35(42)43)25-28-26-36-30-23-21-20-22-29(28)30/h20-23,26-27,31,33,36,39H,3-19,24-25H2,1-2H3,(H,37,41)(H,38,40)(H,42,43)/t27-,31+,33+/m1/s1 INCHIAUX=UGOPFWUMNRIQSO-MSIZFFOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWA SCANS=4308 ADDUCT=[M+H]+ EXACTMASS=599.42982 FORMULA=C35H57N3O5 SPLASH=splash10-001a-9500100000-da738f0b4fc84fdd7af7 MS2_EXPLAINED_INTENSITY=0.8604 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.59665298461914 10611.142578125 65.2560043334961 12542.673828125 69.06990051269531 56087.40625 70.06513977050781 37230.59765625 71.08555603027344 21419.720703125 72.08084106445312 33922.37109375 75.73043060302734 11033.638671875 76.02155303955078 265535.25 84.04439544677734 619040.875 84.0460205078125 20208.984375 84.0808334350586 65640.8828125 85.02851104736328 11011.2236328125 86.096435546875 1263002.75 88.03932189941406 18070.4375 88.1120834350586 164251.234375 99.52699279785156 10615.55078125 101.071044921875 53973.98828125 102.05504608154297 71615.734375 105.26073455810547 10318.4189453125 120.2296371459961 11015.65234375 129.10232543945312 26478.396484375 130.0499725341797 475383.875 132.0843048095703 30520.033203125 132.10223388671875 13296.052734375 142.20773315429688 11350.1181640625 142.9214324951172 10397.599609375 144.0354461669922 11949.2666015625 146.53897094726562 11199.5048828125 147.0764923095703 613386.75 147.08030700683594 23396.7421875 148.06048583984375 306011.53125 155.5276336669922 12472.599609375 205.0974884033203 17963.123046875 207.90103149414062 10618.740234375 220.29896545410156 12524.65625 264.194580078125 11827.2529296875 288.4464416503906 13105.427734375 289.61474609375 12668.8515625 329.17083740234375 10151.1982421875 370.3141174316406 18083.30078125 380.3887023925781 181192.71875 398.3088073730469 46144.921875 408.3835754394531 279249.125 410.326171875 19274.93359375 424.36114501953125 17987.30078125 472.7355651855469 11019.171875 600.4348754882812 35332.15234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWB PEPMASS=527.405151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Asp (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h23-24,27H,4-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=GSNMKOVETQWLPH-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWB SCANS=4142 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-00ri-9300000000-dd5ab79e3e746458316f MS2_EXPLAINED_INTENSITY=0.899 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 40745.10546875 57.05729675292969 8534.3212890625 57.069908142089844 70128.703125 57.614383697509766 8796.7138671875 57.98357009887695 10256.859375 58.06516647338867 25379.89453125 58.59877395629883 23718.251953125 61.01066207885742 37619.4296875 67.05426788330078 37039.50390625 69.07001495361328 12031.845703125 70.02877807617188 176309.0625 70.06526184082031 11107.4951171875 71.08552551269531 57292.07421875 72.08080291748047 1640226.625 81.06988525390625 37200.9296875 82.06514739990234 26750.306640625 83.08564758300781 22979.984375 84.04438781738281 105413.2578125 85.03968811035156 12422.1298828125 85.10118103027344 21915.29296875 87.05533599853516 21595.66796875 88.03931427001953 2144956.0 89.44417572021484 9289.6806640625 94.06515502929688 18075.0546875 95.08556365966797 44540.33203125 96.08078002929688 17973.0625 97.10123443603516 10486.478515625 98.02374267578125 26061.171875 99.09174346923828 34275.6328125 102.0550308227539 50760.41796875 104.05286407470703 12309.927734375 104.08807373046875 8804.787109375 109.10118103027344 19288.9765625 110.02374267578125 27444.794921875 111.11691284179688 12543.58203125 111.62090301513672 9004.5625 112.79994201660156 9278.1484375 114.76509094238281 11673.943359375 116.07081604003906 20663.107421875 117.1831283569336 10543.326171875 118.08636474609375 1106965.75 120.79947662353516 9328.5556640625 124.07569885253906 13943.2646484375 127.08667755126953 65975.3046875 128.07077026367188 9849.7275390625 133.0319061279297 24750.591796875 137.08697509765625 13575.98046875 141.10240173339844 20415.513671875 142.0863037109375 38475.30078125 152.0706329345703 77578.0078125 160.77102661132812 8620.2734375 164.88340759277344 8091.01416015625 169.09710693359375 19027.595703125 173.09214782714844 24664.08203125 176.07406616210938 15528.1904296875 187.1077423095703 76040.3515625 198.07640075683594 12934.44921875 215.10255432128906 25486.421875 233.11329650878906 59732.9609375 257.2301940917969 10738.7421875 269.7689208984375 8912.44140625 293.9811096191406 9386.98828125 321.2277526855469 9314.607421875 337.72454833984375 9754.517578125 350.3418884277344 33464.79296875 382.33160400390625 38138.80859375 410.3265686035156 306351.78125 439.9653625488281 10821.4208984375 440.0958557128906 9187.4345703125 463.38995361328125 23630.638671875 527.3878173828125 470422.4375 528.392333984375 14435.232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWC PEPMASS=399.32134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Ala (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-18(2)21(26)24-19(3)22(27)28/h18-19H,4-17H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=HKGSSUFCODPGHB-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWD SCANS=2457 ADDUCT=[M+H]+ EXACTMASS=398.31446 FORMULA=C22H42N2O4 SPLASH=splash10-03di-5239000000-220a05e1ebcc8205d6b6 MS2_EXPLAINED_INTENSITY=0.7219 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.770652770996094 2639.63818359375 57.06995391845703 21214.986328125 63.96965026855469 2855.43212890625 67.0542984008789 5560.1220703125 71.08565521240234 8204.3173828125 73.86046600341797 2734.544189453125 75.77385711669922 2465.673828125 89.79462432861328 2696.010986328125 90.0550308227539 19824.17578125 91.42357635498047 2606.690673828125 92.33990478515625 2514.309326171875 93.35686492919922 2772.70751953125 93.9471435546875 2861.157958984375 95.55853271484375 2596.5517578125 97.03427124023438 2898.57666015625 100.88286590576172 2725.239990234375 106.64611053466797 2961.751953125 111.49828338623047 2970.20751953125 115.08679962158203 3892.273193359375 119.63923645019531 2961.7724609375 126.72820281982422 3069.1455078125 128.2035369873047 2506.81689453125 130.47364807128906 2956.95068359375 161.09222412109375 7406.91357421875 189.47833251953125 2828.309326171875 199.072998046875 7352.8154296875 212.93997192382812 2945.3759765625 229.90081787109375 2715.86962890625 237.2932891845703 2958.272705078125 239.60035705566406 2750.791015625 255.0621337890625 2556.115478515625 263.24908447265625 2833.27978515625 265.82183837890625 3006.680419921875 271.3904113769531 2642.2451171875 274.0254821777344 3194.74560546875 282.2792663574219 24872.927734375 310.2742614746094 130739.375 346.5982360839844 2963.896728515625 383.5281677246094 2999.218505859375 385.4408874511719 2881.325927734375 399.30859375 9529.59765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWE PEPMASS=484.385261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWE SCANS=1736 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-001i-5400900000-4e49846365699c77b768 MS2_EXPLAINED_INTENSITY=0.5157 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.832183837890625 74685.6953125 53.8205680847168 2129676.75 55.054283142089844 252705.46875 57.06992721557617 1453206.125 57.070804595947266 106578.65625 58.271209716796875 71818.59375 59.075889587402344 81967.9140625 60.05568313598633 1094003.25 63.39397430419922 76295.2734375 67.05422973632812 365762.375 68.04954528808594 116895.2265625 69.0699462890625 232153.953125 70.06517791748047 12681288.0 71.04915618896484 642680.5625 71.05998229980469 76935.859375 71.08557891845703 883952.3125 71.94596862792969 100867.5234375 72.08081817626953 887771.5625 78.46021270751953 78352.2578125 81.06989288330078 452482.4375 83.0855712890625 163858.21875 85.0760498046875 228293.0625 85.10126495361328 429820.5 88.07579803466797 127962.5625 90.13670349121094 85842.875 95.06043243408203 1009617.6875 95.08562469482422 567883.5625 96.0547103881836 75544.0859375 97.0761489868164 785924.4375 98.06016540527344 405003.6875 100.05049896240234 165429.203125 109.10130310058594 200909.765625 112.08696746826172 3729164.75 112.75540924072266 81258.3984375 112.99946594238281 82927.203125 113.07093811035156 224569.890625 114.06632995605469 347573.84375 114.10260772705078 886932.25 115.08668518066406 1800328.875 116.0707015991211 1444212.25 116.07487487792969 89004.4453125 123.116943359375 209413.546875 124.0757827758789 187117.890625 130.0863494873047 1084256.25 130.0976104736328 755945.125 138.10289001464844 92784.3359375 140.0821075439453 110583.3515625 141.10244750976562 105578.0703125 143.3448486328125 84419.921875 157.10841369628906 224880.203125 158.09249877929688 1919606.125 158.0963134765625 140138.65625 160.5580291748047 75465.578125 165.525390625 81344.328125 166.09780883789062 144765.296875 170.08131408691406 109786.875 172.108154296875 1144332.125 175.11903381347656 2105064.75 175.12351989746094 149721.71875 181.61297607421875 88642.0859375 183.12388610839844 85928.5703125 186.12359619140625 388591.8125 187.10769653320312 714644.625 190.14915466308594 90004.7734375 195.01492309570312 80322.0625 205.4248809814453 79987.078125 212.1031036376953 282958.625 212.2090606689453 74670.1875 214.2596435546875 76568.515625 224.25624084472656 74865.7265625 229.1297607421875 523834.84375 239.23707580566406 94226.953125 256.263671875 554319.75 276.3182678222656 84241.390625 310.2744445800781 90246.953125 334.3223571777344 75853.34375 350.3159484863281 184014.609375 353.3162536621094 127203.4140625 354.3006286621094 400106.75 378.3114013671875 115102.265625 395.33856201171875 560346.25 396.3223876953125 119662.2109375 413.3487548828125 1496253.5 466.3736877441406 134443.609375 467.3593444824219 184018.453125 484.3857421875 39411548.0 484.431396484375 232293.234375 507.559326171875 85584.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWF PEPMASS=442.327161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Asn (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWF SCANS=2022 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-000i-9202000000-7a4ad1c75e76f2e0ce32 MS2_EXPLAINED_INTENSITY=0.9663 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.79759979248047 3186.971923828125 55.0543098449707 16978.857421875 57.0699462890625 124424.875 57.93810272216797 3245.25341796875 60.90580368041992 3239.067626953125 62.336830139160156 3680.651123046875 65.96379089355469 3565.03125 67.05429077148438 34933.18359375 69.0699462890625 20833.9140625 70.02880859375 142162.3125 70.03005981445312 4446.94873046875 70.065185546875 25912.537109375 71.0604476928711 13600.5107421875 71.0855941772461 88045.9609375 71.63076782226562 3115.892578125 74.43929290771484 3541.973388671875 75.485595703125 3396.643798828125 81.06995391845703 53415.1875 83.0855941772461 35876.828125 84.12733459472656 3100.3232421875 84.36729431152344 3388.5771484375 85.10125732421875 34805.3203125 87.05195617675781 6230.32470703125 87.05537414550781 1027450.0 88.0394058227539 28658.6875 90.05500793457031 13729.4873046875 90.3389892578125 3305.6943359375 93.06996154785156 3860.352294921875 94.14500427246094 3664.288818359375 95.08563232421875 71383.640625 95.4520263671875 3584.859619140625 96.04447174072266 37658.703125 97.10131072998047 15655.9736328125 98.02374267578125 18792.6171875 99.055419921875 38920.3984375 105.57923126220703 3626.769775390625 109.1012954711914 32387.2109375 112.69548034667969 3610.154052734375 113.0710220336914 73834.9609375 115.05030822753906 37587.48046875 123.05561828613281 4361.04833984375 123.11695861816406 15876.2294921875 124.03943634033203 115501.015625 125.13261413574219 5448.1943359375 127.05033111572266 4851.638671875 137.13250732421875 8114.857421875 141.06597900390625 30981.90625 143.08155822753906 21685.767578125 144.2479705810547 3628.601806640625 145.0608673095703 15421.953125 150.08355712890625 3105.283447265625 151.1481170654297 5198.33544921875 158.09263610839844 13440.990234375 159.07650756835938 5046.68310546875 169.0609588623047 18389.123046875 170.04481506347656 25640.994140625 182.8984375 3220.171142578125 184.05419921875 3399.28515625 186.08740234375 10475.107421875 187.07142639160156 24962.849609375 198.09564208984375 3013.87158203125 204.0980987548828 15799.5361328125 213.462646484375 3011.50244140625 219.21080017089844 5015.95703125 221.22662353515625 7948.111328125 235.80068969726562 3352.13720703125 236.8248748779297 3265.412109375 237.22152709960938 9141.2314453125 239.23709106445312 118244.0390625 239.2448272705078 3728.440673828125 256.2635498046875 20955.080078125 257.2469482421875 3766.15625 283.551513671875 3411.639892578125 290.6308288574219 3399.235107421875 291.5115966796875 3228.095947265625 309.42529296875 3015.852783203125 325.28521728515625 71585.1171875 351.1283874511719 3630.2626953125 353.2800598144531 305607.75 361.28485107421875 6508.88232421875 379.2957458496094 208664.234375 407.29150390625 5427.2939453125 424.3175964355469 8709.798828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWG PEPMASS=443.311188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWG SCANS=1999 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-000t-7910000000-382f59428f45c177465a MS2_EXPLAINED_INTENSITY=0.894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.038063049316406 2829.665771484375 55.05429458618164 4857.67333984375 56.0495491027832 8142.59716796875 56.704246520996094 3115.462890625 57.069923400878906 56006.4453125 62.29381561279297 3159.63037109375 64.58274841308594 3086.8837890625 67.05431365966797 9140.3984375 69.06996154785156 8791.3232421875 70.02871704101562 17799.791015625 71.06046295166016 3625.763427734375 71.08556365966797 31750.16796875 72.08885192871094 3553.744873046875 81.06995391845703 16011.822265625 83.08561706542969 13697.669921875 84.04444885253906 230444.828125 85.02851867675781 6055.18896484375 85.10124969482422 20956.044921875 87.05535888671875 117174.453125 88.03939819335938 3429.693603515625 88.05236053466797 5600.9912109375 88.05729675292969 3561.644775390625 88.05868530273438 16218.408203125 88.90159606933594 3119.9990234375 95.08563995361328 20759.15234375 96.04451751708984 7023.67431640625 97.1012954711914 3567.798583984375 102.0550308227539 111138.75 103.2252426147461 3018.75390625 108.70068359375 3278.798828125 109.10134887695312 7454.35107421875 113.07112121582031 11173.41015625 114.05502319335938 3547.78564453125 114.0743408203125 3516.77197265625 121.89239501953125 3086.110107421875 121.95579528808594 2829.2509765625 121.9796142578125 2744.728759765625 123.11698150634766 5105.458984375 124.0394515991211 15019.8447265625 130.04995727539062 127219.96875 141.0661163330078 13020.853515625 143.0817108154297 3317.85302734375 148.05718994140625 4332.09912109375 148.0605010986328 337512.125 159.07650756835938 8711.4287109375 169.06092834472656 2810.40478515625 170.04486083984375 30739.12109375 171.36297607421875 2944.283935546875 172.1967315673828 2819.38818359375 173.90185546875 3036.54736328125 180.02220153808594 2617.015380859375 187.0714569091797 19727.251953125 203.6939239501953 2648.350830078125 205.08193969726562 32792.4921875 205.9222412109375 3053.4228515625 221.2264404296875 3295.3466796875 239.23715209960938 19051.072265625 240.24050903320312 13237.7919921875 262.04827880859375 2806.7548828125 268.2635192871094 19718.0546875 296.2585144042969 60722.515625 326.2892150878906 8785.1279296875 353.27978515625 3799.931640625 354.2834777832031 32861.12109375 380.2994689941406 24840.57421875 424.2864685058594 3034.513916015625 443.3133850097656 3848.564453125 443.3343200683594 6553.26123046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWH PEPMASS=443.311127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWH SCANS=2124 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-000i-9101000000-2392a221aaddf82dbe88 MS2_EXPLAINED_INTENSITY=0.9245 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.204227447509766 3307.059326171875 52.86539077758789 2561.045166015625 53.148040771484375 2541.3515625 55.05428695678711 3129.04150390625 55.50096893310547 2827.512939453125 57.0699348449707 22168.08984375 59.68106460571289 2593.6455078125 61.88372039794922 3170.900390625 65.16727447509766 2696.375 66.15208435058594 2955.968017578125 67.0543212890625 6075.84716796875 69.06996154785156 6655.81982421875 70.02880096435547 31621.119140625 71.08561706542969 17884.125 81.06996154785156 3966.09033203125 83.08563995361328 3933.3505859375 84.0444564819336 14385.6669921875 85.10122680664062 5382.029296875 87.0553970336914 11587.6689453125 87.34400177001953 3477.9072265625 88.03938293457031 329858.71875 90.0550308227539 46499.765625 95.08567810058594 9593.5751953125 96.09207916259766 2733.736572265625 99.05546569824219 12533.6728515625 102.05503845214844 7517.1865234375 113.07109832763672 4079.529296875 123.86506652832031 3314.23388671875 124.0394515991211 15451.87109375 130.04998779296875 8161.3525390625 147.07656860351562 3741.734375 148.0605010986328 21029.306640625 170.04495239257812 4274.02001953125 176.03294372558594 2808.157470703125 187.07164001464844 4169.5322265625 193.5084686279297 2915.0263671875 205.08224487304688 6531.5107421875 227.31361389160156 3150.916748046875 288.810791015625 3281.24462890625 296.2586975097656 5613.1171875 297.2616882324219 3342.79541015625 326.26898193359375 6786.2705078125 354.2640686035156 58230.171875 354.28363037109375 5081.60791015625 379.2958984375 4498.3544921875 443.33447265625 5449.1630859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWI PEPMASS=457.326752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWI SCANS=2201 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-0f89-8902000000-17fe7ea0c8574a4d776e MS2_EXPLAINED_INTENSITY=0.9739 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.50346374511719 3285.786865234375 55.054290771484375 5028.41455078125 56.049530029296875 64058.71484375 57.06991958618164 31751.76171875 57.73544692993164 2814.11572265625 67.05428314208984 5278.8935546875 69.06991577148438 6032.41845703125 71.08557891845703 21205.76171875 77.00562286376953 2762.605224609375 81.06989288330078 7158.24267578125 81.16047668457031 3272.998046875 82.11226654052734 2853.6484375 83.08563995361328 6222.86669921875 84.04444885253906 781597.75 84.0808334350586 22857.595703125 85.02845764160156 26129.38671875 85.10122680664062 10519.068359375 89.50621795654297 2706.00048828125 90.05502319335938 34739.84375 95.08551788330078 15406.9638671875 96.04449462890625 5890.95068359375 97.10138702392578 3675.141845703125 102.05503845214844 550184.75 109.10122680664062 7520.15478515625 111.30577087402344 2964.8017578125 112.58551025390625 3234.35888671875 114.39717102050781 3031.636962890625 116.0707015991211 72276.6875 117.01504516601562 3352.169677734375 118.55914306640625 2769.368896484375 124.03939056396484 4064.077392578125 126.950927734375 3055.000244140625 129.10231018066406 16947.791015625 130.04995727539062 90239.0078125 130.10577392578125 5420.67822265625 141.0659942626953 3569.260009765625 142.0524139404297 2961.103271484375 145.0496826171875 7185.8662109375 145.66046142578125 2803.134521484375 148.06051635742188 183243.03125 155.08197021484375 6381.45263671875 162.07618713378906 151319.21875 167.8765869140625 3536.121337890625 170.04493713378906 6759.18310546875 173.70970153808594 3150.28466796875 201.0871124267578 17425.568359375 219.0975341796875 19119.8515625 228.2026824951172 2950.719970703125 239.93014526367188 3187.951904296875 268.263427734375 5398.0654296875 282.2796936035156 11119.50390625 296.2589111328125 12181.7158203125 298.3528137207031 2998.04931640625 310.2740783691406 60483.7734375 340.2848815917969 37601.5390625 365.1694641113281 3717.781982421875 368.2646789550781 7086.72998046875 368.2796325683594 162511.40625 368.3367614746094 4169.29345703125 397.0083923339844 3113.8740234375 457.31231689453125 3561.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWJ PEPMASS=456.342612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Gln (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWK SCANS=2053 ADDUCT=[M+H]+ EXACTMASS=455.33592 FORMULA=C24H45N3O5 SPLASH=splash10-001i-9232000000-4f4b652cb88086a8e4a9 MS2_EXPLAINED_INTENSITY=0.9544 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.70874786376953 3661.7568359375 51.78464889526367 3331.22802734375 52.66811752319336 3029.046875 53.10282897949219 2808.119384765625 55.05427551269531 6208.9755859375 55.88837814331055 3041.93359375 56.0495491027832 65315.5625 57.05055236816406 2967.05419921875 57.06993865966797 64804.27734375 57.67254638671875 3358.39794921875 64.44093322753906 3401.662109375 65.60100555419922 3348.024658203125 67.0543212890625 15920.9638671875 69.0699462890625 13550.228515625 70.06517791748047 11612.7587890625 71.08558654785156 32852.72265625 74.06011962890625 10186.08984375 81.06995391845703 13166.3388671875 83.0604476928711 515220.71875 83.08562469482422 13746.8369140625 84.04446411132812 869136.5 84.04776000976562 4626.09130859375 84.08085632324219 323941.15625 85.0284652709961 27676.630859375 85.06489562988281 4088.359130859375 85.10121154785156 15477.830078125 86.59605407714844 3099.451416015625 87.82746887207031 3110.2529296875 88.07575988769531 21352.080078125 90.05504608154297 74440.453125 90.05631256103516 1620.5941162109375 93.06981658935547 3602.22265625 95.01275634765625 5180.8564453125 95.08561706542969 19335.8359375 97.10122680664062 8134.51806640625 101.07102966308594 105632.4453125 102.0550765991211 7490.2216796875 102.09146118164062 14998.5205078125 107.9314193725586 2868.482421875 109.10132598876953 7427.2060546875 110.0601577758789 6063.8740234375 112.07565307617188 4757.255859375 114.09149932861328 3637.4873046875 116.07073211669922 3840.244140625 116.10718536376953 4515.9609375 129.06597900390625 45854.66015625 129.09925842285156 7441.2607421875 129.10235595703125 190889.53125 130.04998779296875 107485.4140625 130.0531005859375 4856.94189453125 139.549072265625 3242.34814453125 141.21591186523438 3636.145751953125 144.02586364746094 3367.122314453125 144.47222900390625 2969.899169921875 154.09767150878906 3860.17333984375 155.0816650390625 17402.359375 156.7350311279297 3590.292236328125 167.16310119628906 3351.52099609375 175.89613342285156 3157.2197265625 183.07659912109375 4847.05517578125 198.5839080810547 3153.659912109375 200.10305786132812 50389.0859375 201.08705139160156 74912.234375 203.6710968017578 3155.729736328125 218.11358642578125 5707.45947265625 218.15025329589844 4491.3486328125 220.66204833984375 3161.657470703125 227.308349609375 3926.224365234375 227.31578063964844 9594.4814453125 239.2368621826172 17652.076171875 256.2636413574219 558761.4375 294.2794494628906 8265.63671875 297.2900390625 5541.20703125 312.16094970703125 3036.6533203125 322.2745361328125 30966.923828125 339.3008728027344 53556.37890625 349.3215026855469 6569.4287109375 367.2956848144531 427910.5 367.33203125 56432.0078125 385.3428039550781 4028.53466796875 414.93695068359375 3276.6982421875 456.3153381347656 3844.192626953125 456.36181640625 15286.8974609375 456.37982177734375 69399.8671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWL PEPMASS=385.30581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Gly (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C25H44N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)28-20(2)24(31)29-22(25(32)33)17-21-18-26-19-27-21/h18-20,22H,3-17H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=IPFPDTTZGNPNGM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWM SCANS=1861 ADDUCT=[M+H]+ EXACTMASS=464.33626 FORMULA=C25H44N4O4 SPLASH=splash10-03di-2902100000-ad94bfc6372d5cbd1d6b MS2_EXPLAINED_INTENSITY=0.8523 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.704803466796875 169490.21875 55.05432891845703 27652.724609375 56.04957962036133 55850.58984375 56.10828399658203 19894.7890625 56.67387390136719 18256.595703125 57.06991195678711 110567.234375 57.483131408691406 16341.3779296875 58.92193603515625 17396.16796875 61.22279739379883 17697.720703125 62.999359130859375 14849.392578125 66.05882263183594 13978.4541015625 66.43228912353516 18532.927734375 67.05425262451172 26768.083984375 68.049560546875 61121.109375 69.35674285888672 14631.9326171875 69.49112701416016 16589.77734375 70.25611877441406 15054.8603515625 71.08562469482422 50509.515625 75.89713287353516 14366.0205078125 81.04483795166016 103623.640625 81.07003784179688 25805.861328125 82.05259704589844 28689.48046875 83.06046295166016 1275202.375 83.36400604248047 18531.751953125 85.1013412475586 44388.16796875 89.68501281738281 16523.705078125 93.04483032226562 1050528.375 95.06047058105469 593094.3125 95.08561706542969 49422.359375 95.29231262207031 16635.802734375 97.36808776855469 17093.322265625 99.1385269165039 17140.48828125 106.41925811767578 18104.076171875 110.0635757446289 23431.177734375 110.06503295898438 37048.49609375 110.06642150878906 117832.234375 110.06739044189453 91024.1796875 110.07138061523438 14896215.0 110.07540893554688 50287.9375 110.07640075683594 94408.1484375 111.05542755126953 50463.71484375 115.64916229248047 16156.3427734375 115.86083221435547 16583.107421875 120.57343292236328 17013.02734375 121.03972625732422 20932.2265625 124.27256774902344 15455.634765625 128.35177612304688 15195.251953125 136.08712768554688 90628.3125 138.06634521484375 25765.7109375 156.0768585205078 101770.390625 160.94332885742188 14940.083984375 181.10870361328125 89463.015625 197.30543518066406 15188.47265625 200.83770751953125 16041.869140625 209.1033477783203 143531.09375 227.1140594482422 360350.6875 242.76573181152344 15508.939453125 252.7475128173828 16625.666015625 267.071044921875 15921.73828125 319.10345458984375 16995.068359375 332.306396484375 55746.1875 341.7275695800781 17973.33984375 348.3011779785156 1732304.0 376.29608154296875 3282034.75 394.3064880371094 117254.671875 403.4591369628906 19338.6875 404.5041809082031 16004.244140625 432.2505187988281 16221.46484375 447.3331604003906 217107.90625 465.34375 3133255.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWN PEPMASS=465.342888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C25H44N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)28-20(2)24(31)29-22(25(32)33)17-21-18-26-19-27-21/h18-20,22H,3-17H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=IPFPDTTZGNPNGM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWN SCANS=1582 ADDUCT=[M+H]+ EXACTMASS=464.33626 FORMULA=C25H44N4O4 SPLASH=splash10-03di-2902200000-a6971f94d966bd5a689b MS2_EXPLAINED_INTENSITY=0.8429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.70475769042969 18438.955078125 52.08102798461914 3609.390869140625 56.04954528808594 13452.72265625 56.13631057739258 3127.578125 56.20264434814453 3295.9833984375 56.53245162963867 2953.086669921875 57.06993865966797 13865.025390625 63.61178207397461 2699.755859375 68.04948425292969 8365.443359375 70.065185546875 5017.21728515625 71.0855484008789 10183.3125 71.70109558105469 3356.340576171875 73.47493743896484 3129.06201171875 74.37804412841797 2920.4208984375 81.04476928710938 11550.3896484375 82.05268096923828 4350.87109375 83.06043243408203 152190.3125 85.10121154785156 4562.5986328125 86.65144348144531 2985.451416015625 88.44964599609375 2879.505615234375 90.68818664550781 2925.31396484375 93.0447998046875 119815.796875 93.04666900634766 6020.65087890625 95.06049346923828 56791.08984375 95.08550262451172 3725.54638671875 102.845703125 2596.046142578125 104.47029876708984 2856.72119140625 108.41169738769531 2862.981201171875 110.06498718261719 4601.10546875 110.07134246826172 1645703.5 110.07523345947266 8130.6962890625 110.07633209228516 12651.017578125 110.99362182617188 3210.906005859375 116.2725601196289 3169.575927734375 116.32511138916016 3699.860595703125 122.57621002197266 2921.435546875 128.42263793945312 3024.455810546875 128.61878967285156 2926.379150390625 136.08700561523438 9957.421875 138.06634521484375 5404.66845703125 152.72401428222656 3826.021484375 156.0768280029297 15392.796875 170.64125061035156 3578.744140625 174.0397491455078 3757.759521484375 181.1085205078125 10277.0341796875 201.8240509033203 3586.83740234375 209.10342407226562 12652.7392578125 222.56898498535156 3148.19384765625 227.11386108398438 41500.2734375 227.31410217285156 3989.424072265625 251.74729919433594 3270.064208984375 286.5784606933594 3442.60302734375 293.3700256347656 2924.989013671875 297.8006591796875 3290.41552734375 299.0216064453125 3158.927490234375 332.30621337890625 5865.47900390625 348.30108642578125 188936.71875 367.2961730957031 4111.16845703125 376.2959899902344 315499.25 394.3073425292969 15556.0380859375 433.48089599609375 3459.363525390625 447.33306884765625 38504.2734375 464.4140930175781 3829.998291015625 465.34368896484375 347213.34375 465.359375 7519.4541015625 483.8966979980469 2923.855224609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWO PEPMASS=441.368127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWO SCANS=3116 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-000i-9002000000-2ea3cb2e8921fe6cde49 MS2_EXPLAINED_INTENSITY=0.9562 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.96453857421875 2930.45556640625 53.467403411865234 2862.838134765625 55.05427169799805 4168.7431640625 57.069908142089844 26183.322265625 57.945865631103516 3072.41943359375 61.15220642089844 3190.23779296875 65.19993591308594 3341.3994140625 67.05429077148438 6173.25439453125 69.06993103027344 45448.9609375 71.0855712890625 17228.798828125 75.37250518798828 3205.469482421875 81.06991577148438 6232.19140625 82.32349395751953 2861.437255859375 83.08557891845703 5134.52001953125 85.1012191772461 7127.47314453125 86.09197998046875 5210.14794921875 86.09306335449219 11650.0458984375 86.09370422363281 11257.43359375 86.0964584350586 2134090.5 86.0992202758789 8968.783203125 86.09996795654297 15861.5478515625 86.10184478759766 5682.15625 87.12239074707031 3171.699462890625 88.54578399658203 3163.477294921875 89.05973815917969 4002.359130859375 90.05500030517578 15343.453125 92.69486999511719 3108.8662109375 95.08555603027344 10481.34765625 109.10110473632812 4263.63525390625 117.9181900024414 2727.90234375 123.1168212890625 3092.951416015625 126.92267608642578 2991.802978515625 133.08590698242188 3694.216796875 143.01414489746094 3331.826171875 152.4309844970703 3562.599853515625 185.1284637451172 3333.887939453125 203.13894653320312 14047.630859375 209.2095947265625 3513.49462890625 239.4307403564453 2950.141357421875 269.6217041015625 3372.83740234375 324.3136291503906 7304.1875 324.3262023925781 288615.21875 329.29766845703125 3290.003662109375 347.3245544433594 3130.368896484375 350.86883544921875 2894.400390625 352.3065490722656 3821.02783203125 352.3210754394531 228836.546875 406.7222900390625 3029.126220703125 407.7492370605469 3293.370849609375 441.3355407714844 3513.4599609375 441.3720703125 5692.71630859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWP PEPMASS=441.368148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWP SCANS=3312 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-00di-9101100000-5cae4c9ea540a92a3598 MS2_EXPLAINED_INTENSITY=0.8555 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.123130798339844 2816.71337890625 53.7992057800293 3303.463623046875 55.054298400878906 60292.1484375 57.05739974975586 4125.97119140625 57.06995391845703 22190.783203125 57.18244934082031 2919.6845703125 57.256771087646484 2672.94189453125 62.59418869018555 2967.537841796875 67.05428314208984 6873.8564453125 69.0699462890625 7566.90185546875 69.1158218383789 2844.84912109375 71.08561706542969 11886.509765625 71.7071304321289 2716.30908203125 72.08084106445312 849192.375 72.0843734741211 3138.78076171875 74.1602783203125 3365.96044921875 78.0694351196289 3723.0068359375 79.7392807006836 2928.693359375 80.60785675048828 3109.397705078125 81.06996154785156 9032.76171875 81.58909606933594 2679.0751953125 84.08084869384766 208189.609375 85.10123443603516 10260.4609375 85.41295623779297 2738.287841796875 86.09638977050781 4004.2509765625 88.8254165649414 3038.397705078125 89.05975341796875 3053.7353515625 95.08574676513672 5662.83642578125 104.0706787109375 58362.3671875 106.79517364501953 2818.37890625 114.83912658691406 3235.307861328125 121.74502563476562 3128.3271484375 129.10235595703125 32277.021484375 130.08639526367188 32381.146484375 131.88304138183594 3499.7333984375 133.9711151123047 2648.219482421875 136.7745361328125 3295.88623046875 138.61776733398438 2851.826171875 147.1130828857422 13366.1708984375 148.57952880859375 2518.132080078125 151.54881286621094 2867.391357421875 164.8454132080078 3206.93896484375 177.7599334716797 3156.162841796875 182.11952209472656 2839.302001953125 194.93508911132812 3123.73095703125 199.66766357421875 2714.5859375 200.86012268066406 3003.95849609375 206.32810974121094 3093.5029296875 215.94895935058594 2643.787841796875 217.6004180908203 2823.405029296875 310.3105773925781 98605.609375 338.3056945800781 78514.359375 378.8165283203125 3178.48828125 392.61004638671875 2799.91064453125 408.9257507324219 3150.354248046875 411.367919921875 3026.0546875 423.3941955566406 4457.33544921875 441.4053039550781 141644.0 447.98577880859375 2834.529541015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWQ PEPMASS=458.394644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWQ SCANS=2846 ADDUCT=[M+NH3+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-0w29-2917000000-a4206a13a63159ff9b97 MS2_EXPLAINED_INTENSITY=0.8863 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.95913314819336 3056.905517578125 51.416954040527344 2892.752197265625 51.56324768066406 2869.688232421875 57.06997299194336 3989.875732421875 63.78425216674805 2824.119140625 71.08563995361328 9777.701171875 79.57553100585938 2501.470947265625 84.81588745117188 2866.047607421875 85.1012954711914 3360.6103515625 89.05985260009766 4282.6552734375 98.78619384765625 2843.064453125 104.0707015991211 126930.9375 104.07300567626953 3053.968994140625 109.10121154785156 3408.2607421875 112.57301330566406 2626.561767578125 121.06502532958984 3971.7177734375 133.0860137939453 4148.82177734375 146.28805541992188 3154.9736328125 170.14544677734375 3087.146728515625 175.1080322265625 3839.57275390625 236.56356811523438 2714.71484375 261.9234619140625 3483.631591796875 282.27960205078125 13788.33984375 291.2318115234375 3206.930419921875 292.44659423828125 2966.4609375 310.27423095703125 122582.015625 310.2856750488281 6435.15283203125 413.3376770019531 9534.8994140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWR PEPMASS=456.379052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(29)27-21(2)24(30)28-22(25(31)32)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=OZABHMXKDVPIMP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWR SCANS=1746 ADDUCT=[M+H]+ EXACTMASS=455.37231 FORMULA=C25H49N3O4 SPLASH=splash10-003r-9602200000-c6cbdeb9145756815454 MS2_EXPLAINED_INTENSITY=0.8735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.70875549316406 452050.5 53.32863998413086 63646.42578125 55.05429458618164 131728.484375 56.049522399902344 487943.625 57.06993103027344 684805.0625 67.05423736572266 438239.34375 67.64933776855469 64710.03515625 69.06988525390625 402424.34375 70.06526947021484 80600.6015625 71.08551788330078 291034.15625 74.1688232421875 64628.0703125 81.06991577148438 182882.65625 83.08554077148438 140813.6875 84.08080291748047 32498118.0 84.08405303955078 190250.625 84.82283782958984 70553.328125 85.06494903564453 148793.546875 85.10122680664062 140348.828125 91.88687896728516 72406.1015625 94.06529998779297 67642.0234375 95.08562469482422 117521.078125 101.10739135742188 555874.8125 109.10122680664062 88213.734375 111.09170532226562 395518.71875 112.07571411132812 541775.1875 119.30257415771484 81519.2734375 124.01351928710938 59736.4609375 129.10227966308594 25040972.0 129.10845947265625 127172.4765625 130.08628845214844 227337.609375 139.33865356445312 63774.8984375 141.68716430664062 67842.9921875 146.2618865966797 60199.859375 147.11279296875 154740.109375 148.11087036132812 60934.42578125 162.74917602539062 74810.796875 166.11978149414062 69309.4375 171.80416870117188 63735.31640625 184.09730529785156 84621.9609375 184.56048583984375 63510.83203125 200.13917541503906 109388.46875 201.1232452392578 213865.265625 211.25782775878906 69016.6328125 218.1498565673828 403174.8125 220.29364013671875 73847.078125 227.31564331054688 83884.578125 231.90155029296875 60134.9453125 238.25332641601562 83646.953125 238.66500854492188 70186.203125 256.2639465332031 99872.796875 298.16180419921875 66071.1328125 300.5815734863281 65465.0703125 308.9292297363281 68455.1328125 309.4318542480469 68077.6171875 322.1903991699219 72573.46875 322.3104248046875 86371.5234375 349.3215026855469 779168.125 367.3319091796875 6543841.5 368.39727783203125 73302.6796875 381.4137878417969 84063.859375 385.3421325683594 551259.0 438.3690185546875 392717.40625 439.3533020019531 140534.265625 456.3795471191406 8155803.5 468.54083251953125 66253.4609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWS PEPMASS=475.352471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWS SCANS=3046 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00di-0900000000-2d9e409b2340d1ad10e5 MS2_EXPLAINED_INTENSITY=0.9725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.14348220825195 3727.645751953125 53.43764877319336 2664.69189453125 57.06993103027344 11093.142578125 67.05426788330078 4290.75048828125 71.08556365966797 10141.30859375 72.75984191894531 3072.634765625 77.1558837890625 2951.15380859375 90.05497741699219 9466.083984375 91.05432891845703 8470.46484375 93.0699462890625 19628.421875 95.08555603027344 4712.56494140625 99.89573669433594 2846.5126953125 103.05430603027344 78191.296875 118.06502532958984 3069.64453125 119.07324981689453 3105.980712890625 120.07512664794922 10185.5947265625 120.07649993896484 7171.50830078125 120.0808334350586 1566878.625 120.08658599853516 11840.1376953125 131.10995483398438 3270.06591796875 133.086181640625 5569.97509765625 148.0762939453125 2863.166748046875 163.30580139160156 3396.35888671875 237.1234588623047 7304.52001953125 264.71142578125 3039.968994140625 358.3106689453125 98437.609375 386.3055725097656 84937.421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWT PEPMASS=425.33691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Pro (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWU SCANS=2611 ADDUCT=[M+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-00di-9001000000-963871d80f47b8815692 MS2_EXPLAINED_INTENSITY=0.945 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424880981445 4331.47509765625 56.04954147338867 5488.33837890625 57.06991958618164 26779.4375 58.065181732177734 15833.697265625 58.87437438964844 3683.73583984375 61.2337646484375 3468.652587890625 62.23652267456055 3858.18896484375 63.01036834716797 3898.48828125 67.05429077148438 4414.34521484375 68.04959869384766 10458.349609375 70.06268310546875 25855.98828125 70.06317901611328 38514.6328125 70.06517028808594 4014338.75 70.06771850585938 26490.564453125 70.06844329833984 8374.11328125 71.08558654785156 15177.337890625 79.19465637207031 3598.4287109375 81.06998443603516 4838.31982421875 85.10123443603516 7669.68994140625 86.27809143066406 3724.69384765625 86.7614517211914 3876.343994140625 89.04917907714844 3488.694580078125 95.08560180664062 9166.3017578125 105.07003784179688 6276.873046875 108.53276062011719 3815.635009765625 122.77105712890625 3406.544189453125 130.0864715576172 7412.85546875 137.38648986816406 3423.510986328125 140.5105743408203 3211.228271484375 142.21653747558594 3341.3564453125 154.95608520507812 3526.05029296875 161.08755493164062 3834.307861328125 187.10784912109375 60726.890625 189.01547241210938 4141.45751953125 215.48545837402344 4026.569580078125 220.93455505371094 4374.16162109375 294.27923583984375 7258.560546875 295.3531188964844 3757.302978515625 308.294921875 460559.40625 336.2764587402344 3826.32080078125 336.2898864746094 331483.75 388.7735595703125 3731.187744140625 393.7279052734375 4054.27734375 425.33740234375 117562.6015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWV PEPMASS=415.316204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Ser (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVWW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVWW SCANS=2342 ADDUCT=[M+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9002100000-ad8bdbcc8572c75d7c61 MS2_EXPLAINED_INTENSITY=0.9696 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.38240051269531 2859.611572265625 53.67050552368164 3038.9716796875 55.77818298339844 3028.494873046875 56.049537658691406 116652.0703125 56.37955093383789 2744.255615234375 57.03356170654297 16510.505859375 57.069942474365234 34883.2109375 57.1420783996582 2967.303466796875 58.0218620300293 2985.137939453125 58.06515121459961 13883.1318359375 60.04445266723633 33341.2890625 62.886966705322266 2979.705078125 64.75270080566406 3366.76220703125 67.05429077148438 12168.4375 68.04950714111328 4929.64453125 68.97019958496094 2720.990478515625 69.06988525390625 6875.60546875 70.02884674072266 6772.25341796875 70.06515502929688 8723.1123046875 71.08556365966797 21059.359375 74.057373046875 4395.7685546875 74.06010437011719 944901.5 75.0440444946289 8154.12255859375 80.17681121826172 3088.883056640625 81.0699691772461 14154.1982421875 83.08558654785156 5904.47607421875 84.04444885253906 13000.009765625 84.08085632324219 6167.0361328125 85.07610321044922 5297.7626953125 85.10126495361328 19566.181640625 88.07582092285156 3167.13916015625 90.05501556396484 32838.9140625 92.95771026611328 3120.397216796875 93.49551391601562 2899.767822265625 95.08558654785156 22825.37109375 97.10121154785156 4953.232421875 101.07090759277344 4008.134033203125 102.05508422851562 9724.078125 104.07067108154297 19765.478515625 109.10130310058594 10894.01171875 114.05508422851562 5920.13671875 116.07057189941406 4080.38525390625 127.086669921875 2898.256591796875 128.56146240234375 3043.653564453125 133.6485595703125 2879.58642578125 145.0973358154297 6158.82861328125 145.62625122070312 2924.02001953125 170.103515625 3325.11962890625 173.0919952392578 4456.4873046875 191.102783203125 15307.197265625 216.82322692871094 2903.67041015625 231.9012908935547 3115.730224609375 235.88137817382812 3057.660400390625 239.237060546875 4737.05615234375 280.2637939453125 17783.30078125 294.2788391113281 7222.828125 296.2581481933594 18188.4609375 312.2898864746094 208471.265625 322.27459716796875 23713.294921875 326.26904296875 5339.59228515625 340.2847595214844 202644.265625 385.2502746582031 3070.727783203125 411.3041076660156 5194.4375 411.3218994140625 188916.203125 429.3175048828125 3263.004150390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVWX PEPMASS=429.331749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Thr (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVX1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVX1 SCANS=2283 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-000i-2900000000-d61371aceb7655b0ebce MS2_EXPLAINED_INTENSITY=0.9497 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 4373.01220703125 55.6070671081543 2770.49267578125 57.0699348449707 14904.8515625 60.88337326049805 2889.615966796875 66.04042053222656 3371.258544921875 67.05424499511719 3282.15478515625 69.40325927734375 3085.352783203125 71.08555603027344 7356.86767578125 73.02848052978516 4927.2822265625 74.37847137451172 2764.92138671875 74.47589874267578 3135.700439453125 76.02159118652344 9993.9404296875 78.01737976074219 9670.580078125 81.06987762451172 3534.147216796875 82.54096221923828 2906.509765625 84.04440307617188 14310.1220703125 87.04409790039062 6221.8935546875 89.05982208251953 14449.1103515625 90.05500030517578 8145.05615234375 91.05427551269531 208620.40625 91.30619812011719 3302.012451171875 95.0855941772461 7299.44287109375 103.0390625 3166.631103515625 103.07559204101562 2848.2919921875 105.06989288330078 45945.171875 107.04924774169922 4002.80224609375 108.8160171508789 3290.264892578125 109.10135650634766 3392.842529296875 118.06520080566406 9061.076171875 119.04920959472656 143097.890625 121.0649185180664 13135.10546875 124.87289428710938 3301.892333984375 133.08599853515625 7840.703125 134.3722381591797 2792.545654296875 136.06890869140625 8035.33154296875 136.07574462890625 947325.0 137.0792236328125 3429.349853515625 144.6824493408203 2684.8583984375 148.06065368652344 17103.861328125 167.82534790039062 2720.322021484375 186.8872833251953 3057.059326171875 227.31210327148438 3529.060546875 261.8831787109375 3307.65869140625 374.30548095703125 109239.2421875 402.30029296875 62630.90625 437.6945495605469 3893.455322265625 491.3091125488281 4351.76171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVX2 PEPMASS=427.352636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Val (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVX2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVX2 SCANS=2901 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-00di-9001000000-dc1b77b5c9d414615a8e MS2_EXPLAINED_INTENSITY=0.9468 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.67348098754883 2589.449951171875 50.990440368652344 2997.588134765625 51.4712028503418 2965.969970703125 53.03854751586914 4679.6181640625 55.05426025390625 135949.75 57.057342529296875 7918.267578125 57.06989288330078 15969.9033203125 57.73929977416992 3224.417724609375 61.788902282714844 3085.74365234375 63.6098518371582 2733.711669921875 67.05425262451172 4717.2353515625 71.08552551269531 8911.298828125 72.0781021118164 12597.1591796875 72.07864379882812 7133.28564453125 72.08077239990234 1778046.125 72.08418273925781 6819.0703125 77.66221618652344 3075.599365234375 81.06983184814453 3395.758544921875 83.55801391601562 2890.318603515625 85.10120391845703 4450.6318359375 89.84696197509766 2753.6025390625 90.05491638183594 8555.974609375 91.53189086914062 2905.4287109375 95.08551788330078 6469.58837890625 98.5070571899414 3500.23876953125 130.06507873535156 5489.154296875 132.86734008789062 2943.9189453125 144.03176879882812 3082.525146484375 144.08070373535156 8145.12109375 152.91531372070312 3338.459716796875 153.84901428222656 3836.164306640625 164.92041015625 6793.2431640625 171.8504638671875 3473.03173828125 172.0995635986328 3898.152099609375 174.73011779785156 4284.53515625 183.61207580566406 3048.54345703125 189.1232452392578 3517.39599609375 203.5695343017578 3205.921630859375 211.39407348632812 2926.3515625 272.4999694824219 3047.33203125 282.1388854980469 3544.655517578125 310.3104248046875 178623.640625 310.3197326660156 3139.701904296875 311.3122253417969 2800.458251953125 329.87933349609375 3654.41162109375 338.3053283691406 156997.65625 338.318603515625 4965.90869140625 366.87353515625 3539.577880859375 374.2356262207031 3430.2587890625 383.3414306640625 5423.46240234375 427.3325500488281 23015.55859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVX3 PEPMASS=444.379058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Val (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVX4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVX4 SCANS=2467 ADDUCT=[M+NH3+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-03di-2019000000-b9be551570aba7126ef2 MS2_EXPLAINED_INTENSITY=0.762 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.21487045288086 2379.46826171875 57.06995391845703 4422.74072265625 64.8550033569336 2540.6787109375 73.84306335449219 2675.011962890625 75.25392150878906 2889.783203125 82.26756286621094 2741.273681640625 88.38130187988281 2558.8291015625 90.05509948730469 9699.943359375 98.33043670654297 3820.8720703125 137.18544006347656 2553.381591796875 153.4159698486328 2945.034912109375 161.09234619140625 6775.39794921875 201.19195556640625 2899.067626953125 206.7373809814453 2858.72802734375 220.8168182373047 3012.701904296875 249.34539794921875 2831.807861328125 267.60723876953125 2859.55712890625 282.2791748046875 12036.9052734375 289.40032958984375 3233.463134765625 310.27423095703125 120811.3515625 323.3836669921875 3151.48828125 399.3221740722656 11337.8583984375 435.3311767578125 2791.29345703125 444.340087890625 2818.70166015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVX5 PEPMASS=569.44901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H51N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(36)34-23(16-15-18-32-28(29)30)26(37)35-24(27(38)39)19-22-20-31-21-33-22/h20-21,23-24H,2-19H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)(H4,29,30,32)/t23-,24-/m0/s1 INCHIAUX=UTMYMQNCOPSTEN-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXE SCANS=1291 ADDUCT=[M+H]+ EXACTMASS=549.40025 FORMULA=C28H51N7O4 SPLASH=splash10-0w29-3900070000-cf7b5eba069b679b1cfb MS2_EXPLAINED_INTENSITY=0.6144 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.711238861083984 39800.01953125 60.055667877197266 1188847.0 60.32541275024414 47623.91015625 61.15631103515625 1277723.625 63.894405364990234 48716.6015625 65.25755310058594 49132.19140625 67.0542984008789 85746.7265625 68.04949951171875 139947.9375 69.04470825195312 46112.30078125 70.0651626586914 4303171.0 70.06647491455078 91024.640625 71.0491943359375 102295.4375 71.08551788330078 68843.0546875 72.05794525146484 47819.09765625 72.05935668945312 48123.52734375 72.08082580566406 205887.359375 72.66374969482422 44463.5 77.80584716796875 47686.6015625 81.04476165771484 186093.75 82.05264282226562 59193.73828125 83.06041717529297 2100342.0 85.10121154785156 45323.7421875 90.3881607055664 47648.23046875 93.0447769165039 1558312.75 95.0604248046875 894614.75 95.06230926513672 58002.31640625 97.07606506347656 177124.359375 106.87528228759766 43980.6484375 110.06619262695312 179999.671875 110.0713119506836 22185592.0 110.0751953125 94276.4453125 110.07616424560547 93240.0078125 111.05536651611328 115436.8671875 112.08699035644531 553067.25 113.0709457397461 141232.734375 114.1026382446289 322278.125 115.08665466308594 143651.921875 116.0706558227539 913055.0625 121.03970336914062 164318.359375 122.75045776367188 45747.140625 123.0553207397461 131202.375 130.0975799560547 735723.375 133.52940368652344 45440.4765625 137.08206176757812 44131.1640625 138.06643676757812 62746.90234375 140.08192443847656 82268.5703125 142.05221557617188 41773.61328125 155.09271240234375 319344.25 156.07666015625 242859.828125 157.1083221435547 123162.203125 158.0924835205078 928487.6875 169.61314392089844 40840.7421875 175.11410522460938 108134.8046875 175.11900329589844 2831397.25 175.1240692138672 49160.36328125 180.0881805419922 221421.015625 185.10337829589844 76547.234375 193.12765502929688 46551.88671875 209.26092529296875 43208.15625 212.24803161621094 44892.41015625 232.11935424804688 77719.3046875 234.13497924804688 111818.75 235.1189422607422 52295.75 250.1296844482422 58150.1953125 250.30369567871094 44058.53125 252.1457977294922 57781.28125 266.88232421875 41986.33203125 277.1413269042969 71857.8671875 278.12469482421875 184837.046875 295.15106201171875 87231.53125 332.3057556152344 45310.05078125 348.3010559082031 170025.71875 375.3115234375 60589.85546875 376.2952880859375 249731.921875 407.87542724609375 45837.31640625 418.29388427734375 41945.9609375 438.92474365234375 46072.44921875 478.0028991699219 45921.796875 486.8271789550781 41471.7578125 492.453857421875 45264.01171875 498.982177734375 44913.0390625 532.3972778320312 298825.8125 533.381103515625 435092.1875 550.3509521484375 165282.9375 550.4075317382812 24127996.0 550.462158203125 160224.078125 551.41064453125 65487.33984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXF PEPMASS=567.436157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Arg-His (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H51N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(36)34-23(16-15-18-32-28(29)30)26(37)35-24(27(38)39)19-22-20-31-21-33-22/h20-21,23-24H,2-19H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)(H4,29,30,32)/t23-,24-/m0/s1 INCHIAUX=UTMYMQNCOPSTEN-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXF SCANS=4313 ADDUCT=[M+NH3+H]+ EXACTMASS=549.40025 FORMULA=C28H51N7O4 SPLASH=splash10-00di-9001000000-ebad03bea59e6e194938 MS2_EXPLAINED_INTENSITY=0.9477 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.1135139465332 2752.353271484375 64.1208724975586 2839.56884765625 66.80611419677734 2936.1533203125 68.04955291748047 4505.11376953125 70.06267547607422 7877.72998046875 70.06517791748047 1097698.375 70.06773376464844 7924.3525390625 71.08570098876953 3298.708984375 84.0444107055664 4141.6884765625 89.05973815917969 7241.80224609375 90.97673034667969 8096.59130859375 103.0389633178711 5981.833984375 105.06990814208984 8462.25390625 122.77274322509766 2850.29541015625 129.89886474609375 3059.252197265625 133.0861358642578 4643.095703125 139.18939208984375 3438.7626953125 144.06552124023438 5746.91650390625 146.714599609375 2960.48095703125 150.55140686035156 3038.284912109375 168.6546173095703 3099.247314453125 176.09158325195312 5422.10693359375 193.77529907226562 3132.3291015625 201.56089782714844 3056.102294921875 226.7691192626953 2592.390625 226.95152282714844 6325.90771484375 273.1443786621094 13483.5087890625 274.4034423828125 3022.773681640625 364.3575439453125 107388.171875 371.16595458984375 3066.176025390625 392.3523864746094 105171.5546875 420.9660949707031 3154.577880859375 462.04522705078125 3825.6796875 535.409912109375 3134.650146484375 567.4367065429688 4134.6484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXG PEPMASS=526.432377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXG SCANS=2196 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-00b9-7100090000-abbb093fa675639f804c MS2_EXPLAINED_INTENSITY=0.4864 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.057350158691406 37074.7109375 57.069908142089844 140646.21875 58.31837463378906 20932.951171875 58.4924430847168 720802.125 58.49327850341797 29808.40234375 59.049198150634766 26115.49609375 59.528560638427734 19849.6015625 60.05568313598633 247464.140625 65.2326889038086 19380.521484375 65.31657409667969 23642.9296875 67.05426025390625 70965.078125 69.06990814208984 47848.35546875 70.06517028808594 1721598.25 70.06644439697266 24039.4375 71.08558654785156 150699.125 72.08082580566406 8011453.0 72.08345794677734 45119.703125 72.66795349121094 23490.240234375 73.65573120117188 23230.740234375 79.87349700927734 24141.458984375 80.049560546875 20623.208984375 80.17544555664062 22255.005859375 81.0699234008789 84379.859375 82.06517791748047 22543.95703125 83.08556365966797 40344.9375 85.10124206542969 67141.1484375 86.91610717773438 22157.599609375 88.039306640625 33297.203125 89.05984497070312 25866.318359375 90.0058822631836 20725.720703125 92.81114196777344 21460.736328125 95.08554077148438 85414.53125 97.07612609863281 72576.421875 98.06015014648438 35658.20703125 99.627197265625 22833.060546875 105.94100952148438 21534.697265625 109.10127258300781 65822.703125 112.08696746826172 339750.65625 113.05982971191406 45585.296875 113.761474609375 20324.5703125 114.10262298583984 26105.599609375 115.08671569824219 87555.8828125 119.93928527832031 20338.283203125 128.07061767578125 58924.87890625 130.0863494873047 776874.1875 142.09767150878906 168019.578125 147.11282348632812 59033.3125 155.08157348632812 63788.8984375 157.0970001220703 29501.80078125 172.10813903808594 937113.5625 172.11184692382812 18770.8515625 173.09217834472656 23116.751953125 189.13467407226562 136975.625 199.1189422607422 65742.9921875 202.8441925048828 22532.6484375 214.65838623046875 22488.5546875 227.3129119873047 22277.685546875 229.1546173095703 40306.640625 230.1518096923828 20444.232421875 271.17645263671875 30323.7734375 310.31085205078125 106493.0703125 338.3053894042969 61656.29296875 371.30596923828125 22975.212890625 400.2195739746094 26886.49609375 495.4381103515625 20773.068359375 500.7565612792969 22417.1171875 508.4241943359375 41795.69140625 526.3810424804688 84909.5546875 526.4327392578125 13511730.0 526.472900390625 48763.28125 526.4849853515625 95896.1875 527.4356079101562 35517.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXH PEPMASS=526.432149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXH SCANS=2346 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-6200090000-a8ea80597410dd4fc13f MS2_EXPLAINED_INTENSITY=0.472 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 247182.59375 58.49242401123047 1465703.125 60.0556640625 1218432.875 60.99477767944336 44024.30859375 62.02696990966797 38606.50390625 67.05422973632812 93182.34375 69.06990051269531 550174.0 69.86474609375 40489.4921875 70.0633544921875 55662.21484375 70.06515502929688 4031299.0 71.04918670654297 101760.015625 71.0855712890625 218992.40625 72.08079528808594 458095.40625 81.06986999511719 69965.6171875 81.81605529785156 44717.390625 83.08549499511719 47482.8828125 85.10121154785156 69831.984375 86.09302520751953 79169.9921875 86.0964584350586 10934246.0 88.95594787597656 37820.99609375 89.0596923828125 61557.44921875 90.5279769897461 38721.9140625 91.40373992919922 44542.7265625 94.06658935546875 42324.1484375 95.08548736572266 121038.1875 97.07611083984375 124044.875 98.06004333496094 66667.890625 112.08690643310547 481292.625 113.07096862792969 75216.8984375 114.10260009765625 411001.25 114.87532806396484 37898.2734375 115.08660125732422 420283.71875 116.05953979492188 37909.87890625 116.07067108154297 1673382.0 119.50044250488281 42442.59375 126.7338638305664 46454.0390625 130.09754943847656 630136.375 133.09718322753906 148253.859375 143.0815887451172 63908.76171875 156.11318969726562 408718.5625 157.1083221435547 125296.578125 158.0924530029297 930821.125 168.79196166992188 37560.375 173.56396484375 48883.09375 175.11404418945312 90857.9296875 175.11900329589844 2836771.0 185.1031951904297 56320.3671875 197.9811248779297 54830.17578125 231.3806915283203 38973.91015625 271.17620849609375 60398.1328125 302.5033874511719 40014.91796875 324.32623291015625 111428.7421875 332.1282653808594 44184.80078125 351.3362731933594 57446.06640625 352.32073974609375 118934.25 405.66644287109375 40207.88671875 422.7984924316406 42715.8125 431.2969970703125 40250.9453125 478.147216796875 44623.3671875 508.4211730957031 131315.296875 509.4043273925781 45294.53125 526.3812255859375 174947.84375 526.3908081054688 138234.234375 526.4326171875 27415662.0 526.4725952148438 131807.359375 526.4847412109375 188704.34375 527.43603515625 144013.984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXI PEPMASS=548.41394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXI SCANS=2324 ADDUCT=[M+Na]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-0002-0000190000-a2df1f66e867f00cb12e MS2_EXPLAINED_INTENSITY=0.3608 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.44944381713867 3048.854736328125 58.933738708496094 5583.91650390625 60.934906005859375 18353.12890625 66.71259307861328 2648.10009765625 70.0652084350586 3517.567138671875 70.37953186035156 2856.595703125 71.74929809570312 3315.93505859375 89.05976104736328 4856.79052734375 94.0937728881836 2867.0234375 103.15538024902344 3678.2314453125 106.85092163085938 2999.330078125 107.15715026855469 2879.31005859375 111.67093658447266 2941.88916015625 133.08612060546875 3560.5126953125 137.06863403320312 7088.23828125 138.05262756347656 2838.11279296875 139.53338623046875 3256.577392578125 178.29151916503906 3056.145751953125 179.09056091308594 13001.21875 184.878662109375 3221.0 184.89373779296875 2542.022216796875 197.10104370117188 4107.00341796875 209.2681884765625 2839.170654296875 278.96978759765625 3432.53955078125 306.9403076171875 2821.815185546875 388.4738464355469 3716.352294921875 405.0886535644531 3109.194580078125 488.38262939453125 76794.609375 489.3664855957031 10566.1513671875 521.534912109375 2801.822998046875 530.3777465820312 3985.270263671875 530.3829345703125 2061.72998046875 530.4041748046875 116481.7265625 531.3863525390625 5592.2353515625 545.534423828125 2622.8583984375 548.4148559570312 379419.40625 549.4194946289062 4831.1015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXJ PEPMASS=541.442749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Arg-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(35)33-23(19-17-22-32-28(30)31)26(36)34-24(27(37)38)18-15-16-21-29/h23-24H,2-22,29H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t23-,24-/m0/s1 INCHIAUX=JSFXCLYQMBMJJR-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVXJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVXJ SCANS=1386 ADDUCT=[M+H]+ EXACTMASS=540.4363 FORMULA=C28H56N6O4 SPLASH=splash10-0006-6310090000-00058ebc6ea0b7fca0df MS2_EXPLAINED_INTENSITY=0.5435 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556755065918 1778513.625 60.15627670288086 2714014.25 60.15713119506836 151628.375 60.160335540771484 289806.21875 67.05429077148438 512425.9375 70.02875518798828 715764.0 70.06517028808594 11931904.0 70.06645202636719 247393.734375 71.0491943359375 520876.40625 71.08556365966797 885510.1875 72.08084869384766 614021.5625 73.21609497070312 107718.3984375 74.47689819335938 103919.703125 80.19005584716797 103496.8359375 81.0335464477539 151040.296875 81.06997680664062 443531.6875 83.06043243408203 2605888.25 83.08557891845703 243218.640625 84.04444885253906 9744471.0 84.0808334350586 3663678.5 85.0103530883789 112356.265625 85.02845764160156 280614.15625 85.0761489868164 127397.2734375 85.0915298461914 111318.4296875 85.10121154785156 437949.5625 87.05534362792969 2646728.75 88.03941345214844 758634.0 88.07575225830078 378021.125 90.21619415283203 103166.28125 95.06043243408203 543743.4375 95.08558654785156 662826.1875 97.07608795166016 356143.5625 99.35511016845703 114458.1328125 101.07101440429688 2218960.5 102.0914077758789 135738.203125 109.1012191772461 317892.9375 110.02384185791016 124713.046875 112.08699798583984 1464636.25 113.05974578857422 247458.078125 113.07101440429688 251835.796875 114.1026840209961 409951.53125 115.08665466308594 1135996.25 116.0707015991211 3314474.5 123.11695861816406 126268.5390625 124.84591674804688 103682.53125 127.08689880371094 130001.0234375 128.08180236816406 144423.5625 129.06590270996094 188846.765625 129.10226440429688 1198605.375 130.0499725341797 1031988.8125 130.08645629882812 922280.0625 130.09754943847656 868483.125 139.08665466308594 174808.21875 141.06593322753906 197578.546875 141.87246704101562 113495.9765625 143.70382690429688 99303.9296875 147.35360717773438 101195.3125 147.6207275390625 133937.875 150.05499267578125 587149.0 154.06118774414062 739188.3125 155.08155822753906 244459.796875 157.0970916748047 162525.25 157.1084442138672 239006.265625 158.0924835205078 1380756.25 158.1189727783203 99634.65625 163.89613342285156 112147.4921875 167.08148193359375 294711.03125 167.29287719726562 119130.078125 172.108154296875 734605.8125 175.11903381347656 3917049.75 181.097412109375 158639.234375 184.0968780517578 131029.75 185.10348510742188 104879.7265625 189.1347198486328 249816.03125 190.17630004882812 100440.453125 195.07632446289062 108154.28125 199.1077423095703 123981.046875 209.09234619140625 219171.4375 210.07623291015625 569570.1875 210.0874786376953 863941.5625 224.10317993164062 186787.953125 226.11856079101562 332718.46875 227.1027374267578 930185.6875 239.23709106445312 129007.3828125 251.1137237548828 134714.796875 252.09788513183594 1075184.125 256.2550354003906 171226.140625 256.2635803222656 3089521.0 260.9978332519531 128504.6640625 268.14044189453125 223520.703125 269.1246337890625 406516.46875 286.151123046875 183496.34375 322.2743835449219 126553.453125 367.2958984375 363713.125 458.402099609375 117867.171875 507.3545227050781 139687.796875 523.3964233398438 408452.4375 541.3523559570312 393572.625 541.364990234375 154017.328125 541.4072265625 50322992.0 541.443359375 5048747.0 541.4795532226562 190305.625 542.409423828125 163223.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVXK PEPMASS=560.416386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Arg-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)30-22(16-17-25(33)34)26(35)31-23(27(36)37)18-21-19-28-20-29-21/h19-20,22-23H,2-18H2,1H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WZFNEKWMZRDMSX-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVY1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVY1 SCANS=1631 ADDUCT=[M+H]+ EXACTMASS=522.34174 FORMULA=C27H46N4O6 SPLASH=splash10-03di-2902010000-0160e633dcf3659d7b3a MS2_EXPLAINED_INTENSITY=0.8583 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 204369.53125 56.23766326904297 34115.40234375 57.0699577331543 112029.53125 58.14982223510742 310957.09375 68.04951477050781 114726.5 71.0855712890625 57088.51171875 74.07998657226562 32707.650390625 74.59719848632812 37681.09765625 79.14959716796875 34281.515625 79.20667266845703 33205.15625 81.04476165771484 176560.21875 81.0699462890625 55593.40625 82.05268859863281 84774.1171875 83.05814361572266 41559.72265625 83.06044006347656 2492726.0 84.0009765625 37219.4375 84.04450225830078 56541.6171875 85.0284652709961 46085.45703125 86.68343353271484 34959.9921875 87.0568618774414 34724.03125 90.38848876953125 30727.5 93.0447998046875 2030001.375 93.04669189453125 80309.65625 95.06045532226562 1065567.125 95.08563232421875 66310.0546875 108.3475570678711 34433.16796875 109.94551849365234 38044.4765625 110.06633758544922 178470.703125 110.07135772705078 28032164.0 110.07536315917969 124656.140625 110.07634735107422 162297.828125 110.07782745361328 61963.52734375 111.05529022216797 117325.5703125 121.03987121582031 41137.2734375 130.5677032470703 33159.67578125 133.05984497070312 32167.302734375 138.0663604736328 57901.8671875 147.85580444335938 35102.8203125 156.076904296875 278228.5 167.0326690673828 31934.087890625 176.08201599121094 165404.125 194.09243774414062 136867.609375 201.7491455078125 35555.63671875 221.10336303710938 128772.921875 239.1140899658203 80335.1953125 249.09840393066406 94026.5234375 267.1087646484375 141619.671875 285.1195068359375 574512.8125 290.851318359375 34482.578125 293.1714172363281 39373.1484375 311.06494140625 37661.1328125 332.3062744140625 61373.203125 348.3010559082031 2648516.5 374.8999328613281 38230.796875 376.29595947265625 5516388.5 381.1234436035156 34061.78125 394.30670166015625 151769.375 454.74151611328125 39751.71484375 455.2625732421875 32772.0625 455.6819152832031 32110.220703125 505.3384094238281 439369.03125 522.6893920898438 40429.125 523.3491821289062 5869040.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVY2 PEPMASS=499.373554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVY2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVY2 SCANS=2806 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0079-9301000000-a303b91a1db70c6d1727 MS2_EXPLAINED_INTENSITY=0.9728 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.46202850341797 4944.76708984375 55.05427551269531 66952.5234375 56.04950714111328 30827.53515625 56.40143966674805 5881.80712890625 57.06993865966797 24341.7421875 57.54365921020508 5175.94775390625 63.620033264160156 4544.126953125 65.42505645751953 5991.48974609375 65.7060775756836 6015.62646484375 67.05427551269531 9725.0751953125 68.84368896484375 5460.67529296875 69.06991577148438 143293.125 71.08555603027344 25302.646484375 72.08081817626953 886676.3125 73.02845764160156 6301.447265625 75.3411865234375 5870.87060546875 78.9251937866211 5200.81494140625 79.05416870117188 6792.97216796875 81.06991577148438 13866.8740234375 82.89642333984375 5887.7373046875 83.08560943603516 5451.970703125 83.92135620117188 4649.0234375 84.04444122314453 383762.03125 85.02845764160156 8825.19921875 86.09646606445312 2109649.0 86.09984588623047 15056.4111328125 87.04410552978516 14921.328125 89.05980682373047 31233.873046875 95.08551788330078 14591.05078125 97.06149291992188 5912.49267578125 102.05502319335938 64699.03515625 103.03901672363281 15509.927734375 103.05430603027344 6120.52880859375 103.72797393798828 6787.5986328125 105.06990814208984 107633.578125 109.10133361816406 5928.35546875 116.0707015991211 144852.578125 118.12360382080078 4567.4931640625 124.26258087158203 5003.6328125 124.47406768798828 5132.201171875 130.0470733642578 10006.4091796875 130.04995727539062 152535.578125 133.08599853515625 8658.904296875 145.049560546875 18505.58203125 148.06051635742188 337848.53125 148.0637664794922 5406.96875 162.07614135742188 475961.6875 164.920654296875 6275.2177734375 168.1494140625 5420.78369140625 177.11219787597656 8282.1123046875 241.31918334960938 5481.63525390625 261.1442565917969 21939.099609375 274.9010314941406 5281.62744140625 281.37017822265625 5491.9990234375 301.3385314941406 5633.03759765625 302.9638366699219 5350.044921875 308.83746337890625 5256.12109375 310.31072998046875 63277.30078125 324.31378173828125 9153.5439453125 324.3262023925781 303329.875 324.33624267578125 3430.5146484375 324.3388977050781 9132.9990234375 338.305419921875 71351.3828125 352.3211364746094 232626.25 362.8662414550781 5847.3798828125 365.6501159667969 6680.39697265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVY3 PEPMASS=516.400085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVY3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVY3 SCANS=2491 ADDUCT=[M+NH3+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0159-8903120000-23089ec83e03cbcad62a MS2_EXPLAINED_INTENSITY=0.6616 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 16834.740234375 56.609375 2746.6220703125 57.069969177246094 7137.27734375 57.376686096191406 2744.43896484375 60.08091735839844 6665.0888671875 68.23534393310547 2831.15478515625 69.42217254638672 3280.39794921875 70.06523895263672 9289.8662109375 70.61125946044922 3167.482666015625 71.08563995361328 7523.935546875 73.0285415649414 8954.3583984375 73.52702331542969 3138.0908203125 74.09660339355469 3482.64501953125 74.94159698486328 3152.116455078125 76.02166748046875 7186.92138671875 77.14840698242188 2938.977783203125 81.06991577148438 3722.506103515625 84.04446411132812 87379.0859375 84.08074951171875 6935.49609375 87.044189453125 3325.291015625 89.05982208251953 3734.18359375 92.9543685913086 2847.006103515625 95.08570861816406 5525.09521484375 97.88339233398438 2904.728759765625 98.06019592285156 18769.111328125 102.05503845214844 27595.388671875 104.0707015991211 10071.583984375 104.1070556640625 42365.1171875 104.94464111328125 3094.847412109375 113.21598815917969 3248.58984375 116.07071685791016 45929.78125 119.89991760253906 2832.2646484375 125.26225280761719 2866.250244140625 125.77251434326172 2710.927490234375 129.10240173339844 4215.13525390625 130.10568237304688 4157.90087890625 132.10223388671875 3014.4072265625 141.0247039794922 2694.378173828125 141.43247985839844 2568.139892578125 144.0655059814453 18680.3046875 146.1190643310547 2646.981689453125 149.24583435058594 3124.93115234375 149.56980895996094 2867.597412109375 152.75758361816406 3006.83349609375 162.0762176513672 42373.72265625 175.1189422607422 3751.685546875 195.59336853027344 2757.9833984375 211.45680236816406 3171.13671875 216.81739807128906 2977.021240234375 227.3854217529297 2968.442138671875 235.7550811767578 2730.82666015625 319.5072937011719 2812.074951171875 351.6475830078125 3790.96240234375 354.30035400390625 9618.541015625 368.2792053222656 22836.390625 382.2952880859375 46783.1328125 396.4559020996094 3102.718994140625 436.4841003417969 2673.761962890625 498.3624267578125 36250.82421875 516.3582763671875 28214.130859375 516.3900756835938 49843.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVY4 PEPMASS=516.400208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVY4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVY4 SCANS=2599 ADDUCT=[M+NH3+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-017i-4900020000-5c8df4fd2d4ede93ddca MS2_EXPLAINED_INTENSITY=0.6513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049556732177734 8456.7109375 57.069984436035156 6807.50390625 57.37655258178711 3088.419677734375 60.080875396728516 9204.84375 64.53579711914062 3275.10888671875 66.0602798461914 3027.06689453125 69.84856414794922 2684.425537109375 70.065185546875 11761.3125 71.0855941772461 4058.533447265625 73.02850341796875 9441.69921875 75.40599060058594 2658.039794921875 76.02166748046875 4236.06201171875 79.22518157958984 2757.9248046875 81.06988525390625 3370.12841796875 84.04444885253906 77739.640625 84.08076477050781 3664.5927734375 86.30935668945312 2849.8818359375 91.67426300048828 2861.615478515625 96.33597564697266 3033.45849609375 101.0800552368164 3028.955078125 103.03911590576172 2778.905517578125 104.1070556640625 50823.93359375 113.37205505371094 2701.730712890625 116.07069396972656 50562.22265625 121.65593719482422 2561.970703125 125.07353973388672 2617.2705078125 129.1024932861328 3357.124267578125 132.10220336914062 5516.30419921875 144.06556701660156 36809.1953125 146.4580078125 2783.82666015625 146.51283264160156 3325.63818359375 149.93894958496094 2883.569580078125 157.25738525390625 2769.612060546875 158.0813751220703 9504.4697265625 159.06539916992188 8146.56640625 176.09182739257812 136482.046875 184.06065368652344 6839.677734375 184.44845581054688 3197.106201171875 198.25485229492188 2696.1376953125 218.72181701660156 3368.520751953125 225.46783447265625 2700.638916015625 233.1133270263672 5274.1015625 285.5751037597656 3114.9892578125 296.2588195800781 7655.0654296875 300.140625 3365.999267578125 378.51885986328125 3144.98681640625 471.3432312011719 12041.9765625 516.3580932617188 29060.068359375 516.3898315429688 57825.21484375 516.41015625 3129.763427734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVY5 PEPMASS=514.38429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(31)29-22(19-20-25(32)33)26(34)30-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=CXKPUZZIJQCJFK-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVY5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVY5 SCANS=1526 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-c2a2ffc124d37f8c8d0c MS2_EXPLAINED_INTENSITY=0.8626 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.61003494262695 99777.0859375 56.049530029296875 821128.375 57.06993103027344 580056.8125 57.15382385253906 921895.375 62.657405853271484 116002.28125 62.80926513671875 120347.8671875 67.05425262451172 681124.9375 67.26868438720703 104140.0390625 69.06990814208984 507845.125 69.98925018310547 119114.59375 70.06513214111328 332511.46875 71.08560943603516 331637.3125 72.69242095947266 110940.3984375 79.88255310058594 98749.5078125 81.06993103027344 342873.21875 84.04447174072266 863890.25 84.0774154663086 475378.375 84.08081817626953 53910224.0 84.08501434326172 151702.46875 85.10115051269531 182974.359375 95.0855712890625 363278.09375 100.68010711669922 103254.9921875 101.10737609863281 1066188.5 102.05504608154297 310071.71875 111.0917739868164 594853.0 112.0757827758789 941123.125 124.92293548583984 95528.8515625 129.102294921875 40344720.0 129.10562133789062 231732.984375 130.04998779296875 285308.0 130.08642578125 303165.03125 147.1128692626953 172412.6875 148.06036376953125 572795.1875 166.15890502929688 96534.7578125 195.11289978027344 131452.09375 232.8638458251953 117140.765625 240.13427734375 171309.78125 241.06495666503906 100179.046875 241.4159393310547 105452.328125 250.80482482910156 102102.5546875 256.2633972167969 139526.640625 259.1289978027344 168107.484375 276.1556396484375 638873.875 286.85382080078125 100917.421875 322.3096923828125 155847.90625 349.3213806152344 1548060.0 367.3320007324219 12081409.0 376.44122314453125 99212.515625 385.3420715332031 461056.28125 402.6917419433594 122167.4453125 437.3529968261719 108399.7578125 486.64385986328125 106704.03125 496.3737487792969 742533.875 497.3582763671875 231431.796875 514.3847045898438 15657703.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVY6 PEPMASS=533.357826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)27-21(18-19-23(30)31)25(32)28-24(20(2)3)26(33)34/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t21-,24-/m0/s1 INCHIAUX=WSRPIFLADLUHBP-URXFXBBRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYE SCANS=2556 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-00di-9101000000-7b34f4d2841f1c4f2cc6 MS2_EXPLAINED_INTENSITY=0.9681 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.515708923339844 4359.7099609375 55.05427551269531 219637.890625 56.04951095581055 8478.8125 57.057334899902344 14710.3232421875 57.069923400878906 18761.22265625 57.21990966796875 5099.6328125 58.057193756103516 4325.7197265625 58.788516998291016 4055.728271484375 64.28984832763672 4404.18798828125 69.65727233886719 4769.51025390625 71.08554077148438 17654.37890625 72.08079528808594 2796331.0 72.08289337158203 13679.90234375 72.08344268798828 23419.1015625 74.24809265136719 3841.2236328125 75.250732421875 3839.088134765625 76.22330474853516 4379.12744140625 81.06990814208984 6733.9609375 84.04443359375 217203.046875 84.08081817626953 19028.16015625 85.02848052978516 4303.0576171875 85.10121154785156 12009.3388671875 85.48472595214844 4849.56591796875 95.08551788330078 8580.26953125 99.63113403320312 5396.28369140625 102.05499267578125 84988.53125 103.03904724121094 7069.779296875 115.87442016601562 4051.602783203125 120.83158874511719 4179.69677734375 121.35894012451172 4370.91943359375 129.10223388671875 12961.6826171875 130.04995727539062 82249.5546875 141.8863067626953 3927.387939453125 144.7602996826172 4173.50341796875 147.53419494628906 4115.271484375 148.06048583984375 489354.84375 162.18641662597656 4090.26513671875 177.6270294189453 4292.1044921875 208.37168884277344 4372.2734375 217.4647216796875 4044.663818359375 230.1787109375 5154.3681640625 230.52008056640625 4057.96142578125 239.73609924316406 4281.16162109375 247.12890625 7417.6181640625 261.5574645996094 4175.2724609375 265.5198974609375 4297.2373046875 310.310546875 315822.4375 338.2915954589844 6703.2060546875 338.3053894042969 329114.46875 423.4379577636719 4373.5859375 485.41302490234375 5085.9609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYF PEPMASS=485.35791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C16_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Val (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)27-21(18-19-23(30)31)25(32)28-24(20(2)3)26(33)34/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t21-,24-/m0/s1 INCHIAUX=WSRPIFLADLUHBP-URXFXBBRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYF SCANS=2763 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-0059-5900000000-c5a4fd24b9543b60fa59 MS2_EXPLAINED_INTENSITY=0.9047 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0078125 2680.7001953125 55.06797409057617 3151.178466796875 55.847557067871094 2807.78564453125 56.049537658691406 31745.98046875 57.06998062133789 8331.029296875 59.50381088256836 3625.04736328125 60.00846481323242 2605.18505859375 61.269920349121094 2631.62451171875 62.78847885131836 3358.426025390625 62.790836334228516 3086.576904296875 64.8322525024414 2779.165283203125 72.08088684082031 12600.974609375 72.97408294677734 2543.099853515625 74.74231719970703 2719.42822265625 76.2553939819336 3229.1201171875 84.04446411132812 183374.953125 87.04417419433594 4399.83349609375 89.0598373413086 7553.02001953125 90.60613250732422 2794.87109375 96.17121887207031 2887.07666015625 98.06016540527344 7555.64501953125 98.52095794677734 3538.576416015625 99.04411315917969 3327.3369140625 103.03914642333984 3931.50537109375 108.79405975341797 2955.744873046875 113.74778747558594 3196.31640625 116.07071685791016 112563.84375 116.07331848144531 6069.447265625 127.03917694091797 3419.40478515625 133.0862579345703 3972.754150390625 144.0656280517578 65082.46484375 144.06907653808594 5515.2939453125 158.08131408691406 12520.0263671875 159.06521606445312 13805.9658203125 160.433837890625 3026.909423828125 162.60226440429688 2791.031005859375 176.09185791015625 279308.78125 200.2915496826172 2875.65576171875 211.1573028564453 2805.579833984375 220.8287353515625 2879.84521484375 247.12905883789062 6026.62451171875 282.2799377441406 4786.74609375 310.274169921875 7076.30908203125 338.30560302734375 3724.014404296875 376.4587707519531 3641.010009765625 389.5552978515625 2995.938232421875 468.36090087890625 4098.50439453125 474.99249267578125 3252.200439453125 487.9522399902344 3141.594970703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYG PEPMASS=372.260498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O4/c1-3-4-5-6-7-10-14(23)21-12(2)15(24)22-13(16(25)26)9-8-11-20-17(18)19/h12-13H,3-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=CWALKTCOYBTAQG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYG SCANS=716 ADDUCT=[M+H]+ EXACTMASS=371.25325 FORMULA=C17H33N5O4 SPLASH=splash10-00di-9716000000-f95d24bb80cbafe762f9 MS2_EXPLAINED_INTENSITY=0.7573 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434799194336 565192.125 56.04953384399414 171316.921875 57.06993865966797 3020272.0 60.05569076538086 1110390.75 65.54283905029297 116674.5703125 67.05430603027344 419488.90625 69.06999969482422 145906.296875 70.06340026855469 127770.671875 70.063720703125 172774.8125 70.06519317626953 9752349.0 70.37510681152344 119312.59375 71.0491943359375 617801.125 71.06855773925781 118974.8828125 71.6552734375 101416.7265625 72.0808334350586 11768746.0 72.53519439697266 101613.9375 77.08651733398438 86148.734375 83.74050903320312 91610.890625 84.08082580566406 15206146.0 85.06482696533203 111336.7421875 85.07606506347656 133781.609375 85.53179168701172 100639.6171875 86.0255355834961 106229.7109375 88.07582092285156 130331.3046875 88.68169403076172 107840.2421875 90.05509948730469 176765.59375 95.06044006347656 1110443.375 96.41339874267578 103076.09375 97.07618713378906 660066.375 97.109130859375 94093.84375 98.06017303466797 232985.515625 101.10742950439453 299073.5625 107.9911880493164 100805.34375 109.1012954711914 325154.625 111.09184265136719 226182.515625 112.07575988769531 267570.90625 112.08708190917969 2998003.25 113.0710678100586 417798.3125 114.06637573242188 290341.0625 114.10279083251953 641918.875 115.08674621582031 1778320.875 116.07076263427734 1584190.625 126.08087158203125 97552.0546875 127.1119384765625 276444.84375 129.10240173339844 13914819.0 130.08642578125 2424038.5 130.09762573242188 723631.4375 138.17466735839844 99454.6875 140.08203125 191746.28125 141.10252380371094 235410.8125 142.97792053222656 117534.03125 144.138427734375 1435825.375 147.11012268066406 74660.6640625 147.11294555664062 4190015.0 157.1083526611328 184210.609375 158.09249877929688 2281615.5 166.0972900390625 167651.21875 170.08139038085938 171462.828125 175.1155548095703 59480.75390625 175.11911010742188 2945552.5 186.1238555908203 228649.5 187.1080322265625 255459.578125 198.1490936279297 282664.90625 198.18531799316406 786939.8125 199.17601013183594 103115.890625 207.56878662109375 88210.375 210.18548583984375 224942.640625 212.10340881347656 213979.953125 226.1802215576172 484922.71875 229.12991333007812 448841.9375 237.1963653564453 727981.9375 238.1916046142578 402588.71875 241.1915283203125 184282.328125 242.17532348632812 429376.03125 246.18148803710938 350630.34375 248.9672088623047 121307.578125 255.20068359375 58345.3359375 255.20700073242188 3244135.75 266.1864929199219 693496.625 267.58038330078125 137705.9375 273.2176513671875 422144.28125 283.21331787109375 751913.5 284.19732666015625 538894.6875 301.22369384765625 3202320.0 313.2120666503906 177890.765625 339.48809814453125 105931.859375 354.25030517578125 241522.671875 354.2751770019531 184809.515625 355.23406982421875 172616.8125 362.5500183105469 101576.8671875 366.0815124511719 97914.3125 372.26092529296875 21637486.0 372.2850646972656 6582902.5 376.3962097167969 123221.515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYH PEPMASS=353.218369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-15(22)20-12(2)16(23)21-14(17(24)25)9-13-10-18-11-19-13/h10-12,14H,3-9H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,14-/m0/s1 INCHIAUX=CLEKGJVCTSILIW-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYH SCANS=721 ADDUCT=[M+H]+ EXACTMASS=352.21106 FORMULA=C17H28N4O4 SPLASH=splash10-03di-1921000000-445a305166a31ca2305b MS2_EXPLAINED_INTENSITY=0.8834 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.461971282958984 44309.9375 56.77070999145508 46132.5703125 57.06993103027344 962542.5 61.139347076416016 46810.3359375 67.05431365966797 99856.515625 67.70428466796875 50161.4296875 69.68856048583984 44999.75390625 82.05259704589844 98206.296875 83.06040954589844 1687151.75 85.02777099609375 51173.5 91.64861297607422 50911.890625 92.34468841552734 51221.6875 93.0447769165039 1259908.125 95.0604248046875 1573238.125 109.06344604492188 67763.9375 109.07613372802734 71399.3125 110.06636047363281 56728.34765625 110.0669937133789 60368.8046875 110.07129669189453 23398490.0 110.07653045654297 90402.671875 111.05525207519531 129307.5 121.03965759277344 47513.0 122.0714111328125 45193.09375 123.39942169189453 44012.98046875 127.1118392944336 177899.953125 128.28636169433594 51668.01171875 129.66510009765625 50803.421875 136.08705139160156 317497.3125 156.07684326171875 9874228.0 159.37347412109375 45410.0390625 163.5491180419922 53768.515625 164.08175659179688 80932.171875 166.06124877929688 125180.0234375 170.09262084960938 91481.03125 170.15428161621094 66436.1796875 173.62908935546875 48566.00390625 177.80825805664062 46289.09375 181.10848999023438 232608.078125 192.0767822265625 189353.078125 195.77859497070312 51307.29296875 197.16549682617188 51637.66015625 198.14894104003906 72512.6328125 209.1034393310547 506901.53125 210.08779907226562 51190.66796875 220.18106079101562 69138.6484375 227.1073455810547 72695.3359375 227.11407470703125 949346.3125 236.17588806152344 2519734.0 264.1708679199219 3646439.5 282.1816711425781 146545.46875 291.21820068359375 108177.7265625 335.2080993652344 606430.1875 353.218505859375 5461026.5 353.23333740234375 89207.1171875 380.7158508300781 45552.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYI PEPMASS=329.24345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H32N2O4/c1-5-7-8-9-10-11-14(20)18-13(4)16(21)19-15(17(22)23)12(3)6-2/h12-13,15H,5-11H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=HRQMHMTXBRTSCN-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYI SCANS=884 ADDUCT=[M+H]+ EXACTMASS=328.23621 FORMULA=C17H32N2O4 SPLASH=splash10-000i-9320000000-1e52ac18e8c683ec06b1 MS2_EXPLAINED_INTENSITY=0.9503 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 32763.41796875 56.355594635009766 18972.12109375 57.06995391845703 891902.9375 59.04924392700195 23350.337890625 64.15770721435547 19526.736328125 65.37403106689453 19174.357421875 65.9426040649414 21131.666015625 67.05426025390625 59651.30859375 67.97055053710938 20079.1328125 68.252685546875 19832.16796875 69.0699462890625 304573.71875 70.065185546875 167916.625 70.1996841430664 20735.982421875 72.1087417602539 20066.318359375 74.06010437011719 39770.14453125 76.24197387695312 20596.388671875 77.44049072265625 20353.974609375 80.34567260742188 20300.814453125 84.04446411132812 31376.720703125 84.08085632324219 113109.3203125 84.23815155029297 20527.12890625 86.09647369384766 6645783.5 86.0995101928711 28960.41015625 86.09992980957031 23939.703125 86.11709594726562 22444.498046875 90.05498504638672 35200.45703125 99.47545623779297 21472.138671875 102.78924560546875 20365.279296875 106.24817657470703 19884.13671875 109.101318359375 54376.28515625 110.07132720947266 48512.0390625 111.65740203857422 21974.08203125 114.06493377685547 20541.88671875 116.03446960449219 32704.962890625 123.21487426757812 20645.091796875 125.0503921508789 20342.876953125 127.1119155883789 222300.15625 129.1024627685547 62405.52734375 132.10208129882812 1035254.6875 135.146728515625 21540.62890625 138.78887939453125 16567.896484375 157.13368225097656 57478.72265625 168.0159149169922 21259.283203125 170.15408325195312 411119.25 185.09242248535156 58355.078125 198.14051818847656 31771.826171875 198.14906311035156 1549054.75 201.21937561035156 21654.74609375 203.13917541503906 113891.5859375 205.157470703125 20591.375 212.19601440429688 19418.310546875 212.20111083984375 1487362.625 228.1596221923828 36307.1875 240.196044921875 914114.875 256.150390625 23259.884765625 269.7742614746094 23067.126953125 286.34075927734375 23438.935546875 311.19683837890625 122172.484375 312.16455078125 20008.4140625 329.2078552246094 82857.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYJ PEPMASS=344.254444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYJ SCANS=692 ADDUCT=[M+H]+ EXACTMASS=343.24711 FORMULA=C17H33N3O4 SPLASH=splash10-003r-7922000000-7b550287b1ab48509bc9 MS2_EXPLAINED_INTENSITY=0.8582 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.87849807739258 47258.72265625 56.04951858520508 280074.75 57.069942474365234 1730998.375 65.07081604003906 52889.66796875 67.05428314208984 247123.6875 69.0699462890625 158056.15625 69.13333892822266 50397.01171875 70.06519317626953 198620.640625 72.08084106445312 80411.4609375 83.06037902832031 82058.84375 84.0444564819336 454027.0 84.07736206054688 95913.8671875 84.08080291748047 16866098.0 85.0648193359375 116497.6796875 95.22523498535156 47900.71875 101.07106018066406 61686.4296875 101.10741424560547 463552.625 102.09150695800781 49947.48828125 102.48540496826172 59343.5703125 107.89524841308594 51553.7421875 109.10128784179688 171297.734375 111.09171295166016 243560.171875 112.07577514648438 441688.5625 126.1280288696289 110395.671875 127.11195373535156 220649.359375 127.12281799316406 57324.36328125 129.09605407714844 73093.4921875 129.10238647460938 14892999.0 130.0499725341797 238213.0625 130.08322143554688 62725.68359375 130.08641052246094 1957118.375 131.09765625 48082.4375 144.13845825195312 211499.640625 147.07655334472656 192749.578125 147.11294555664062 2991156.0 155.11785888671875 73228.265625 155.63916015625 51447.00390625 170.15396118164062 134338.390625 175.11953735351562 60261.1875 175.1743927001953 51485.1171875 198.1490478515625 348632.75 200.1395263671875 92044.9609375 201.1237335205078 135887.96875 210.185302734375 247135.65625 213.14991760253906 50793.79296875 218.15017700195312 425285.65625 234.533935546875 48470.17578125 237.19625854492188 621662.125 245.1607666015625 101138.046875 253.2441864013672 57863.359375 255.17047119140625 68370.8984375 255.20701599121094 3388097.25 273.21746826171875 461579.4375 308.29107666015625 57450.66796875 326.243408203125 245390.703125 327.2275085449219 74058.2265625 344.18939208984375 66393.578125 344.23028564453125 191964.75 344.2546691894531 6897366.5 344.26873779296875 89600.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYK PEPMASS=330.238809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYK SCANS=682 ADDUCT=[M+NH3+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-003r-9812000000-9c09356a8a5d2962c0a4 MS2_EXPLAINED_INTENSITY=0.8622 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.8903694152832 47009.7890625 51.75991439819336 49035.85546875 54.23244857788086 48650.4453125 55.054237365722656 68547.3203125 56.04955291748047 261673.421875 57.0699348449707 2378907.0 60.24422836303711 47017.046875 61.33183670043945 44588.0 64.45833587646484 43886.32421875 67.05427551269531 395400.125 69.06993865966797 396000.1875 70.06519317626953 194699.890625 70.98936462402344 51063.69921875 75.85511016845703 56780.91015625 81.87889099121094 45472.83203125 82.06519317626953 53550.84375 82.57791137695312 51274.74609375 83.06043243408203 138692.25 83.88883972167969 43657.09375 84.04446411132812 271001.71875 84.07794952392578 86740.4921875 84.08079528808594 19056620.0 84.08424377441406 65719.7734375 84.10124206542969 60606.05078125 85.06485748291016 148372.6875 86.09647369384766 514747.4375 88.07575988769531 60223.8828125 90.79851531982422 49089.42578125 92.2002182006836 45779.94140625 94.31883239746094 41497.03515625 98.20695495605469 44800.0234375 101.07107543945312 70086.9765625 101.1073989868164 484158.4375 101.43797302246094 43774.359375 102.09152221679688 56389.39453125 108.36883544921875 42303.828125 109.10132598876953 311929.96875 110.18653869628906 51329.41796875 111.09160614013672 250809.375 111.79199981689453 49381.50390625 112.0758285522461 497848.09375 116.07085418701172 55465.7890625 126.12789154052734 106553.8828125 127.11196899414062 499645.5 129.1023712158203 17259874.0 129.1088409423828 82549.90625 129.1411590576172 57989.34765625 129.40249633789062 43618.4140625 130.0500030517578 218378.625 130.08644104003906 1262657.75 141.10244750976562 71537.8125 144.1384735107422 196633.171875 147.07662963867188 179955.65625 147.11293029785156 1194915.625 147.1166229248047 51813.4296875 156.1383514404297 85898.9453125 169.09713745117188 71213.4609375 184.13327026367188 102104.6796875 186.12384033203125 120092.6015625 187.1077423095703 299266.125 189.1970977783203 44775.41796875 199.1444091796875 199079.25 204.13449096679688 607307.4375 210.18539428710938 293302.0625 212.70388793945312 43870.0546875 227.21234130859375 59150.58203125 237.19635009765625 671027.625 249.3958282470703 47266.453125 255.17056274414062 110819.4375 255.2069854736328 3418301.75 260.2445068359375 60773.9453125 273.2174377441406 69552.984375 312.22808837890625 254188.140625 312.3539123535156 44713.37890625 313.2126770019531 203135.21875 330.213623046875 204461.515625 330.239013671875 6842675.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYL PEPMASS=295.20163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYL SCANS=6194 ADDUCT=[M-H2O+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-0udr-1920000000-0796be1bfb4f4f7d1223 MS2_EXPLAINED_INTENSITY=0.695 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.030860900878906 2582.860595703125 51.55080032348633 2656.308349609375 53.60201644897461 2946.451904296875 56.84507751464844 2378.255126953125 58.79185485839844 3005.466064453125 62.30133056640625 2741.77783203125 63.74738693237305 2833.21484375 66.5550765991211 2460.8681640625 72.0808334350586 29018.798828125 80.04956817626953 10399.0322265625 81.67488098144531 2430.34326171875 84.14815521240234 2321.951171875 84.89651489257812 2741.07421875 90.97675323486328 12229.4755859375 99.94570922851562 2954.97314453125 100.10993194580078 3436.1884765625 100.11217498779297 155645.265625 101.4554443359375 2849.233154296875 108.04449462890625 4997.5859375 109.28809356689453 2585.4609375 113.63899230957031 3173.771484375 125.74162292480469 2915.19580078125 126.0551528930664 21228.853515625 134.97940063476562 2754.46923828125 136.03945922851562 83182.0078125 136.0426483154297 5012.2841796875 136.43605041503906 2554.900634765625 154.71774291992188 3028.3857421875 158.96400451660156 5127.5439453125 164.92074584960938 5866.1484375 170.477783203125 3262.296142578125 178.08644104003906 53397.46875 179.21385192871094 2694.5859375 180.06552124023438 21298.87890625 194.60107421875 3236.7109375 199.6257781982422 3215.735107421875 201.70216369628906 2673.922119140625 222.11257934570312 31363.109375 232.54464721679688 2657.289306640625 252.8173828125 2599.570068359375 268.829345703125 3285.365234375 295.2017517089844 67084.3671875 308.6801452636719 3090.63330078125 312.69677734375 2759.5615234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYM PEPMASS=315.22781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)17-12(4)15(20)18-14(11(2)3)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BUMKVLFZJYITRT-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYM SCANS=844 ADDUCT=[M+H]+ EXACTMASS=314.22056 FORMULA=C16H30N2O4 SPLASH=splash10-000i-9410000000-f52df0b6cd2894350477 MS2_EXPLAINED_INTENSITY=0.941 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426788330078 136684.1875 57.069942474365234 1241380.125 57.13114547729492 21168.734375 58.065162658691406 30929.759765625 61.580955505371094 20093.666015625 62.31391525268555 25693.42578125 62.39869689941406 18268.509765625 67.05425262451172 70250.921875 69.0699462890625 310611.6875 70.06517791748047 62730.23828125 72.08082580566406 2304732.0 85.5564956665039 22181.927734375 85.5932846069336 20244.12109375 86.09646606445312 6696841.5 87.9942855834961 20791.119140625 89.05426788330078 20837.84765625 90.05498504638672 34083.72265625 91.05432891845703 20967.833984375 93.22164154052734 21224.0 94.08274841308594 22520.87890625 96.04055786132812 19516.255859375 98.95345306396484 19694.685546875 106.26697540283203 19473.943359375 109.10127258300781 93993.5703125 109.97213745117188 23560.998046875 110.11446380615234 18872.4765625 117.43115234375 20022.68359375 118.06532287597656 194842.875 118.08642578125 132688.609375 121.0512924194336 21458.091796875 127.11190032958984 428217.9375 132.10205078125 1518172.875 143.11802673339844 276929.25 144.08096313476562 93799.578125 147.19598388671875 19923.544921875 149.01596069335938 21934.40234375 151.8894805908203 20675.130859375 156.13841247558594 166902.53125 157.08895874023438 24343.669921875 158.70343017578125 25512.6328125 170.1541290283203 88915.2578125 171.07664489746094 29864.224609375 171.09214782714844 37381.328125 171.11277770996094 38027.61328125 172.09951782226562 60620.4296875 184.13336181640625 610880.375 184.1373291015625 15407.751953125 189.12344360351562 299840.46875 195.2729034423828 21154.638671875 198.1490478515625 346992.53125 198.18544006347656 476702.6875 210.8758544921875 20546.552734375 212.2010955810547 1060622.25 212.7141876220703 20546.037109375 226.180419921875 344010.40625 240.1959991455078 607832.75 271.2174072265625 136327.828125 275.67840576171875 20517.5546875 295.1807861328125 20404.0234375 299.53167724609375 25792.2265625 315.1921081542969 94692.0625 315.2070007324219 223772.75 315.2265625 25679.587890625 315.2386474609375 22903.9921875 316.1947326660156 21464.087890625 322.3026428222656 23786.1171875 323.5608825683594 26412.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYN PEPMASS=457.324706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H40N8O4/c1-2-3-4-5-6-11-16(29)27-14(9-7-12-25-19(21)22)17(30)28-15(18(31)32)10-8-13-26-20(23)24/h14-15H,2-13H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1 INCHIAUX=FRJSOHDHBHRGQL-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYN SCANS=658 ADDUCT=[M+H]+ EXACTMASS=456.31725 FORMULA=C20H40N8O4 SPLASH=splash10-0a4i-8911800000-da8a4b16cac176868595 MS2_EXPLAINED_INTENSITY=0.7251 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.81396484375 129876.8984375 50.81956100463867 12311.646484375 53.819541931152344 6842.40673828125 55.0291862487793 11690.1171875 55.05431365966797 14504.0166015625 56.049537658691406 15825.49609375 57.06993865966797 251352.296875 57.133209228515625 7207.8115234375 60.055694580078125 246648.484375 67.0543212890625 36035.4453125 67.71842956542969 8048.8466796875 68.04953002929688 25924.19921875 69.62787628173828 7264.6455078125 70.06517028808594 1854210.75 70.06753540039062 10470.58203125 70.93295288085938 7761.265625 71.0491714477539 110432.203125 72.08084106445312 209819.96875 74.23529815673828 6997.384765625 74.67650604248047 7676.51904296875 75.75587463378906 7949.810546875 78.12425231933594 7554.90283203125 82.065185546875 14742.5576171875 83.06034851074219 9517.578125 84.0444564819336 25633.390625 84.07848358154297 9881.9072265625 84.08082580566406 619529.75 85.07611846923828 43848.84765625 88.07572937011719 34374.8046875 95.06044006347656 172275.671875 97.07608032226562 163753.078125 98.0601806640625 54755.6484375 98.36394500732422 7383.0078125 99.09175872802734 26744.5546875 100.07559204101562 8804.080078125 101.10746765136719 16284.529296875 103.20646667480469 6605.9873046875 109.10127258300781 25628.33984375 110.0714111328125 30058.13671875 112.07584381103516 16443.826171875 112.08705139160156 596723.75 113.0710678100586 83752.5 114.10270690917969 191062.484375 115.08673858642578 555842.875 116.07076263427734 309566.4375 126.12794494628906 21244.892578125 127.11184692382812 31599.845703125 129.10240173339844 270107.65625 130.08645629882812 65425.84375 130.0976104736328 198366.484375 133.0973358154297 14311.2314453125 137.0824432373047 9194.85546875 139.0978546142578 20217.28515625 140.08184814453125 52605.39453125 144.1383819580078 235190.78125 147.11280822753906 47873.96875 148.7712860107422 7210.32275390625 155.57020568847656 6587.7705078125 156.07676696777344 9381.423828125 157.10855102539062 58845.515625 158.092529296875 329799.46875 164.27597045898438 7534.1611328125 175.1190643310547 958413.6875 177.10238647460938 55116.68359375 192.11338806152344 11728.5947265625 195.14923095703125 7589.48193359375 195.18565368652344 10562.564453125 196.0719757080078 7888.951171875 198.18545532226562 9741.97265625 201.09829711914062 10473.4677734375 201.8159637451172 8648.2119140625 203.17550659179688 18888.517578125 212.1395721435547 13836.42578125 219.12451171875 11029.1103515625 222.1968231201172 37923.59375 223.18081665039062 31335.619140625 223.4353485107422 7696.3310546875 224.16500854492188 9209.1396484375 225.1962890625 6862.94482421875 236.15103149414062 20057.150390625 237.13485717773438 18657.234375 238.11895751953125 10568.9033203125 238.1914520263672 47105.8828125 241.19114685058594 66749.0390625 242.17518615722656 70700.734375 244.53692626953125 6925.4013671875 245.1569366455078 8380.2109375 254.1614990234375 25854.8203125 255.14541625976562 13085.84765625 255.20687866210938 14992.5205078125 259.32147216796875 6889.79296875 262.1339111328125 7370.94287109375 266.1864013671875 18065.470703125 267.2178649902344 10636.39453125 280.1409606933594 7643.298828125 283.2131042480469 128500.609375 284.19732666015625 42932.046875 286.1896667480469 7523.86474609375 297.1673889160156 21614.18359375 300.2394714355469 20536.673828125 301.2236633300781 485003.90625 329.2810974121094 15294.55078125 347.70611572265625 7622.0185546875 362.25537109375 9527.8896484375 379.28179931640625 13600.9638671875 397.2923583984375 116351.5078125 398.27642822265625 27489.568359375 401.3121643066406 57256.12890625 402.6093444824219 6897.7861328125 415.302734375 51666.33203125 422.2876281738281 21088.638671875 439.3143005371094 327268.21875 440.2982177734375 137178.328125 440.3157653808594 12416.4013671875 457.2834777832031 17262.423828125 457.3246765136719 3121807.5 457.3747253417969 362151.0 458.2642517089844 9178.939453125 458.3279113769531 8713.4208984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYO PEPMASS=415.266224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N6O5/c1-2-3-4-5-6-9-15(26)23-12(8-7-10-22-18(20)21)16(27)24-13(17(28)29)11-14(19)25/h12-13H,2-11H2,1H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-/m0/s1 INCHIAUX=QDZSCTZZZPDLJG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYO SCANS=677 ADDUCT=[M+H]+ EXACTMASS=414.25907 FORMULA=C18H34N6O5 SPLASH=splash10-014i-9611800000-aa04262b66ae8a405d01 MS2_EXPLAINED_INTENSITY=0.657 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.16587829589844 55002.421875 52.44950866699219 50087.36328125 52.542762756347656 54137.28515625 52.795738220214844 56569.8984375 57.06995391845703 1870893.875 57.76765441894531 53874.578125 58.37799072265625 56847.5234375 59.049217224121094 64327.50390625 60.05570602416992 891631.4375 61.44900894165039 54079.43359375 67.05423736572266 281048.96875 68.04946899414062 63177.125 70.02879333496094 521350.875 70.06519317626953 7203165.5 71.0491943359375 649762.125 72.0808334350586 783021.0625 74.02372741699219 66140.5703125 78.84569549560547 54448.71875 81.03353881835938 77599.4375 84.04434204101562 76161.203125 84.08087158203125 298143.65625 85.07603454589844 93792.7421875 87.05535125732422 3411278.75 87.05709075927734 124644.671875 87.74151611328125 73849.0390625 88.03938293457031 1136553.0 88.07573699951172 136332.828125 93.79313659667969 52374.55078125 95.06046295166016 766636.75 97.07612609863281 523418.0625 98.0237045288086 225961.625 98.03498077392578 68232.6328125 98.06015014648438 157445.40625 98.74708557128906 61855.22265625 105.20631408691406 58899.90234375 109.10127258300781 192180.53125 110.02384185791016 129196.28125 110.0714340209961 430780.46875 111.0746841430664 77347.78125 112.08709716796875 2006828.75 113.07110595703125 335522.40625 114.10279083251953 634166.1875 115.05033874511719 124385.5703125 115.0867691040039 1265985.125 116.07080078125 1170214.0 125.0711898803711 112977.890625 127.11193084716797 432692.84375 129.1024169921875 228201.21875 130.09767150878906 684230.625 133.0609588623047 481787.53125 139.08665466308594 62737.73046875 140.08200073242188 112962.3671875 141.06585693359375 103943.09375 143.08164978027344 66447.453125 144.13844299316406 688577.5 150.05508422851562 209204.0 151.08670043945312 91367.7109375 157.07220458984375 136564.1875 157.1085968017578 79211.640625 157.9532928466797 65456.9375 158.09255981445312 1200342.5 161.0923309326172 119067.8046875 164.0818634033203 83619.5 167.08152770996094 101922.65625 171.07640075683594 79618.4765625 175.119140625 2247859.5 183.12423706054688 100100.5625 184.10777282714844 64886.76171875 184.52734375 59754.69921875 190.11355590820312 54973.77734375 192.07669067382812 57659.21484375 192.84518432617188 61599.859375 195.07635498046875 161217.140625 195.94485473632812 60138.859375 196.0605926513672 318006.34375 196.0719451904297 457046.71875 207.67477416992188 54226.984375 209.1033935546875 117847.0234375 210.69496154785156 56193.9296875 211.8685760498047 58156.53125 212.10325622558594 109654.4609375 213.0873565673828 394158.25 219.47821044921875 54395.07421875 223.1808624267578 71958.5234375 225.08042907714844 59040.4609375 237.09866333007812 79466.09375 238.08248901367188 248983.171875 238.1913604736328 107598.2578125 241.15476989746094 431300.03125 241.1912841796875 110110.25 242.1751708984375 151979.53125 255.1095428466797 409806.5 264.17108154296875 82602.2109375 265.711181640625 64980.5 266.1863098144531 261593.0625 272.13580322265625 247327.125 283.21307373046875 695730.125 283.99542236328125 59981.0 284.197509765625 134466.015625 289.39190673828125 61590.921875 301.2237243652344 1238830.375 314.0229797363281 68037.09375 326.25592041015625 179612.703125 356.2184753417969 75296.34375 381.213623046875 191903.09375 389.8399658203125 61973.16796875 397.2562255859375 326785.75 398.2402038574219 1190858.5 399.9820556640625 56464.328125 415.26666259765625 18861100.0 415.29534912109375 167225.96875 415.32550048828125 62003.9609375 416.25091552734375 549928.3125 416.2685241699219 99501.6328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYP PEPMASS=430.266113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N5O6/c1-2-3-4-5-6-9-15(25)23-13(8-7-12-22-19(20)21)17(28)24-14(18(29)30)10-11-16(26)27/h13-14H,2-12H2,1H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,20,21,22)/t13-,14-/m0/s1 INCHIAUX=VGQOIFRQYRERMK-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYP SCANS=701 ADDUCT=[M+H]+ EXACTMASS=429.25873 FORMULA=C19H35N5O6 SPLASH=splash10-001i-9710800000-983b922c2d43e33a27bf MS2_EXPLAINED_INTENSITY=0.6448 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.91585159301758 50018.71484375 55.02918243408203 49571.68359375 56.049556732177734 202398.265625 57.06995391845703 1509823.25 58.068172454833984 43359.6328125 60.05571746826172 908279.25 60.34849166870117 40100.01171875 62.92292785644531 46529.05859375 63.115352630615234 43928.11328125 63.42729949951172 47490.56640625 65.4006576538086 39997.49609375 65.78579711914062 46697.19140625 67.0543212890625 144422.078125 68.0495376586914 73760.0078125 70.06520080566406 6719690.0 70.58007049560547 43581.66015625 71.04922485351562 504243.5 71.0685806274414 354088.46875 72.08086395263672 691793.875 74.06011962890625 76094.3515625 81.30908966064453 41491.14453125 83.06047058105469 205794.25 84.04446411132812 3089728.25 84.06373596191406 52372.5234375 84.08084869384766 458311.9375 85.0284423828125 67799.34375 85.04784393310547 149595.328125 85.076171875 62759.42578125 85.084228515625 104562.8046875 88.07575988769531 164925.40625 88.07958984375 40466.94921875 91.61971282958984 39750.4296875 95.06048583984375 759025.8125 97.07609558105469 399785.8125 98.0601806640625 229216.140625 100.85723114013672 42619.48046875 101.07100677490234 76687.53125 102.05509185791016 2282189.0 105.45116424560547 53705.5546875 109.10118865966797 109407.875 110.07140350341797 179514.21875 112.08708953857422 2039063.125 112.68097686767578 40193.38671875 113.07103729248047 345047.90625 113.09042358398438 85073.828125 114.10273742675781 447641.03125 115.08677673339844 1179222.0 116.07081604003906 1331346.75 116.09015655517578 75320.2578125 117.07402038574219 95971.109375 126.12788391113281 78037.4921875 127.11180877685547 97991.984375 128.17214965820312 40973.79296875 129.06591796875 54829.5703125 129.10240173339844 292429.78125 130.05007934570312 325728.3125 130.09768676757812 644021.9375 130.105712890625 44762.91796875 134.890869140625 38692.7421875 140.08193969726562 136672.34375 141.06614685058594 64249.49609375 144.13848876953125 956164.6875 145.1417236328125 115676.984375 147.0766143798828 103460.703125 148.06060791015625 178858.578125 154.06129455566406 152694.1875 157.1085662841797 102251.671875 158.09254455566406 1182452.75 159.09600830078125 46015.7109375 163.1065216064453 42541.515625 175.11915588378906 1833465.75 175.12403869628906 70698.1328125 176.1226043701172 124818.6953125 181.09738159179688 66267.078125 182.08139038085938 70125.296875 196.17002868652344 65572.4140625 199.10755920410156 50093.5078125 206.09262084960938 53200.4921875 208.33914184570312 45360.73046875 223.18092346191406 74671.8515625 224.1027374267578 37986.18359375 226.50448608398438 41249.875 227.10317993164062 137777.875 228.15982055664062 42668.02734375 238.19186401367188 143332.453125 241.1299285888672 66583.9140625 241.1914825439453 209632.0625 242.1752166748047 228812.484375 245.11390686035156 80623.6484375 249.58851623535156 41789.04296875 252.0981903076172 62985.609375 255.17062377929688 46424.0625 256.1546630859375 167139.890625 256.1743469238281 68322.46875 266.1867980957031 278768.71875 269.1248474121094 99204.546875 283.2134094238281 415321.34375 284.1971740722656 229786.671875 284.2170715332031 70564.453125 287.1351623535156 265277.375 300.7741394042969 40277.109375 301.2237548828125 1277990.125 302.2269592285156 242370.015625 412.25628662109375 118450.203125 413.2396545410156 54400.65234375 430.2286376953125 76397.984375 430.2667236328125 13801884.0 430.2859802246094 2488415.25 430.32391357421875 415984.46875 437.8765869140625 51592.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYQ PEPMASS=429.28188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N6O5/c1-2-3-4-5-6-9-16(27)24-13(8-7-12-23-19(21)22)17(28)25-14(18(29)30)10-11-15(20)26/h13-14H,2-12H2,1H3,(H2,20,26)(H,24,27)(H,25,28)(H,29,30)(H4,21,22,23)/t13-,14-/m0/s1 INCHIAUX=NKASEJASEDBQOI-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYQ SCANS=676 ADDUCT=[M+H]+ EXACTMASS=428.27472 FORMULA=C19H36N6O5 SPLASH=splash10-004i-8710900000-755fa2d669a931c77bb1 MS2_EXPLAINED_INTENSITY=0.6712 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.103004455566406 121314.953125 52.800411224365234 122059.890625 54.56489562988281 103784.625 55.029144287109375 179616.3125 56.049537658691406 226561.875 57.0699462890625 3231330.0 59.110836029052734 114606.0 60.05568313598633 2035085.0 61.47464370727539 105824.2578125 62.32282638549805 98585.265625 65.62255096435547 104291.578125 66.94915771484375 120698.78125 67.05426025390625 225074.03125 68.04954528808594 152864.75 70.06343078613281 113642.6484375 70.06517791748047 16202306.0 71.04920959472656 851339.3125 71.22498321533203 95948.828125 72.08084106445312 1859053.0 78.28724670410156 125478.9765625 82.0652084350586 228719.03125 83.06044006347656 2786007.5 84.04444122314453 8510931.0 84.0808334350586 6448835.5 85.02845764160156 214963.03125 88.07569885253906 445130.96875 88.36478424072266 127743.3515625 89.56646728515625 106066.0 95.0604476928711 1881847.25 95.39446258544922 103330.90625 97.07610321044922 1127854.375 98.06012725830078 738750.3125 99.09185791015625 151774.921875 101.07107543945312 1514381.625 101.1074447631836 152549.1875 102.0550765991211 455110.15625 109.10131072998047 226592.90625 110.0714340209961 251896.265625 112.07584381103516 171460.5625 112.08705139160156 5578952.5 113.071044921875 660786.9375 114.05524444580078 176125.90625 114.10271453857422 1386208.625 115.08673858642578 3420437.0 116.06816101074219 162397.5625 116.07077026367188 3145098.75 118.8720703125 128018.671875 124.59590148925781 104330.703125 127.11185455322266 625610.25 128.08206176757812 114294.09375 129.0659637451172 335503.65625 129.10243225097656 2427675.0 130.050048828125 2900093.25 130.08621215820312 176274.703125 130.09765625 1490154.875 134.3523406982422 114880.6640625 140.08206176757812 352386.3125 141.0658416748047 174102.140625 144.13534545898438 82509.171875 144.138427734375 4928555.5 147.07650756835938 1599172.375 147.11294555664062 164436.1875 154.06130981445312 394282.9375 154.09796142578125 137007.828125 157.10845947265625 364472.09375 158.09254455566406 2974083.0 159.93003845214844 109299.1015625 161.2837371826172 114008.7890625 163.5651092529297 106950.8125 175.1190948486328 5393573.0 181.09750366210938 208493.734375 208.10836791992188 112527.4375 210.1492462158203 206903.671875 222.1969451904297 116989.9296875 223.18084716796875 357022.5625 224.10325622558594 202227.25 227.10296630859375 386285.9375 238.19174194335938 305890.75 241.12957763671875 183335.703125 241.19131469726562 490675.0625 242.17530822753906 730891.375 252.0983428955078 250673.8125 255.1707000732422 849851.1875 266.1864013671875 253565.265625 269.12469482421875 549605.1875 283.21295166015625 1634886.75 284.1971130371094 667128.375 286.15142822265625 649215.9375 286.1878967285156 169553.0 301.22369384765625 4316922.0 308.0296630859375 103967.953125 334.2499694824219 112323.546875 384.2610778808594 164899.703125 411.2713928222656 290141.4375 412.2564392089844 731486.1875 412.2924499511719 363018.46875 429.2447509765625 208535.5625 429.2822570800781 36563012.0 429.3186340332031 10990747.0 430.266357421875 204818.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYR PEPMASS=358.244904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Gly (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)21-12(8-7-10-19-16(17)18)15(25)20-11-14(23)24/h12H,2-11H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=TVINIBVSFMNMRD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYR SCANS=683 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4i-7619000000-be70ce66e9380ae7813a MS2_EXPLAINED_INTENSITY=0.6504 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.0751838684082 45856.95703125 53.144710540771484 50937.21875 53.316349029541016 44134.515625 55.0543098449707 138421.796875 57.0699348449707 2331012.0 58.3867073059082 49602.8203125 60.055702209472656 696544.875 67.05433654785156 205124.0 68.04956817626953 169051.0625 70.06517791748047 8329240.5 71.0491943359375 992157.0 72.0556640625 43364.0234375 72.08081817626953 932995.4375 76.03936004638672 196823.8125 80.27958679199219 43899.6484375 82.617431640625 50649.3125 84.08081817626953 168961.375 85.03971862792969 59743.72265625 85.07601928710938 145755.09375 86.09649658203125 503164.6875 87.09180450439453 59277.8359375 88.0757064819336 350189.90625 94.28839111328125 50044.9140625 95.06045532226562 1685346.875 96.04429626464844 57079.59375 97.07611846923828 977976.875 98.06014251708984 393990.5 98.09664154052734 51188.66796875 100.05069732666016 138710.734375 109.07624816894531 56343.796875 109.10133361816406 252125.28125 110.06016540527344 335115.5 112.08706665039062 3295330.75 113.07108306884766 534967.4375 114.10272216796875 763707.75 115.08673858642578 2252582.0 115.08937072753906 88908.6875 116.07074737548828 640987.25 126.12787628173828 67667.296875 127.08678436279297 127852.9140625 127.11186981201172 382174.0625 129.10252380371094 86120.5234375 130.09762573242188 665225.0 140.08200073242188 181289.796875 140.10708618164062 44343.18359375 141.0660858154297 66503.7265625 144.13844299316406 1666709.625 152.08201599121094 137227.90625 155.0817413330078 116011.625 156.0655975341797 623001.4375 156.13853454589844 67270.5390625 158.09255981445312 1202409.75 169.10855102539062 103820.265625 172.10824584960938 579070.625 173.09217834472656 803485.625 173.56007385253906 50332.70703125 175.1190948486328 818257.3125 175.12387084960938 30469.90625 184.13348388671875 88072.5234375 197.10360717773438 74076.375 198.0873565673828 145260.421875 210.12371826171875 63117.26953125 215.11410522460938 1279140.875 223.18080139160156 113145.671875 227.1505889892578 55523.3828125 232.14083862304688 134938.75 238.19154357910156 318860.78125 241.19134521484375 193679.75 242.1752166748047 147694.34375 245.16075134277344 223697.890625 266.1866760253906 970072.5625 283.21307373046875 965472.5625 284.19696044921875 107742.9765625 299.1966552734375 249981.03125 301.2236022949219 728200.25 323.2081298828125 109770.7421875 340.23492431640625 147811.40625 341.2184753417969 269237.4375 358.2073974609375 72697.0 358.2451171875 21377766.0 359.2485046386719 67445.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYS PEPMASS=438.282184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYS SCANS=14273 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-7912600000-d006475af47337ed9396 MS2_EXPLAINED_INTENSITY=0.6461 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.57569122314453 2860.311767578125 51.37554931640625 3222.91357421875 52.673526763916016 2915.88427734375 53.88843536376953 2734.11181640625 54.09453201293945 2744.31103515625 57.06990051269531 15230.3330078125 58.967674255371094 2614.406494140625 59.99636459350586 2846.111328125 60.05570602416992 3956.7451171875 61.55322265625 2760.482177734375 63.67350769042969 2953.555908203125 68.04960632324219 2605.3681640625 69.80513763427734 2949.62451171875 70.06513977050781 73995.1953125 71.08550262451172 4540.69775390625 72.0145263671875 2919.6748046875 72.0807876586914 7772.4658203125 76.6175308227539 2765.23046875 77.7785415649414 2568.30126953125 79.20489501953125 3113.62158203125 81.73582458496094 2829.447998046875 83.06040954589844 6427.44775390625 84.29243469238281 2656.319580078125 89.05968475341797 5279.58447265625 93.04463958740234 7874.79736328125 95.0604248046875 16739.873046875 97.0760726928711 7011.44091796875 110.07133483886719 120974.1015625 110.99956512451172 2826.758056640625 112.08698272705078 18623.181640625 114.10264587402344 9783.9306640625 115.086669921875 9184.18359375 116.07069396972656 7517.720703125 119.8492660522461 2989.484130859375 130.09747314453125 9618.0341796875 133.0860595703125 6066.82568359375 156.07669067382812 15219.7685546875 158.09246826171875 17525.625 163.0237274169922 3484.918212890625 164.920654296875 4563.78369140625 175.11900329589844 17185.259765625 199.85057067871094 2753.4189453125 202.78355407714844 2556.16748046875 239.14894104003906 3040.449462890625 239.3124237060547 2497.5830078125 241.19154357910156 2869.66796875 242.17530822753906 6831.50927734375 259.6852722167969 3005.37939453125 283.212646484375 11342.404296875 293.9317321777344 2788.931884765625 296.49676513671875 3051.327880859375 301.2234191894531 48027.38671875 314.9754638671875 3121.992431640625 331.96258544921875 3042.603759765625 370.4176025390625 3221.890625 382.2657470703125 2890.731201171875 399.2734680175781 3320.903564453125 421.3518981933594 4161.24169921875 423.9205322265625 2922.25146484375 438.2823791503906 165692.328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYT PEPMASS=438.282102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYT SCANS=1081 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-4911600000-3547b16676d672f199e8 MS2_EXPLAINED_INTENSITY=0.7226 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.193946838378906 39152.05078125 55.029075622558594 50850.71875 55.74107360839844 33852.0546875 57.06993865966797 652715.6875 60.05567932128906 579653.1875 62.08940124511719 35232.6171875 65.94023895263672 34394.42578125 67.05424499511719 133278.0625 67.76962280273438 37376.33984375 68.04962921142578 67322.5 70.0651626586914 4710704.5 71.04914855957031 281649.75 72.080810546875 799096.125 73.08773040771484 36757.94140625 75.16488647460938 35778.30859375 79.54535675048828 40508.1953125 81.04473876953125 45714.6953125 83.06041717529297 551604.375 84.08084106445312 67687.0390625 85.07606506347656 53432.19140625 88.07571411132812 123460.6875 93.0447998046875 446689.15625 95.0604248046875 983371.5625 97.07609558105469 403768.375 98.06013488769531 75939.4296875 109.10140228271484 53707.2890625 110.0419921875 39794.1640625 110.07136535644531 9322578.0 112.08702850341797 1647524.875 113.07102966308594 125018.3515625 114.10269165039062 553252.875 115.08670806884766 979554.875 116.07076263427734 896548.375 116.12629699707031 35779.87109375 121.0400390625 69910.9609375 122.07147216796875 69171.3828125 123.05546569824219 61693.16796875 125.58604431152344 37412.12890625 126.12797546386719 49162.7109375 127.11184692382812 137206.65625 129.1024169921875 60414.6875 130.0975799560547 496983.4375 135.06655883789062 47543.08203125 138.0663604736328 80524.0546875 139.05032348632812 40485.54296875 140.0818328857422 127564.4609375 144.1383819580078 415814.5 144.74229431152344 35020.65625 155.09288024902344 59032.3671875 156.0768585205078 1536246.0 156.08050537109375 28156.576171875 157.1085662841797 82214.3828125 158.09251403808594 1320955.125 163.22097778320312 38502.703125 175.11904907226562 1600451.625 180.08798217773438 64021.1953125 180.22744750976562 37847.0625 198.1852264404297 45718.47265625 217.10829162597656 129535.3359375 223.18051147460938 79151.4375 232.11973571777344 72345.3359375 232.92185974121094 38498.71484375 235.07923889160156 43931.9453125 236.17568969726562 236470.9375 241.19093322753906 209613.984375 242.17529296875 434673.75 264.1712951660156 206997.375 277.1405944824219 47677.89453125 283.21307373046875 947128.625 284.1971435546875 252110.5625 301.2236328125 3852096.0 348.6554870605469 40453.51171875 378.2504577636719 50441.140625 403.244873046875 97377.0234375 420.2723693847656 247229.96875 421.255859375 366599.34375 438.2825012207031 13631235.0 439.28582763671875 45142.91796875 447.3720397949219 38787.32421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYU PEPMASS=414.307444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N5O4/c1-4-6-7-8-9-12-16(26)24-15(11-10-13-23-20(21)22)18(27)25-17(19(28)29)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t14-,15-,17-/m0/s1 INCHIAUX=KIEZGSRPZODZRE-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYU SCANS=756 ADDUCT=[M+H]+ EXACTMASS=413.3002 FORMULA=C20H39N5O4 SPLASH=splash10-03di-9611800000-64ac1bd50c04c153b8ec MS2_EXPLAINED_INTENSITY=0.6628 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.49745178222656 197896.109375 52.21352005004883 221419.671875 56.81631088256836 210453.015625 57.069942474365234 5278249.5 60.05567932128906 3063963.75 61.3060188293457 203057.140625 65.35196685791016 195125.3125 66.7213363647461 251551.71875 67.05423736572266 305110.625 67.91255187988281 195728.59375 69.0699691772461 1217018.875 70.06517791748047 23939084.0 71.0491943359375 1810449.25 71.15401458740234 252710.90625 72.080810546875 2736855.0 74.02367401123047 241855.578125 75.6756591796875 204621.0 85.0760726928711 489010.03125 85.98847198486328 235523.265625 86.09648132324219 24644958.0 88.07574462890625 726997.4375 91.3328857421875 219755.453125 94.40056610107422 212783.671875 95.05862426757812 356286.65625 95.06045532226562 3715274.5 97.07613372802734 1841849.125 98.06009674072266 721248.9375 98.20586395263672 211858.890625 98.6842269897461 197387.84375 103.87720489501953 212425.59375 109.1012954711914 396780.5625 110.07149505615234 1066456.25 111.07471466064453 269217.125 112.08706665039062 9246429.0 113.0711441040039 1092269.625 114.10274505615234 2356618.0 115.08673095703125 4387204.0 116.0707778930664 5327772.0 120.23285675048828 242508.9375 120.24105834960938 200468.984375 126.12783813476562 368849.65625 127.11193084716797 677506.875 130.08961486816406 253088.34375 130.09767150878906 2746981.0 132.10191345214844 834997.1875 133.09735107421875 294535.375 140.0819854736328 464488.25 142.22023010253906 204462.8125 144.138427734375 3073224.25 151.06365966796875 196724.65625 156.11329650878906 461523.5 157.10845947265625 397279.15625 158.092529296875 6565377.5 159.0763397216797 244285.328125 175.11911010742188 8635935.0 175.12405395507812 335609.90625 178.8146209716797 264333.25 182.1846466064453 226935.625 183.8434600830078 223261.28125 208.1448211669922 311011.90625 212.2010040283203 1123404.875 217.58847045898438 238974.125 225.17137145996094 429148.1875 228.1709747314453 255638.75 229.1554412841797 318181.90625 238.19180297851562 676220.625 240.19610595703125 582827.0 241.19102478027344 920348.0 242.17526245117188 1977190.5 247.34210205078125 210857.875 254.15028381347656 293616.5 266.18658447265625 1091042.875 271.1766357421875 1078815.625 283.212890625 1716462.375 284.1969909667969 1240221.5 301.22369384765625 15050613.0 338.6116638183594 215282.328125 355.2594299316406 252580.328125 396.2969665527344 348001.96875 397.28131103515625 391979.09375 409.77032470703125 231679.71875 414.3077392578125 68593960.0 415.311279296875 324336.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYV PEPMASS=429.318176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYV SCANS=14309 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-9601700000-a93eaed4f188e06f1e3e MS2_EXPLAINED_INTENSITY=0.565 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.1107177734375 2367.774658203125 55.99651336669922 2999.938720703125 57.06988525390625 8741.16015625 58.43182373046875 2826.558837890625 59.57718276977539 2580.4052734375 60.055599212646484 9530.013671875 61.121150970458984 2763.30078125 65.44474029541016 2821.432861328125 70.06513977050781 57299.69921875 71.04895782470703 3626.63671875 72.08076477050781 3952.169921875 72.30016326904297 2898.140380859375 73.7397689819336 2706.171142578125 79.03612518310547 2625.65283203125 84.08079528808594 73901.0 95.06037139892578 3944.69140625 97.59742736816406 3609.052001953125 110.07138061523438 4667.74169921875 112.08704376220703 10138.0634765625 114.1025161743164 2866.533203125 115.08668518066406 11209.2939453125 115.33514404296875 2576.009033203125 115.95086669921875 3189.816650390625 116.07072448730469 10207.787109375 121.2821273803711 2577.9228515625 122.86817932128906 3023.995849609375 125.45274353027344 3070.5791015625 129.10235595703125 23680.701171875 130.08642578125 3393.803955078125 130.097412109375 6589.845703125 134.36424255371094 2559.93701171875 144.13844299316406 4964.73779296875 149.30130004882812 2918.69921875 158.09249877929688 6254.88232421875 162.6249237060547 2808.8388671875 175.11903381347656 16969.25 195.1008758544922 2692.3125 204.9248504638672 2795.044677734375 206.55206298828125 2710.0927734375 225.33717346191406 2947.0751953125 242.17498779296875 3486.546142578125 265.12164306640625 3135.03369140625 283.21282958984375 3241.62890625 301.2231140136719 18108.806640625 314.31988525390625 2736.417236328125 331.5384521484375 3053.99169921875 392.7422790527344 3304.394775390625 412.29296875 5561.9677734375 429.2812194824219 5381.15625 429.3185119628906 152264.90625 429.3466796875 3477.904296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYW PEPMASS=429.31839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYW SCANS=666 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-8710900000-5beee0f8349841d954a4 MS2_EXPLAINED_INTENSITY=0.6577 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.97505187988281 85781.1328125 53.83582305908203 110507.234375 54.990901947021484 87237.671875 55.054283142089844 191897.734375 56.049522399902344 336182.46875 57.0699348449707 2702710.25 58.080650329589844 87374.453125 59.04910659790039 96545.2734375 60.04798889160156 87207.0703125 60.055686950683594 1955684.875 61.5250244140625 85178.328125 67.05429077148438 348390.40625 70.06517028808594 13169987.0 71.04922485351562 862340.6875 72.08082580566406 1511960.125 74.5430908203125 90458.328125 79.3806381225586 83857.65625 82.06524658203125 105012.609375 83.06041717529297 1932351.0 84.04443359375 7082583.0 84.08082580566406 7372003.5 85.07603454589844 238849.03125 88.07575225830078 416941.5 91.26485443115234 80832.9375 95.06043243408203 1303094.0 97.07608032226562 1079454.0 98.06008911132812 548961.1875 101.0710220336914 1529097.75 101.4646224975586 93520.046875 102.05506134033203 333774.53125 102.09146118164062 96964.9765625 106.03846740722656 79128.40625 109.10125732421875 195659.46875 110.0714340209961 147276.34375 110.80371856689453 83114.765625 111.0917739868164 133217.109375 112.075927734375 197106.96875 112.08705139160156 4681731.0 113.07101440429688 542064.6875 114.1026840209961 1249636.875 115.03511047363281 92246.65625 115.08672332763672 3274365.0 116.07075500488281 2932362.5 124.86921691894531 103385.2890625 126.12787628173828 201033.75 127.11189270019531 322929.5625 129.0658721923828 193588.09375 129.1023712158203 3074807.75 130.05001831054688 2411831.75 130.08633422851562 244525.421875 130.0976104736328 1736950.375 135.8856964111328 88081.7734375 139.17848205566406 88644.9140625 140.08197021484375 348163.15625 141.06590270996094 186574.234375 142.5794219970703 87553.546875 144.13841247558594 4027045.25 147.0765380859375 1581382.375 147.11293029785156 157769.296875 154.06126403808594 396452.59375 157.1084442138672 442308.53125 158.092529296875 3414569.0 175.1190948486328 5633273.5 175.12413024902344 181209.984375 181.7836456298828 92884.640625 185.24464416503906 98702.3203125 196.16973876953125 125103.75 200.47210693359375 102420.671875 206.09237670898438 116950.65625 210.14927673339844 124347.359375 223.1807403564453 162196.078125 224.1643829345703 93751.59375 226.11929321289062 154566.140625 227.10255432128906 242488.8125 227.17581176757812 158972.3125 238.1913299560547 284777.71875 241.13038635253906 110411.625 241.1912384033203 528389.125 241.2552490234375 94206.421875 242.17515563964844 718032.75 251.11398315429688 98194.703125 252.0979766845703 226886.515625 255.1705780029297 880462.375 266.186279296875 169405.75 268.1408996582031 161214.359375 269.1245422363281 343479.84375 269.6117858886719 92491.359375 283.2131652832031 1608535.5 284.19677734375 604612.3125 286.15106201171875 231050.640625 301.2236633300781 4391936.5 307.6747741699219 89145.7265625 336.8330993652344 111554.0390625 365.50787353515625 89196.2734375 370.23486328125 90104.828125 370.4122314453125 86854.6171875 384.2608337402344 220719.796875 408.7733459472656 84510.6328125 411.2720642089844 208645.578125 412.2562561035156 536761.25 412.29254150390625 324683.59375 429.2822265625 30759610.0 429.3186340332031 13672781.0 430.2663879394531 973512.9375 430.2857666015625 274335.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYX PEPMASS=432.264008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N5O4S/c1-3-4-5-6-7-10-16(25)23-14(9-8-12-22-19(20)21)17(26)24-15(18(27)28)11-13-29-2/h14-15H,3-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=VBLDLJYEDMCMSC-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYX SCANS=1124 ADDUCT=[M+H]+ EXACTMASS=431.25663 FORMULA=C19H37N5O4S SPLASH=splash10-0089-9721800000-71d7852aac240b95a474 MS2_EXPLAINED_INTENSITY=0.6832 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.377437591552734 7139.31982421875 52.24091339111328 6823.4013671875 52.53354263305664 7855.47265625 56.049537658691406 58779.07421875 57.06995391845703 223973.828125 58.78762435913086 7345.7333984375 59.10954666137695 7075.7197265625 60.055694580078125 103035.125 60.448158264160156 8586.6552734375 61.01066589355469 46021.58984375 67.05429077148438 29710.66015625 67.63388061523438 7422.8984375 68.04954528808594 24575.201171875 69.06990814208984 6897.630859375 70.065185546875 1267354.75 70.87503051757812 7166.89697265625 71.04920959472656 102097.0859375 72.08084869384766 173580.453125 72.21456909179688 8652.6220703125 73.08425903320312 9119.1962890625 74.06007385253906 17515.896484375 75.02627563476562 9904.349609375 79.3015365600586 6835.6083984375 80.50725555419922 8168.7392578125 80.86103057861328 9456.439453125 83.06045532226562 9475.46484375 84.04446411132812 22705.8515625 84.0808334350586 155740.953125 85.07610321044922 28555.9921875 88.07575988769531 35282.60546875 95.06046295166016 193399.53125 97.07612609863281 99048.265625 97.93358612060547 7803.7734375 98.06015014648438 37351.68359375 100.71834564208984 7643.83984375 104.05298614501953 87719.0546875 109.10132598876953 23111.580078125 110.07146453857422 24549.44921875 111.0748519897461 9090.2734375 111.20391845703125 7795.2490234375 112.0833969116211 8985.814453125 112.08706665039062 474077.5 113.07111358642578 42098.26953125 114.10275268554688 101521.2890625 115.0867691040039 238217.171875 115.08937072753906 13748.955078125 116.0707778930664 136373.828125 118.06536865234375 30740.77734375 118.60011291503906 8365.4296875 127.11195373535156 28296.515625 129.0198211669922 8239.466796875 129.10240173339844 111725.53125 130.04998779296875 8978.1611328125 130.09764099121094 79281.5390625 132.0808868408203 9648.77734375 133.03199768066406 60525.30078125 140.08206176757812 25237.150390625 144.13845825195312 226932.640625 150.05838012695312 64515.44921875 153.10238647460938 27791.716796875 157.10848999023438 14421.380859375 158.092529296875 237187.671875 159.09194946289062 16357.0048828125 159.60028076171875 7438.462890625 161.41209411621094 8744.6005859375 169.15631103515625 10041.716796875 175.11912536621094 123001.375 178.05892944335938 24305.80078125 178.09767150878906 11083.1142578125 184.0792694091797 25825.658203125 190.0404052734375 7840.43359375 195.12396240234375 8283.6435546875 198.1855926513672 14829.8115234375 207.11305236816406 17744.5703125 227.18359375 9145.1845703125 229.66810607910156 13976.6650390625 238.19163513183594 29209.96484375 241.191162109375 46318.73828125 241.36830139160156 9458.3125 242.1753692626953 97132.8984375 246.12767028808594 23931.798828125 247.1112823486328 13466.8984375 255.2070770263672 29385.30078125 261.7183837890625 7492.490234375 266.18658447265625 82750.671875 267.24652099609375 7674.88818359375 272.1072692871094 9751.31640625 283.2131042480469 154370.1875 284.1973571777344 42990.38671875 289.13311767578125 36151.703125 295.1996154785156 37781.59765625 301.22369384765625 501573.9375 359.199951171875 15664.7509765625 373.21563720703125 11664.1845703125 399.8480529785156 7298.3232421875 415.23773193359375 16980.716796875 428.7121887207031 9051.068359375 432.2242126464844 23419.37109375 432.26422119140625 2512557.0 432.3267822265625 32185.380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYY PEPMASS=448.291739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N5O4/c1-2-3-4-5-9-14-20(29)27-18(13-10-15-26-23(24)25)21(30)28-19(22(31)32)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=PJDZQCDFCHPWBZ-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYY SCANS=761 ADDUCT=[M+H]+ EXACTMASS=447.28455 FORMULA=C23H37N5O4 SPLASH=splash10-006t-4910700000-368bd88df2a88a2a0864 MS2_EXPLAINED_INTENSITY=0.6676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.748600006103516 65823.9609375 57.06993865966797 1456176.625 60.05567932128906 1193521.5 63.22323989868164 76923.96875 66.38023376464844 69168.0703125 67.0543212890625 159602.40625 68.87030029296875 74703.703125 70.0651626586914 8335952.0 71.04923248291016 554476.9375 72.080810546875 883059.5625 83.45073699951172 77492.1640625 85.07605743408203 192374.453125 86.09635162353516 114229.234375 88.03936004638672 316661.25 88.07572174072266 144932.5 90.86804962158203 81396.8671875 91.05435180664062 132769.15625 93.06983184814453 86263.8671875 93.31815338134766 66760.7578125 95.06047058105469 874928.8125 97.07605743408203 409266.03125 98.06004333496094 118364.8046875 101.12320709228516 74049.09375 103.05437469482422 436973.15625 109.10132598876953 208300.40625 110.0715103149414 114082.5703125 112.08702850341797 2335156.75 113.07103729248047 225839.03125 114.10264587402344 800291.1875 115.08670043945312 1392235.375 116.0707015991211 1440618.625 118.06519317626953 352326.4375 120.08089447021484 14749668.0 127.11186981201172 192602.03125 130.09767150878906 730317.4375 133.0255889892578 75637.453125 140.0819854736328 113652.2265625 144.138427734375 882942.3125 157.108642578125 129657.1640625 158.09251403808594 1675325.25 166.0862579345703 353676.5625 175.11907958984375 2609957.25 175.12396240234375 79843.6328125 190.0975341796875 175072.34375 207.1129150390625 101698.9296875 208.00709533691406 83024.0546875 216.02613830566406 69673.3046875 217.13352966308594 96918.0234375 227.38629150390625 96668.7734375 231.1270294189453 65482.35546875 238.19161987304688 171583.4375 241.1911163330078 225711.296875 242.17503356933594 481361.375 245.44549560546875 79577.1953125 246.18548583984375 214610.546875 250.6554718017578 75941.234375 255.1610107421875 66243.734375 262.0830993652344 82500.4453125 262.1544189453125 86714.4609375 266.1864929199219 374537.78125 274.1802978515625 451688.1875 283.21295166015625 725200.3125 284.1969299316406 386937.46875 288.1344299316406 138980.375 301.2236022949219 2276431.5 305.1604919433594 372483.0625 307.00543212890625 68490.671875 322.1879577636719 79783.1953125 336.785888671875 65324.25 348.54364013671875 74495.3359375 389.24365234375 113006.140625 416.1630554199219 75924.0546875 416.7500305175781 85059.4296875 430.2811584472656 168734.59375 448.2919616699219 23945930.0 448.3323669433594 119839.703125 459.03411865234375 85856.78125 468.94805908203125 72592.1640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVYZ PEPMASS=398.276062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N5O4/c1-2-3-4-5-6-11-16(25)23-14(9-7-12-22-19(20)21)17(26)24-13-8-10-15(24)18(27)28/h14-15H,2-13H2,1H3,(H,23,25)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=JMBVPBXSDVRNJW-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVYZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVYZ SCANS=714 ADDUCT=[M+H]+ EXACTMASS=397.2689 FORMULA=C19H35N5O4 SPLASH=splash10-006t-9408000000-ba88b9757c57f3dbb678 MS2_EXPLAINED_INTENSITY=0.5707 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.12907028198242 24210.794921875 55.05431365966797 31339.580078125 55.24812698364258 24129.505859375 57.06993103027344 371334.875 60.05567169189453 201909.15625 60.95496368408203 26665.400390625 62.81501388549805 22662.201171875 67.05423736572266 30151.599609375 68.049560546875 48686.703125 70.02880859375 33192.18359375 70.0624008178711 42285.1328125 70.06266784667969 21679.310546875 70.06515502929688 10375077.0 70.0674819946289 48248.21875 70.06783294677734 41229.953125 71.0491714477539 37558.96875 72.0807876586914 79708.859375 74.30912780761719 22363.875 77.5661392211914 23254.16015625 79.48751831054688 22953.189453125 83.06040954589844 115352.828125 84.06375885009766 48797.65234375 85.31678771972656 23606.099609375 87.0552749633789 41385.890625 88.03941345214844 125020.53125 91.86402893066406 26492.927734375 93.04468536376953 42709.7265625 95.0604248046875 90125.9921875 96.06378936767578 29083.3671875 97.07608032226562 54537.27734375 98.06012725830078 35383.890625 98.66600799560547 23317.515625 104.1715316772461 25908.794921875 104.98941040039062 27463.306640625 110.0714111328125 1195584.375 110.07384490966797 52264.03125 111.06839752197266 67956.359375 111.07473754882812 469790.9375 112.08708190917969 294865.71875 113.07095336914062 80094.0 114.10273742675781 176059.515625 115.08678436279297 120988.140625 116.0708236694336 168285.65625 126.20214080810547 24101.431640625 127.11190032958984 52897.47265625 127.64151000976562 23842.2734375 130.09768676757812 101651.5390625 140.08197021484375 194860.3125 143.0818328857422 29709.580078125 156.07684326171875 363912.15625 157.0738983154297 59930.12890625 157.08033752441406 164423.953125 157.10867309570312 54696.5703125 158.092529296875 366188.1875 162.84365844726562 26861.7578125 165.45037841796875 29675.15625 175.1190948486328 923440.375 195.11285400390625 52198.0703125 196.16981506347656 566761.0 196.17510986328125 48295.59375 207.82949829101562 24804.556640625 224.16468811035156 426235.3125 225.09860229492188 26251.240234375 230.20567321777344 26975.04296875 233.95883178710938 31169.44140625 237.17938232421875 55591.19921875 247.28829956054688 30906.322265625 255.14515686035156 122205.984375 264.17083740234375 83107.0703125 265.1742248535156 161080.921875 272.1075744628906 56885.8984375 272.172119140625 38153.52734375 293.7200622558594 30105.564453125 302.7900085449219 25367.220703125 324.5488586425781 25218.33203125 356.2552185058594 35695.59375 358.7599182128906 25303.845703125 362.2540283203125 32843.19140625 380.2010192871094 112005.140625 380.2194519042969 31626.216796875 380.26593017578125 96087.5 381.2500305175781 86914.21875 398.2126770019531 384236.28125 398.2432556152344 210132.890625 398.27642822265625 11019357.0 399.2801208496094 53048.12109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ0 PEPMASS=402.271118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ0 SCANS=723 ADDUCT=[M+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-0fh9-9710300000-a18561a894bd2006c9e1 MS2_EXPLAINED_INTENSITY=0.7999 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.941532135009766 57318.4375 55.05430603027344 82504.8984375 55.57160186767578 66733.0390625 56.049560546875 542121.375 56.109947204589844 60337.546875 56.11084747314453 68625.7109375 57.06992721557617 1940947.0 59.86552429199219 71660.3515625 60.05569076538086 580785.8125 67.05428314208984 199814.203125 68.13157653808594 58615.63671875 69.07001495361328 79994.9609375 70.0651626586914 5230668.0 71.0491943359375 381372.28125 71.67427825927734 62671.1015625 72.08082580566406 662070.0625 73.08426666259766 86608.5234375 73.93964385986328 64774.40625 74.0600814819336 2574940.0 75.66582489013672 73808.71875 80.73649597167969 70898.15625 83.0604248046875 531208.0 83.45967102050781 61152.8046875 84.04441833496094 3644186.0 84.080810546875 10455304.0 85.02845001220703 123610.8359375 85.04772186279297 117779.9375 85.07608032226562 130893.4375 85.0842056274414 522323.5625 88.07569122314453 185096.21875 95.06043243408203 560940.25 97.07608032226562 281518.34375 98.06011199951172 80636.625 100.0505599975586 104501.8203125 101.07102966308594 246974.578125 101.10736846923828 219101.53125 102.0550537109375 1463477.125 102.09152221679688 68461.046875 102.67316436767578 74702.2421875 109.1012954711914 116573.34375 110.50350952148438 76060.9765625 111.09182739257812 92936.0078125 112.0758285522461 239735.78125 112.08704376220703 1534490.625 113.07107543945312 196079.5625 114.05497741699219 86905.3046875 114.10269165039062 517134.1875 115.08672332763672 1144661.625 116.07070922851562 912144.4375 120.06558227539062 181030.015625 126.12792205810547 157255.1875 127.11188507080078 281851.53125 129.09974670410156 58307.24609375 129.1023712158203 7450911.5 129.10568237304688 140583.203125 130.050048828125 995177.3125 130.08642578125 697259.1875 130.09747314453125 415052.03125 130.10574340820312 470285.3125 131.0534210205078 86769.2890625 131.78469848632812 64062.09375 136.36944580078125 72152.8125 141.1024627685547 66239.359375 144.07699584960938 69517.8828125 144.1383819580078 1337618.125 145.1420135498047 88958.8359375 147.07650756835938 1159308.875 147.1129150390625 1388627.625 148.0604705810547 204967.84375 148.080078125 202490.25 148.11630249023438 84040.59375 150.05838012695312 88741.3046875 157.10853576660156 77029.5234375 158.09249877929688 1289867.0 167.79522705078125 72199.2578125 175.11907958984375 1632822.125 182.15403747558594 82587.359375 199.4953155517578 74880.109375 200.16497802734375 88515.328125 210.14910888671875 151799.65625 210.18551635742188 90200.203125 227.17579650878906 132827.03125 228.1595916748047 257622.359375 237.19619750976562 462520.5 238.1996612548828 67368.78125 241.13021850585938 116051.7734375 241.1914825439453 90308.421875 241.77955627441406 71778.796875 242.1754608154297 245295.90625 255.17042541503906 635497.625 255.20697021484375 1990522.875 256.154541015625 250063.234375 256.17431640625 172181.71875 256.2105712890625 263742.0 258.156494140625 187055.46875 259.1405334472656 202108.484375 266.1865539550781 178651.609375 273.2176208496094 73986.2421875 276.15545654296875 101157.390625 283.0512390136719 81857.84375 283.21295166015625 352313.0 284.1970520019531 176250.171875 301.2236328125 1546307.125 340.234375 135815.703125 358.2458801269531 96705.015625 367.2350158691406 155793.984375 384.2478942871094 105044.8359375 384.26141357421875 240127.546875 402.2721252441406 10987348.0 402.2989807128906 404554.4375 402.31671142578125 315444.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ1 PEPMASS=384.26059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 5) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ1 SCANS=1153 ADDUCT=[M-H2O+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-001i-7719000000-b1bea5d6cdc6194b346a MS2_EXPLAINED_INTENSITY=0.6064 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.48386001586914 7269.86474609375 55.054351806640625 14030.90234375 55.22114181518555 6658.84375 56.04956817626953 45028.609375 56.535308837890625 6629.71044921875 57.033512115478516 6753.56201171875 57.069950103759766 262737.1875 58.06520080566406 11410.18359375 59.04907989501953 7490.10205078125 60.05570602416992 39270.75390625 67.05427551269531 36095.4921875 68.04953002929688 16707.189453125 70.065185546875 1014976.875 71.04920959472656 132141.546875 71.20551300048828 7981.376953125 72.08084106445312 77116.375 74.06009674072266 56378.234375 76.02168273925781 10848.4296875 77.38482666015625 6351.52294921875 81.03350830078125 7568.50390625 81.0447998046875 10363.7001953125 81.06988525390625 7352.87646484375 82.01871490478516 7209.77392578125 83.06044006347656 53605.1875 83.08560943603516 6580.740234375 84.04444885253906 18648.88671875 84.08079528808594 43413.9140625 85.07611083984375 20179.998046875 88.07569122314453 44801.8125 93.0447998046875 22425.421875 94.04811096191406 10875.6328125 95.06045532226562 272752.4375 96.04450225830078 9096.849609375 96.06382751464844 40918.16015625 97.07614135742188 78066.03125 98.0601806640625 12347.33984375 98.09656524658203 28090.015625 102.05501556396484 21838.810546875 108.21524047851562 6028.75537109375 109.10138702392578 20805.810546875 110.07141876220703 518741.90625 111.06847381591797 34334.5390625 111.07476806640625 159699.71875 112.08706665039062 396657.0625 113.0710678100586 63794.48828125 114.10273742675781 55612.2578125 115.08676147460938 221390.796875 118.67158508300781 6676.49365234375 122.07149505615234 7567.705078125 126.12798309326172 18476.478515625 127.1119613647461 23802.6328125 129.1024932861328 21937.49609375 130.0976104736328 46755.58984375 136.05088806152344 24700.0 137.1964111328125 6362.20849609375 137.50527954101562 7139.9619140625 138.10272216796875 31937.203125 139.10609436035156 21760.23828125 140.08201599121094 19731.46875 142.08639526367188 8189.4150390625 144.1384735107422 261916.671875 150.10247802734375 8161.716796875 154.15914916992188 8874.349609375 156.07691955566406 154133.109375 157.0801239013672 63220.0 157.10902404785156 9416.3984375 158.09263610839844 21637.5234375 166.0980224609375 8472.8037109375 181.09718322753906 20892.92578125 182.081298828125 9220.791015625 182.0926513671875 12878.8232421875 182.15411376953125 32957.140625 183.0959930419922 10623.802734375 183.14956665039062 10702.5693359375 193.5857696533203 6676.1455078125 195.61964416503906 6644.23486328125 196.0716552734375 16418.45703125 197.07516479492188 13619.9619140625 198.1237335205078 38518.59375 199.1079559326172 28236.576171875 201.09814453125 7835.88037109375 210.14907836914062 25547.404296875 218.7305145263672 6940.38671875 220.6980438232422 6853.18017578125 222.19639587402344 16700.537109375 224.1030731201172 34609.20703125 228.15969848632812 31657.26171875 229.1629638671875 32589.291015625 236.17613220214844 18996.802734375 238.1916961669922 36680.87890625 239.1141815185547 16320.751953125 240.11778259277344 9336.2158203125 241.1297607421875 134102.6875 241.191162109375 12190.3916015625 241.3243865966797 7121.93701171875 258.1562194824219 10138.76171875 264.1712951660156 15445.4287109375 265.1744689941406 21666.685546875 266.18658447265625 76152.328125 279.1711730957031 8998.3046875 283.2131652832031 38769.33984375 320.2174987792969 18598.158203125 322.196044921875 32641.537109375 324.22918701171875 9784.3115234375 325.2126770019531 26576.2890625 340.234619140625 15602.595703125 366.20147705078125 8287.9013671875 366.2222900390625 406107.28125 366.2496032714844 17392.59375 367.2341003417969 38518.4609375 380.7841796875 7706.37060546875 384.23431396484375 34104.125 384.2608337402344 2413757.25 385.1918640136719 10432.068359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ2 PEPMASS=464.286652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N5O5/c1-2-3-4-5-6-9-20(30)27-18(8-7-14-26-23(24)25)21(31)28-19(22(32)33)15-16-10-12-17(29)13-11-16/h10-13,18-19,29H,2-9,14-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=BIKLCOPSQDSGDC-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ2 SCANS=696 ADDUCT=[M+H]+ EXACTMASS=463.27947 FORMULA=C23H37N5O5 SPLASH=splash10-03di-5910700000-d1696b5193de45320f0c MS2_EXPLAINED_INTENSITY=0.6568 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.29094696044922 45223.55078125 50.328216552734375 50217.98046875 51.587554931640625 888435.1875 53.988216400146484 51127.73046875 56.37415313720703 50129.1640625 57.06995391845703 1269908.5 59.787540435791016 52941.08984375 60.05569076538086 963431.0 62.97493362426758 51035.7109375 64.7967529296875 51304.9765625 66.90327453613281 48890.71484375 67.05430603027344 262155.1875 67.58960723876953 49277.79296875 70.06519317626953 7371556.0 70.06697845458984 66115.46875 71.04922485351562 397505.5625 71.30341339111328 53116.5703125 72.08084869384766 592152.75 84.0444564819336 120324.4765625 85.03971099853516 56546.03515625 85.07610321044922 117149.1640625 86.07136535644531 49767.953125 88.07575988769531 122954.21875 91.05431365966797 1476261.75 91.30471801757812 54674.83984375 92.35612487792969 51250.9609375 95.06045532226562 750734.8125 97.07612609863281 477386.71875 98.06011199951172 176013.609375 100.05061340332031 106206.578125 100.82809448242188 46641.4921875 102.05508422851562 106572.515625 104.05950927734375 49334.44921875 107.04937744140625 102417.09375 109.101318359375 109209.328125 112.08708953857422 2261424.25 113.07109832763672 312966.53125 114.10271453857422 611034.25 115.08676147460938 1187798.625 116.07076263427734 1347959.625 118.0652084350586 107242.5625 119.04930877685547 1561776.625 120.00228118896484 52335.1796875 123.044189453125 134086.40625 127.1119155883789 92042.6328125 130.0977020263672 714357.625 133.09727478027344 80136.515625 136.0758514404297 11363972.0 136.07875061035156 49673.2890625 140.0819854736328 94178.703125 142.8861083984375 55805.359375 144.138427734375 707370.25 147.044189453125 156780.9375 157.1083526611328 71806.5546875 158.09255981445312 1432496.875 165.0546417236328 173695.75 175.11911010742188 2536672.75 175.12405395507812 77764.65625 182.0813446044922 152856.390625 206.0925750732422 181094.984375 222.1967315673828 63007.1640625 223.18063354492188 84243.8515625 233.1289825439453 114764.1171875 238.19174194335938 161936.84375 241.1912841796875 135012.203125 242.17532348632812 337745.9375 262.1805725097656 375497.8125 265.20220947265625 54402.20703125 266.1866455078125 377938.4375 275.1504211425781 116516.34375 278.149658203125 64421.08984375 279.1340026855469 114740.6875 283.21337890625 472936.40625 284.19720458984375 310089.1875 290.1753845214844 348723.34375 301.22369384765625 2033687.0 321.15606689453125 179602.578125 338.1828918457031 92936.3359375 403.45233154296875 55975.640625 429.5947265625 50298.2890625 444.9055480957031 59665.65625 446.2752685546875 69353.296875 447.2604675292969 67772.4296875 464.2870788574219 21829082.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ3 PEPMASS=400.291765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H37N5O4/c1-4-5-6-7-8-11-15(25)23-14(10-9-12-22-19(20)21)17(26)24-16(13(2)3)18(27)28/h13-14,16H,4-12H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,16-/m0/s1 INCHIAUX=MWRXHYVAQQEMOI-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ3 SCANS=746 ADDUCT=[M+H]+ EXACTMASS=399.28455 FORMULA=C19H37N5O4 SPLASH=splash10-0uk9-9611800000-1067b4f35aaac7801dba MS2_EXPLAINED_INTENSITY=0.647 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.9171028137207 64891.26953125 53.854129791259766 81931.171875 55.05430221557617 479201.15625 55.2579460144043 83677.65625 56.98813247680664 72839.3515625 57.069923400878906 1545622.75 59.38536834716797 67155.984375 59.3912239074707 67734.234375 60.055686950683594 980824.8125 62.250240325927734 68031.8046875 66.00715637207031 82760.3046875 66.80784606933594 81188.609375 67.05431365966797 152246.609375 68.04951477050781 132468.8125 68.78750610351562 67479.671875 70.06517791748047 8035541.5 71.0491943359375 699073.75 72.08081817626953 8314988.0 74.42207336425781 90413.984375 75.18739318847656 64448.046875 78.84719848632812 75378.4375 84.0808334350586 393020.46875 86.09647369384766 78869.171875 86.34796142578125 82688.4765625 87.09172821044922 125585.3359375 88.07569122314453 151533.0 88.10590362548828 70356.3515625 88.2732162475586 71254.0234375 95.01030731201172 76880.9453125 95.06040954589844 784967.1875 95.40631103515625 82412.3359375 97.07610321044922 475568.9375 97.11943054199219 68326.625 98.06016540527344 217611.84375 98.09657287597656 74388.65625 98.8699722290039 70993.46875 105.60073852539062 70993.390625 107.15469360351562 66191.90625 109.1011962890625 199743.546875 111.91144561767578 87478.265625 112.08705139160156 2839819.75 113.07101440429688 371241.03125 113.35298919677734 85308.3203125 114.10272216796875 869047.0 114.5936279296875 72114.234375 115.08671569824219 1334507.75 116.07075500488281 1619144.125 118.08636474609375 210506.5 127.11190795898438 177974.84375 130.09767150878906 617842.625 130.18775939941406 65577.1875 133.09730529785156 82612.4921875 142.09768676757812 119199.6953125 144.138427734375 1447830.125 145.97463989257812 73075.4453125 152.10739135742188 90829.4375 154.4959259033203 69506.4296875 155.1596221923828 77264.0859375 157.1084747314453 192819.234375 158.09251403808594 2232330.0 162.3378448486328 74612.2578125 169.1337127685547 107260.3828125 170.1177215576172 101638.8671875 175.1190643310547 2609286.75 176.1219482421875 84084.578125 198.11277770996094 80941.0078125 198.18536376953125 374362.96875 211.1553955078125 98698.609375 214.15533447265625 94644.0078125 215.13934326171875 91709.8515625 223.18064880371094 86642.078125 226.180419921875 281698.625 238.19142150878906 298721.0625 241.19134521484375 249457.375 242.17535400390625 693170.3125 257.1610412597656 323498.46875 265.7261047363281 83833.1640625 266.1867370605469 370501.96875 283.2130126953125 627922.9375 283.712890625 90044.09375 284.19720458984375 435527.59375 301.2236633300781 4837415.5 341.24371337890625 97114.171875 353.16595458984375 74446.34375 382.2818298339844 97726.046875 400.2921142578125 23007644.0 408.0221252441406 70742.5546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ4 PEPMASS=387.223816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N4O6/c1-2-3-4-5-6-7-15(24)20-12(10-14(19)23)16(25)21-11(17(26)27)8-9-13(18)22/h11-12H,2-10H2,1H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ARHSKMYYDCPOHN-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ4 SCANS=689 ADDUCT=[M+H]+ EXACTMASS=386.21653 FORMULA=C17H30N4O6 SPLASH=splash10-0040-9722000000-1bd7d545a9d68c9269dc MS2_EXPLAINED_INTENSITY=0.8755 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 165675.609375 57.06993103027344 1195751.375 58.065208435058594 59708.63671875 61.20139694213867 32441.36328125 66.85137939453125 31853.7578125 67.05429077148438 138112.453125 69.06990051269531 85856.0 69.33805847167969 36333.67578125 70.02879333496094 381957.125 70.0652084350586 119035.4296875 74.02375030517578 50786.0390625 76.96800231933594 32439.33203125 81.28396606445312 43252.53125 82.56587982177734 34997.46875 83.06041717529297 398369.59375 84.04443359375 1598829.5 84.04605102539062 82665.7421875 84.08081817626953 8183172.5 85.06477355957031 46393.5390625 85.08424377441406 50709.89453125 86.09649658203125 34352.01953125 87.05359649658203 66533.328125 87.05533599853516 2344281.5 87.05709075927734 76032.25 87.09973907470703 35819.86328125 88.03936004638672 589116.0 88.07571411132812 52627.8984375 92.2730712890625 33249.55859375 95.19481658935547 34737.125 99.0077896118164 56628.8671875 101.07109832763672 275375.75 101.10743713378906 179588.109375 102.054931640625 50525.94140625 104.05299377441406 44457.13671875 109.10128784179688 110870.6484375 110.06024932861328 45040.1328125 110.07142639160156 166427.625 111.09175109863281 143529.390625 112.07575225830078 121152.921875 115.05033111572266 94908.578125 115.67696380615234 37087.23046875 126.1277847290039 48542.36328125 127.11188507080078 360625.1875 129.10238647460938 6161867.0 130.0500030517578 905500.0625 130.08641052246094 755512.75 133.06092834472656 246018.0 136.03944396972656 183502.6875 137.9878387451172 40377.05078125 139.0501251220703 51378.90234375 139.08670043945312 144594.078125 144.13844299316406 569802.5625 147.0765380859375 1443297.875 147.10903930664062 39846.82421875 147.1129150390625 1351147.0 153.0658721923828 71783.671875 156.076904296875 58279.48828125 161.98695373535156 38545.1953125 164.03433227539062 43604.51171875 164.0704803466797 46580.36328125 167.0817413330078 57698.4921875 169.75149536132812 38882.6484375 181.06077575683594 53219.23046875 184.1080780029297 57636.88671875 204.13414001464844 47964.6640625 208.10789489746094 51444.70703125 209.05612182617188 35494.875 209.09239196777344 222248.59375 210.1852569580078 77301.9375 213.15989685058594 194677.265625 215.06539916992188 34120.6328125 223.14413452148438 47116.0546875 226.08230590820312 61116.83984375 226.1188507080078 237026.8125 227.0662078857422 58075.89453125 227.17568969726562 93409.4609375 237.1963653564453 259240.15625 241.15492248535156 513956.3125 242.13885498046875 34329.11328125 244.09310913085938 67330.0703125 244.12962341308594 73822.2421875 255.17054748535156 479930.90625 255.20697021484375 1663985.75 255.21572875976562 53739.421875 261.0906677246094 48291.375 261.1558837890625 150149.375 263.1360778808594 33454.01953125 273.2176208496094 91403.4765625 273.8969421386719 38595.37109375 307.16552734375 57069.65234375 312.1634826660156 37345.65234375 324.1919250488281 50455.609375 325.17620849609375 325067.3125 352.2239990234375 72715.2109375 353.1709899902344 95171.6015625 369.25006103515625 130674.7734375 370.195556640625 49162.60546875 370.23394775390625 315275.03125 377.8630065917969 35352.0703125 387.260498046875 3094653.0 387.28289794921875 36445.18359375 387.30389404296875 85849.5703125 388.2557678222656 231152.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ5 PEPMASS=369.213389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N4O6/c1-2-3-4-5-6-7-15(24)20-12(10-14(19)23)16(25)21-11(17(26)27)8-9-13(18)22/h11-12H,2-10H2,1H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ARHSKMYYDCPOHN-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ5 SCANS=1183 ADDUCT=[M-H2O+H]+ EXACTMASS=386.21653 FORMULA=C17H30N4O6 SPLASH=splash10-03di-2913000000-65fbbca7c592e8bd8a8b MS2_EXPLAINED_INTENSITY=0.9147 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.591495513916016 3636.530029296875 53.318946838378906 3928.418212890625 53.963558197021484 3975.192626953125 54.33502960205078 3453.633544921875 56.04957580566406 4131.3720703125 57.06993865966797 109524.5859375 57.835792541503906 4102.14697265625 58.054622650146484 3643.773193359375 58.43635940551758 3925.259521484375 59.10957336425781 3578.113525390625 60.04446029663086 115762.3828125 67.05432891845703 11521.0537109375 67.5972900390625 3391.824462890625 68.04956817626953 9245.8564453125 69.0448989868164 4381.4990234375 69.44898223876953 3960.785888671875 70.06510925292969 18446.5546875 76.83319091796875 3475.840576171875 81.04473876953125 23026.630859375 81.226806640625 3456.65087890625 82.05255889892578 20050.65234375 83.06043243408203 114336.7109375 84.08081817626953 15593.80859375 84.99446105957031 4665.2138671875 86.0965576171875 5243.39892578125 86.83291625976562 3903.14453125 87.9050521850586 3672.882568359375 93.04305267333984 5654.4189453125 93.0447998046875 69441.375 93.04647064208984 6233.1337890625 95.06047058105469 150125.9375 99.05541229248047 9565.3798828125 107.06047058105469 9058.6650390625 108.05572509765625 31748.23046875 109.06351470947266 9721.1005859375 109.10123443603516 4424.376953125 110.06629943847656 6226.72119140625 110.07137298583984 1275862.0 111.05541229248047 16007.9169921875 112.08708190917969 4339.85302734375 121.03971862792969 6624.2109375 122.07142639160156 30294.701171875 124.0870132446289 33620.0859375 127.11195373535156 7353.833984375 130.0651092529297 7315.2138671875 132.080810546875 6038.373046875 134.07142639160156 33811.625 134.36099243164062 3822.081787109375 136.0870819091797 18267.951171875 138.06631469726562 12882.7734375 146.1325225830078 3731.684814453125 150.06625366210938 5550.23876953125 150.85885620117188 3811.3642578125 151.09788513183594 5310.09326171875 152.08200073242188 32680.28515625 152.14378356933594 7833.96240234375 156.07688903808594 487150.78125 159.0918731689453 16117.583984375 160.4584503173828 4201.49853515625 161.48562622070312 3487.5966796875 162.06639099121094 26392.396484375 163.09791564941406 16049.2314453125 166.0611572265625 5716.2158203125 167.09278869628906 14893.701171875 168.07669067382812 5234.6611328125 168.13861083984375 9010.49609375 172.37586975097656 3706.5771484375 175.7353057861328 4240.03662109375 179.09283447265625 43309.76953125 180.07693481445312 6984.27392578125 181.10903930664062 4993.13671875 181.4363250732422 3964.751708984375 183.14915466308594 7651.001953125 186.12814331054688 5719.458984375 190.06118774414062 16220.9736328125 195.0879669189453 8450.8876953125 195.149169921875 7687.99365234375 196.07186889648438 32140.96484375 196.13333129882812 4105.68701171875 197.103515625 22763.509765625 203.77259826660156 3786.748046875 205.02139282226562 3965.192138671875 207.0880889892578 25048.59765625 208.07186889648438 15589.51171875 214.1439666748047 43705.08203125 215.154296875 6718.111328125 220.1805877685547 3769.928955078125 225.09841918945312 134425.15625 236.17578125 36807.7890625 243.10879516601562 44261.8984375 243.14984130859375 6350.5 259.19281005859375 4475.69677734375 264.17095947265625 66342.96875 269.44818115234375 3721.7548828125 277.20269775390625 14892.4453125 289.20269775390625 5503.8798828125 305.1973571777344 21474.896484375 307.21380615234375 4819.5615234375 321.1927490234375 34408.53125 323.2077331542969 6146.29638671875 333.19244384765625 28752.19140625 341.2591552734375 7019.64208984375 346.5082702636719 3967.6474609375 351.0777587890625 4374.912109375 351.20294189453125 562179.8125 369.2135314941406 232709.671875 369.2532958984375 7791.453125 377.58319091796875 4308.08203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ6 PEPMASS=396.223938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ6 SCANS=923 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2921000000-b9bf74655e988a4f871a MS2_EXPLAINED_INTENSITY=0.8275 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.414833068847656 12468.9599609375 55.741886138916016 14320.9990234375 56.04953384399414 25656.951171875 57.069942474365234 320301.125 58.073265075683594 28731.740234375 60.631168365478516 11971.2705078125 66.62487030029297 12505.3916015625 67.0542984008789 16476.833984375 68.04946899414062 34003.49609375 68.21305847167969 12755.9189453125 68.2529296875 12081.59765625 69.04480743408203 17208.099609375 69.0699462890625 29936.65234375 70.02873992919922 79254.109375 70.065185546875 34274.1484375 70.23677825927734 11712.2939453125 70.2551498413086 12297.2685546875 81.04474639892578 76762.453125 81.04611206054688 12788.494140625 82.05256652832031 27230.224609375 83.06041717529297 532033.875 84.06375122070312 30013.185546875 86.09647369384766 481147.3125 87.05533599853516 520625.4375 87.09984588623047 144857.84375 88.03937530517578 95168.0546875 91.85681915283203 15296.0087890625 92.15965270996094 13606.3720703125 93.04479217529297 360930.8125 94.04814910888672 42470.140625 95.06045532226562 475040.3125 95.43023681640625 12525.5302734375 96.06376647949219 46719.65234375 98.02364349365234 22339.75 98.69725799560547 13288.03515625 100.56564331054688 13330.9208984375 109.06352233886719 18578.455078125 109.10128021240234 23028.98828125 110.04094696044922 16444.638671875 110.0713119506836 6219335.0 110.07628631591797 23761.376953125 110.10284423828125 15997.1611328125 111.05538940429688 52200.7890625 111.0684585571289 219099.828125 111.07475280761719 795500.1875 112.0870132446289 14807.306640625 120.08099365234375 17702.18359375 121.88013458251953 11886.5849609375 122.07141876220703 28802.390625 127.11187744140625 35849.19921875 134.0712432861328 18145.328125 135.05526733398438 14204.1884765625 136.05062866210938 67474.25 136.08700561523438 47360.828125 138.06643676757812 31849.5546875 144.13853454589844 23722.484375 145.05520629882812 15037.544921875 152.7511444091797 13689.978515625 156.025390625 13649.4921875 156.07684326171875 2898971.5 157.0738067626953 37604.59375 157.07582092285156 17680.833984375 157.0802001953125 410804.5625 161.7287139892578 12400.3740234375 162.066162109375 47679.1796875 162.079833984375 11511.9951171875 165.07717895507812 49807.74609375 166.06109619140625 22707.7734375 172.05059814453125 36556.30078125 179.09259033203125 19696.30078125 179.1374053955078 12254.173828125 189.07723999023438 30171.8046875 190.0612335205078 251742.0 191.0929412841797 21335.8515625 192.07696533203125 17044.341796875 207.08778381347656 173882.84375 213.2042999267578 17784.119140625 223.15545654296875 18089.107421875 229.63790893554688 12532.3154296875 235.08267211914062 107642.484375 236.0665740966797 69445.09375 236.17593383789062 518034.09375 237.17242431640625 23974.552734375 237.17922973632812 166589.703125 241.15428161621094 59746.53125 252.1094512939453 63697.52734375 252.15386962890625 13176.6650390625 253.0933074951172 146093.1875 264.1708679199219 804494.6875 265.1659240722656 21956.30859375 265.17431640625 353817.3125 269.1614685058594 20700.6484375 270.12030029296875 94724.5625 270.16473388671875 61828.68359375 280.6732482910156 12991.576171875 282.1813049316406 25420.00390625 283.18505859375 13653.36328125 283.6419677734375 13186.513671875 292.6011962890625 12443.7158203125 326.202880859375 12696.556640625 333.1924743652344 35932.9375 360.203857421875 22304.57421875 361.18817138671875 24092.208984375 378.2138977050781 263715.84375 378.2582702636719 44253.28515625 379.1977844238281 402486.75 396.2243957519531 949475.0625 396.26910400390625 611537.5625 396.2855224609375 22066.287109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ7 PEPMASS=396.224162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ7 SCANS=694 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2922000000-4ec255c834611befc058 MS2_EXPLAINED_INTENSITY=0.9037 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.21549987792969 24192.353515625 56.04960250854492 36152.8671875 57.06996154785156 493703.6875 63.87479782104492 24203.080078125 66.14417266845703 22299.998046875 67.05432891845703 46972.97265625 68.049560546875 36704.20703125 69.04480743408203 24937.6328125 70.0287857055664 148777.8125 75.07930755615234 20653.181640625 78.17333221435547 25316.947265625 81.0448226928711 38515.68359375 82.0525894165039 35799.140625 83.06045532226562 611635.9375 84.83799743652344 23909.013671875 87.05535888671875 1081113.5 88.03939819335938 207842.4375 89.93647003173828 29492.19921875 93.04480743408203 474210.5625 94.63693237304688 20348.09765625 95.06047821044922 650970.75 98.02375030517578 24760.998046875 101.41008758544922 24528.63671875 102.33177185058594 23364.1875 108.05586242675781 27833.27734375 109.101318359375 47677.62109375 110.07139587402344 8270675.0 110.07575225830078 40072.671875 110.07624816894531 22915.375 111.05540466308594 33904.1953125 111.87598419189453 22087.474609375 120.05561065673828 27864.39453125 122.07142639160156 33403.546875 127.1119155883789 96638.2109375 131.822509765625 23363.314453125 132.65951538085938 21482.009765625 136.05072021484375 99717.78125 136.08724975585938 37491.78125 136.27406311035156 20304.291015625 138.06637573242188 21270.779296875 144.0552978515625 23769.82421875 144.13856506347656 29103.755859375 156.07693481445312 3511352.25 157.06097412109375 25186.421875 162.06637573242188 113823.8828125 165.07720947265625 65309.3359375 166.06130981445312 34274.7734375 167.09283447265625 22995.1953125 172.05067443847656 78021.265625 179.0928955078125 38335.375 189.0771484375 48585.12109375 190.06137084960938 478285.75 191.09280395507812 79293.125 192.0772705078125 29339.708984375 195.14930725097656 29564.44921875 207.08790588378906 294104.96875 208.07139587402344 35585.55078125 213.1602783203125 26952.287109375 217.0721435546875 28050.15234375 218.05645751953125 28326.71875 225.0986785888672 30732.951171875 235.08294677734375 216447.96875 236.06698608398438 201937.59375 236.1759490966797 683064.4375 241.1549530029297 96370.609375 252.10897827148438 133778.203125 253.093505859375 305893.1875 264.1617736816406 41825.3828125 264.17095947265625 1212189.75 270.1199951171875 210291.8125 282.18157958984375 33877.5859375 282.3204345703125 23564.15625 286.2455749511719 25062.3984375 298.1762390136719 21927.02734375 333.1923828125 27465.6484375 360.20379638671875 23952.990234375 361.1878356933594 26671.69140625 373.0517578125 25960.826171875 378.2140808105469 519385.59375 379.1978759765625 753460.75 396.2245788574219 1870356.25 397.2083435058594 51438.3046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ8 PEPMASS=372.249177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H33N3O5/c1-4-6-7-8-9-10-15(23)20-13(11-14(19)22)17(24)21-16(18(25)26)12(3)5-2/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t12-,13-,16-/m0/s1 INCHIAUX=NNISTNPKLTVFTB-XEZPLFJOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ8 SCANS=796 ADDUCT=[M+H]+ EXACTMASS=371.24202 FORMULA=C18H33N3O5 SPLASH=splash10-00dr-9522000000-7dc177bd38fdd9046c35 MS2_EXPLAINED_INTENSITY=0.8724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.88228225708008 48289.97265625 52.440643310546875 52291.12109375 53.93278884887695 57549.34765625 55.05430603027344 232526.046875 56.04956817626953 131641.9375 56.84510803222656 55053.2890625 57.069950103759766 2643126.75 60.05568313598633 159530.0 65.59927368164062 59468.03515625 67.05430603027344 252368.765625 69.03358459472656 52487.36328125 69.06991577148438 356457.09375 70.02879333496094 368183.53125 70.06517791748047 2202610.5 70.99478149414062 54838.94921875 71.04918670654297 84689.6875 71.06851196289062 103620.390625 72.0808334350586 5097318.0 72.88352966308594 51339.2578125 74.02372741699219 202303.921875 83.06044006347656 456319.59375 84.0444564819336 1227052.75 84.08082580566406 6753295.5 85.07611083984375 95498.953125 85.59394073486328 56522.2265625 86.09464263916016 86026.6328125 86.09647369384766 5510268.5 87.05355072021484 96399.3046875 87.05534362792969 4230638.5 88.03937530517578 75848.1796875 88.0758056640625 93829.6171875 90.48139953613281 63544.66015625 95.06040954589844 154028.9375 96.08090209960938 126846.25 97.07605743408203 157465.09375 98.02367401123047 147958.1875 98.06024932861328 59318.3984375 98.65298461914062 54167.26171875 99.79911041259766 54746.04296875 101.07108306884766 152035.46875 101.10740661621094 176276.828125 106.76827239990234 52970.8984375 109.1012191772461 359733.9375 110.02374267578125 179710.640625 111.09185791015625 79852.8828125 112.07589721679688 93565.0859375 112.08704376220703 685333.375 112.11215209960938 67343.78125 113.07112884521484 123647.3125 113.10740661621094 110197.015625 114.05510711669922 127735.484375 114.06640625 75548.9921875 114.10277557373047 170158.1875 115.05033874511719 254150.078125 115.08672332763672 294657.8125 115.79198455810547 56502.2265625 116.07076263427734 366921.375 127.1119155883789 1153724.875 127.57711029052734 53992.60546875 128.4764862060547 66685.359375 129.10240173339844 5337470.5 130.05001831054688 722070.5 130.08642578125 783737.75 130.0976104736328 235102.3125 132.10206604003906 407021.59375 133.06092834472656 1144863.375 133.09732055664062 90261.5078125 138.09153747558594 116471.59375 141.10240173339844 165972.25 143.11805725097656 91351.6328125 144.13844299316406 1006238.625 147.0765838623047 1116713.875 147.11294555664062 1552969.125 155.11814880371094 347807.71875 157.10902404785156 59075.5078125 158.09246826171875 553124.9375 166.08644104003906 165077.078125 175.11895751953125 442958.65625 183.11288452148438 162024.71875 186.12399291992188 70411.4296875 187.10772705078125 92060.125 189.12362670898438 115972.125 193.8134002685547 55910.58984375 197.17318725585938 78984.703125 198.1490478515625 72671.7578125 198.185546875 297780.1875 200.13949584960938 145518.765625 212.09210205078125 75174.234375 212.20106506347656 955670.5625 213.15989685058594 675167.6875 224.16465759277344 64913.26953125 226.18016052246094 278732.3125 227.17555236816406 120985.125 229.11880493164062 127255.3125 229.1302032470703 105969.7734375 237.1959686279297 269163.90625 238.1920166015625 58945.1796875 240.1959686279297 614441.0625 241.15487670898438 2100513.25 246.18148803710938 106119.625 255.17050170898438 544271.4375 255.20701599121094 1450057.75 266.18682861328125 107114.1796875 273.2175598144531 195860.96875 280.89794921875 54537.625 283.2134094238281 190586.609375 284.1971130371094 65197.63671875 291.2074279785156 60800.4765625 301.2237854003906 487511.0 309.21759033203125 965987.8125 342.6605529785156 55917.24609375 354.27569580078125 119940.390625 372.260986328125 4569769.0 372.28546142578125 2705442.75 380.43780517578125 51177.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZ9 PEPMASS=387.260157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H34N4O5/c1-2-3-4-5-6-10-16(24)21-14(12-15(20)23)17(25)22-13(18(26)27)9-7-8-11-19/h13-14H,2-12,19H2,1H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-/m0/s1 INCHIAUX=HOPRNPLBAWYAIB-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZ9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZ9 SCANS=672 ADDUCT=[M+H]+ EXACTMASS=386.25292 FORMULA=C18H34N4O5 SPLASH=splash10-0040-9823000000-3c1ea9909ce284afcb8c MS2_EXPLAINED_INTENSITY=0.8656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.2250862121582 52126.18359375 55.00166320800781 52834.28515625 56.0495491027832 281119.3125 57.06991958618164 1866948.0 58.397212982177734 48009.21484375 65.27113342285156 49116.55859375 67.05425262451172 318783.5 68.92230987548828 59347.11328125 69.06993103027344 168509.328125 70.02879333496094 480726.09375 70.06517791748047 158543.53125 74.023681640625 102448.6640625 83.0604248046875 119727.484375 83.08580017089844 48804.96875 84.04444122314453 514472.59375 84.08079528808594 14504274.0 84.08414459228516 65681.6015625 85.06487274169922 58674.3046875 86.09640502929688 67385.9296875 87.05533599853516 3691534.0 88.03936004638672 965017.375 90.75564575195312 47081.296875 98.02369689941406 95465.3828125 100.6292724609375 53925.234375 101.0710220336914 110599.890625 101.10740661621094 238923.59375 101.28141784667969 45681.0234375 101.43025970458984 45892.1875 104.99829864501953 56709.49609375 109.10128021240234 126682.7421875 111.09184265136719 290058.71875 112.07579803466797 241794.125 115.04573822021484 43176.4921875 115.05025482177734 105517.4921875 117.25067138671875 49847.3984375 124.62588500976562 46206.4921875 126.1277847290039 91610.1015625 127.11183166503906 330770.1875 128.07057189941406 64566.453125 129.1023712158203 12199410.0 130.04994201660156 309305.28125 130.0863800048828 1749407.0 133.06072998046875 326258.9375 139.08663940429688 151803.515625 144.13832092285156 286276.59375 147.07650756835938 441228.46875 147.1129150390625 3165688.0 154.85098266601562 50101.4453125 157.09722900390625 116106.0390625 163.08660888671875 64844.16015625 167.08197021484375 56792.5546875 171.76959228515625 48839.62109375 181.01754760742188 52456.0703125 184.10813903808594 148466.5625 198.1238555908203 82112.078125 200.5041961669922 58991.34375 208.10812377929688 91679.765625 209.09213256835938 366953.75 209.35304260253906 53347.9765625 210.18536376953125 209730.0 213.1597900390625 112225.484375 226.11875915527344 504297.71875 227.10301208496094 85907.84375 237.19618225097656 370459.15625 241.15481567382812 703581.3125 243.1459197998047 59767.47265625 244.12928771972656 176878.984375 255.17044067382812 171157.1875 255.1980438232422 94281.9375 255.20689392089844 2928525.5 255.2156524658203 95379.078125 261.1558837890625 231404.890625 273.2173156738281 139569.875 283.2022399902344 84385.78125 290.449462890625 50651.6484375 308.79351806640625 50291.421875 325.1763610839844 78338.5625 351.23944091796875 63157.83203125 352.2230224609375 168865.0 353.20660400390625 58483.8125 369.250244140625 311111.84375 370.233642578125 611410.8125 387.2436828613281 92616.875 387.2604064941406 6821375.0 387.29364013671875 66413.1015625 409.13580322265625 48710.9453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZA PEPMASS=445.244558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H32N4O5/c1-2-3-4-5-6-11-21(29)26-18(13-20(24)28)22(30)27-19(23(31)32)12-15-14-25-17-10-8-7-9-16(15)17/h7-10,14,18-19,25H,2-6,11-13H2,1H3,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=RYWPBYVRVSWDBK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZA SCANS=693 ADDUCT=[M+H]+ EXACTMASS=444.23727 FORMULA=C23H32N4O5 SPLASH=splash10-08fr-1910100000-06164adba3adde7c1b27 MS2_EXPLAINED_INTENSITY=0.893 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.14647674560547 42474.10546875 54.324363708496094 39834.125 56.04951858520508 90171.046875 57.06993103027344 533843.6875 57.783329010009766 46269.0078125 64.53185272216797 39769.765625 64.62437438964844 35343.16796875 66.5903091430664 37654.33984375 68.0495376586914 49948.78125 76.279541015625 50309.4140625 77.7703857421875 39519.51953125 81.04474639892578 152267.234375 81.40705108642578 43601.4296875 82.05259704589844 187910.171875 83.06043243408203 1724353.5 83.0616683959961 28781.330078125 84.08077239990234 73902.46875 87.05533599853516 70250.96875 91.05427551269531 1349423.25 93.04479217529297 1098489.75 95.06045532226562 1285037.125 97.47338104248047 47394.25390625 102.33344268798828 38828.39453125 107.04947662353516 61062.00390625 107.14067840576172 37537.77734375 108.05567169189453 41092.09765625 109.10127258300781 57057.36328125 110.06488800048828 67772.328125 110.07132720947266 20641044.0 110.0765151977539 105438.1484375 111.05538940429688 67749.3046875 112.0870590209961 70819.9609375 113.91267395019531 37777.51953125 118.06512451171875 97671.8203125 118.10556030273438 42459.2890625 119.04930114746094 1215865.5 127.1119155883789 67830.734375 134.07176208496094 48094.71875 136.07583618164062 6857208.5 140.24258422851562 39942.78125 146.53968811035156 43958.5390625 153.90383911132812 40610.22265625 156.0768585205078 12859290.0 166.06130981445312 100772.4375 172.9412841796875 39593.6328125 187.6056671142578 39255.0859375 228.1133270263672 131094.40625 233.61094665527344 42458.828125 235.39974975585938 41970.63671875 236.17596435546875 1794051.375 240.1134796142578 55247.91015625 241.15493774414062 72071.8125 250.3500518798828 37408.3046875 262.18048095703125 278714.0625 263.3412170410156 40410.83984375 264.1709289550781 2633844.5 273.13470458984375 120096.7578125 275.4188232421875 43288.26953125 282.18133544921875 113098.5859375 284.10382080078125 82395.2578125 290.17547607421875 102549.84375 301.1296081542969 295927.78125 319.1403503417969 536281.8125 331.4903869628906 43704.65234375 357.4105529785156 45761.171875 361.1207580566406 40106.3671875 383.2444152832031 132311.375 392.3710632324219 41968.58203125 427.234619140625 445349.21875 445.2448425292969 5126157.5 445.275634765625 63072.23828125 445.28521728515625 111495.078125 445.306884765625 42323.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZB PEPMASS=387.248779 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O6/c1-4-6-7-8-9-10-15(22)20-14(11-12-16(23)24)18(25)21-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NMLFXOKVOMAGAB-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZB SCANS=824 ADDUCT=[M+H]+ EXACTMASS=386.24169 FORMULA=C19H34N2O6 SPLASH=splash10-0040-9621000000-269ff568953eab21a711 MS2_EXPLAINED_INTENSITY=0.8163 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.009971618652344 31661.775390625 56.04957962036133 245594.421875 57.0699462890625 1183406.875 58.073333740234375 82293.1171875 60.71442413330078 29957.966796875 67.05427551269531 180249.28125 69.06995391845703 384759.34375 69.52338409423828 30400.7109375 70.02881622314453 145062.921875 70.0652084350586 163785.296875 72.08077239990234 65646.4765625 78.01739501953125 52183.671875 79.05431365966797 52536.4453125 82.06529998779297 33811.09375 83.0604476928711 431766.09375 84.04443359375 3550601.5 84.06378173828125 121328.203125 84.08082580566406 6360748.0 85.02850341796875 152257.484375 85.04159545898438 32804.546875 85.0478286743164 230333.25 85.0649185180664 42615.20703125 85.077880859375 69248.0859375 85.0842056274414 1090924.25 85.0869369506836 48324.87890625 86.09648132324219 6880485.5 87.05535888671875 665627.8125 87.09349060058594 34773.6953125 87.09983825683594 485600.71875 88.03936767578125 215449.484375 93.57128143310547 32618.3515625 101.07105255126953 166894.6875 101.10733032226562 88880.4921875 102.05506134033203 2303000.25 105.0699691772461 1028812.625 109.10124969482422 85226.4140625 110.07147979736328 224563.890625 111.07440185546875 30087.8828125 111.09181213378906 90538.1484375 112.07584381103516 65096.7265625 112.08720397949219 31536.353515625 117.86927032470703 29343.33984375 119.03597259521484 31081.2734375 119.04952239990234 29922.14453125 126.12789154052734 103560.109375 127.11175537109375 182024.96875 129.06605529785156 90866.5625 129.10240173339844 4993503.0 130.05003356933594 678355.9375 130.08641052246094 413352.78125 130.0994110107422 82518.7109375 130.10574340820312 986989.625 130.10882568359375 66050.3046875 131.05340576171875 103818.21875 131.08982849121094 105081.3203125 132.10211181640625 291364.5625 133.0609130859375 97623.359375 140.61410522460938 30008.6484375 141.21527099609375 28106.544921875 144.13844299316406 561896.125 145.14170837402344 232284.5625 147.07655334472656 609968.875 147.1129608154297 716202.125 148.06057739257812 793734.125 148.07998657226562 155935.203125 148.10997009277344 29956.171875 148.11639404296875 106524.734375 150.0931396484375 31494.025390625 152.7210235595703 31186.525390625 155.35203552246094 27267.009765625 156.07688903808594 77790.734375 161.91587829589844 31330.955078125 171.67356872558594 28531.109375 175.80470275878906 33584.23828125 179.67041015625 27797.3984375 197.12857055664062 60021.9765625 200.89268493652344 27801.951171875 208.10809326171875 31064.5703125 209.08663940429688 31173.474609375 209.09259033203125 58986.83203125 210.18502807617188 37638.4609375 211.18862915039062 30132.890625 212.20114135742188 1258670.625 213.20452880859375 116068.1015625 214.51284790039062 29704.865234375 224.5497589111328 31117.8203125 226.1190185546875 72705.328125 227.17555236816406 66959.875 228.15969848632812 384230.1875 228.1787567138672 67616.6015625 237.19651794433594 120818.234375 238.19989013671875 123908.4296875 240.19602966308594 1004537.5625 241.15499877929688 109785.8203125 241.19960021972656 54636.5546875 243.1341552734375 62112.62109375 244.12960815429688 46321.66015625 244.13735961914062 42851.84375 255.17059326171875 331812.40625 255.20700073242188 1054813.625 256.1546325683594 1159990.875 256.17376708984375 339873.625 256.2020263671875 28340.564453125 256.2104187011719 654720.875 261.14483642578125 38443.359375 273.21710205078125 37076.76171875 274.2212829589844 97813.015625 308.8441162109375 29656.96875 310.3844909667969 33896.3046875 325.1753234863281 33486.38671875 327.1370849609375 28721.470703125 331.1688537597656 85379.8125 369.25006103515625 54109.28125 369.2947692871094 78179.5703125 370.2345886230469 136368.1875 370.2789001464844 51628.78125 387.1846618652344 37190.75 387.2338562011719 52650.13671875 387.2605895996094 1108836.75 387.3052673339844 1167828.0 388.2562255859375 52187.98046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZC PEPMASS=410.239594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZC SCANS=1084 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-08fr-2910100000-ed1e544c517988f17bda MS2_EXPLAINED_INTENSITY=0.8762 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.155948638916016 62929.98046875 56.049556732177734 409405.375 57.069950103759766 778953.75 57.68115997314453 68613.3359375 57.79869842529297 76727.703125 67.05431365966797 87488.4921875 67.93468475341797 90552.5234375 69.06989288330078 89347.421875 71.84441375732422 65307.8828125 72.9957275390625 67075.34375 76.91761016845703 68574.5 80.50269317626953 73270.2421875 80.62702941894531 83219.09375 82.05268096923828 140979.609375 83.05701446533203 77353.7578125 83.05885314941406 126799.109375 83.06041717529297 1951583.25 84.04438018798828 408393.6875 84.08081817626953 9888851.0 85.25436401367188 73989.1875 86.7942886352539 73797.296875 88.93025970458984 67927.5859375 93.0447998046875 1372079.75 93.8487319946289 74649.796875 95.06046295166016 1759528.875 101.07108306884766 125507.5234375 101.10739135742188 179867.859375 103.90206146240234 68066.875 110.07135772705078 26551266.0 110.07544708251953 126497.4453125 110.07622528076172 81661.5390625 111.05545043945312 174575.015625 111.09184265136719 163207.484375 112.07577514648438 161414.734375 112.08697509765625 99386.6953125 114.26968383789062 74887.109375 125.02186584472656 82117.34375 126.12794494628906 138901.78125 129.10238647460938 4843385.0 144.13836669921875 328505.875 147.1128387451172 264732.40625 156.0768585205078 20331966.0 162.58631896972656 71498.28125 167.2101287841797 73824.6171875 174.54136657714844 74683.359375 176.0819091796875 79262.875 176.11830139160156 212799.75 180.3075714111328 72579.125 188.345947265625 76554.453125 220.11904907226562 85294.2109375 220.18087768554688 98691.0703125 223.10787963867188 79168.03125 225.53147888183594 68630.03125 231.12420654296875 1050276.625 236.1759796142578 1552021.25 237.1959991455078 166268.890625 255.1711883544922 101995.9375 255.2069549560547 481225.78125 264.16180419921875 142441.421875 264.1708984375 3309757.75 266.12860107421875 71292.7890625 266.161376953125 167625.78125 282.1811828613281 238813.78125 284.1716613769531 370068.65625 374.25531005859375 379460.625 378.9034423828125 74739.4765625 392.26593017578125 583676.3125 410.2413024902344 501790.53125 410.27642822265625 7522759.5 411.4033508300781 90705.28125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZD PEPMASS=410.239764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZD SCANS=681 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-08fr-3910100000-c7db8c243990b4c7804f MS2_EXPLAINED_INTENSITY=0.905 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.017765045166016 69159.2265625 52.567256927490234 66571.09375 54.169986724853516 71601.828125 56.04950714111328 314757.1875 56.5919075012207 70326.125 56.752288818359375 82702.8203125 56.90061569213867 74991.7578125 57.0699577331543 1588940.75 57.23162841796875 73343.3828125 57.610958099365234 66358.4921875 57.938358306884766 66944.8046875 58.13869857788086 78534.5859375 59.988983154296875 75150.34375 67.05427551269531 73604.8359375 67.27628326416016 76894.1875 68.04963684082031 81115.1640625 76.78947448730469 82440.59375 81.04475402832031 192008.984375 82.05281066894531 103624.9140625 83.0604248046875 4402585.5 84.04444885253906 4831093.5 84.0808334350586 3900538.75 85.02854919433594 94939.5234375 88.07572937011719 226867.78125 93.04304504394531 115614.78125 93.04480743408203 1543193.875 95.06047058105469 2038832.625 95.06187438964844 45785.875 95.06239318847656 82698.0703125 96.43316650390625 74946.078125 96.95801544189453 78088.9140625 101.071044921875 694057.9375 102.0550308227539 158637.34375 110.07135772705078 29378306.0 110.07579803466797 139224.203125 110.07622528076172 102049.5390625 111.05526733398438 84334.9921875 111.09188079833984 83816.03125 111.769775390625 73178.53125 127.11188507080078 149364.71875 129.0659942626953 407802.0 129.10240173339844 2076469.375 130.0500030517578 771374.8125 130.08653259277344 78045.34375 138.06629943847656 97800.359375 144.13841247558594 3163683.25 147.07662963867188 208294.484375 147.1130828857422 119256.6171875 147.9515380859375 72091.328125 156.07687377929688 19759104.0 156.08522033691406 106466.359375 176.0819549560547 590558.5 182.1542205810547 108700.921875 188.67709350585938 78343.71875 188.6825714111328 99595.3828125 210.14910888671875 133595.84375 220.1195068359375 290219.8125 221.10342407226562 520125.65625 227.17567443847656 293662.1875 231.1240997314453 386496.78125 234.84791564941406 78891.34375 236.17593383789062 2435710.5 236.18328857421875 156524.625 249.0981903076172 401182.125 255.1706085205078 1198454.625 255.2070770263672 119300.1171875 264.1709289550781 5176825.0 266.1250915527344 222701.515625 267.10888671875 362256.6875 282.181396484375 250701.046875 284.1351318359375 169067.5 284.17181396484375 95352.5546875 374.25592041015625 190175.78125 382.3219299316406 71786.109375 392.2295837402344 555377.9375 392.2659912109375 442288.03125 393.21319580078125 401074.6875 410.240234375 4010987.75 410.2763671875 2685542.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZE PEPMASS=386.264893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H35N3O5/c1-4-6-7-8-9-10-16(24)21-14(11-12-15(20)23)18(25)22-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NKCUVSPJPFNQJD-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZE SCANS=797 ADDUCT=[M+H]+ EXACTMASS=385.25767 FORMULA=C19H35N3O5 SPLASH=splash10-0040-9821000000-3cb30e142aad0f048fe5 MS2_EXPLAINED_INTENSITY=0.9144 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.07928466796875 83535.6953125 56.04952621459961 423342.75 57.069950103759766 2247530.0 59.549346923828125 72811.234375 62.44786071777344 79289.625 63.48664093017578 73879.6953125 65.74459838867188 81653.8359375 66.92362976074219 80959.9765625 67.05428314208984 309551.4375 68.26866912841797 78918.9765625 69.06995391845703 976786.0 70.0651626586914 126053.28125 74.06011199951172 102770.0234375 83.0604248046875 1621492.0 84.04442596435547 5522036.0 84.08081817626953 20338336.0 84.08364868164062 144560.28125 84.0840072631836 70587.34375 86.09647369384766 13629437.0 88.07574462890625 194319.953125 100.97831726074219 79722.0546875 101.07105255126953 942138.4375 101.10737609863281 559560.8125 102.05516052246094 95927.6328125 102.09149932861328 76356.4375 109.10138702392578 175343.34375 110.07135009765625 457861.71875 111.0748519897461 180937.609375 111.09178924560547 162036.796875 112.07577514648438 356724.8125 118.5046615600586 88704.671875 126.12786102294922 162379.734375 127.11187744140625 368919.03125 129.06600952148438 195962.03125 129.10238647460938 19549362.0 129.10867309570312 129507.421875 130.05001831054688 4019606.75 130.0546417236328 98297.859375 130.08639526367188 1602831.5 132.10205078125 295010.21875 135.09225463867188 81151.5 138.32418823242188 82760.3828125 144.138427734375 3032207.75 146.2073516845703 86148.7265625 147.07252502441406 96198.9375 147.0765380859375 6184077.0 147.1129150390625 3333182.5 150.88426208496094 86414.6328125 156.07679748535156 247793.953125 157.08013916015625 131886.703125 163.4998779296875 73639.765625 182.1540069580078 108913.7890625 183.28192138671875 71474.3828125 197.12840270996094 145244.328125 197.1650390625 136696.703125 210.14898681640625 111254.09375 210.1853790283203 331104.5 212.2010498046875 1445280.625 227.1755828857422 476388.03125 237.1964569091797 934894.5625 240.1959991455078 889037.0625 242.15057373046875 181638.0 243.1343231201172 161895.03125 243.17037963867188 87627.890625 255.17054748535156 2296757.5 255.19810485839844 152871.9375 255.20693969726562 5395212.0 260.1971130371094 410872.125 273.2177429199219 675577.125 368.2907409667969 288338.875 369.275146484375 166541.3125 373.78070068359375 90828.671875 386.30157470703125 6875272.5 402.0242919921875 88268.6328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZF PEPMASS=420.249542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H33N3O5/c1-2-3-4-5-9-12-20(27)24-17(13-14-19(23)26)21(28)25-18(22(29)30)15-16-10-7-6-8-11-16/h6-8,10-11,17-18H,2-5,9,12-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18-/m0/s1 INCHIAUX=SKFRMZMTKHLEHU-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZF SCANS=788 ADDUCT=[M+H]+ EXACTMASS=419.24202 FORMULA=C22H33N3O5 SPLASH=splash10-00ai-4910000000-6abdf2eacd1d5205b248 MS2_EXPLAINED_INTENSITY=0.9195 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049564361572266 205290.71875 57.06993865966797 848886.3125 58.39200973510742 48724.2109375 58.90481185913086 48502.3515625 60.0338249206543 51849.57421875 60.044464111328125 201464.265625 62.4918327331543 49724.92578125 67.0542984008789 168040.96875 69.06987762451172 109485.484375 70.11787414550781 44260.2578125 70.25196075439453 42621.515625 74.26660919189453 42969.80859375 80.97032165527344 46852.49609375 83.0604248046875 1082176.625 84.04443359375 3178962.25 84.08081817626953 10008778.0 88.07576751708984 106888.4140625 91.47233581542969 48526.87890625 93.0699462890625 156167.078125 94.37281036376953 43420.1171875 95.06045532226562 70047.71875 101.07108306884766 351676.875 101.10746002197266 167675.5625 102.05508422851562 103639.0625 103.05431365966797 355536.875 104.05274200439453 54039.5546875 110.07140350341797 778039.625 111.06857299804688 91452.71875 111.07477569580078 223283.171875 111.09182739257812 95620.5390625 112.07588195800781 193015.875 115.71269989013672 41600.1015625 118.06520080566406 217814.671875 120.08091735839844 11284318.0 126.12786865234375 86263.1171875 127.11193084716797 109882.3359375 129.06607055664062 63180.14453125 129.10240173339844 8137945.0 130.05001831054688 2483666.25 130.08641052246094 930951.6875 144.138427734375 1416224.375 147.07655334472656 3159197.25 147.11293029785156 1802922.125 150.05824279785156 92387.34375 154.1477508544922 47534.0390625 156.07693481445312 225801.015625 157.0802001953125 90435.9921875 166.08645629882812 158605.28125 166.70782470703125 47103.53515625 207.11297607421875 94252.078125 210.14910888671875 49482.203125 210.18551635742188 106750.9921875 227.17552185058594 227536.359375 237.19631958007812 348515.75 242.52798461914062 51313.6015625 243.3600311279297 49125.84765625 246.18540954589844 751467.0625 255.17056274414062 928620.25 255.20700073242188 2226427.25 255.21568298339844 60798.29296875 265.1744689941406 95617.796875 273.2173767089844 156460.609375 274.1805419921875 478333.375 277.1186828613281 104722.1328125 285.8504943847656 52865.78125 294.14532470703125 95568.234375 294.1816711425781 171534.90625 301.4395751953125 50476.37890625 334.69036865234375 49243.08984375 383.3049621582031 46040.05078125 402.2756042480469 201985.390625 403.259765625 73358.421875 420.2439270019531 57107.55859375 420.28607177734375 3040425.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZG PEPMASS=339.20269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-14(21)18-10-15(22)20-13(16(23)24)8-12-9-17-11-19-12/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=XNTSTYAAOPSIFC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZG SCANS=698 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-03di-1921000000-87cdbeba23732646e9c3 MS2_EXPLAINED_INTENSITY=0.892 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.176937103271484 37410.38671875 55.11415100097656 33066.84375 56.04955291748047 39117.40234375 57.069950103759766 1170767.625 57.10216522216797 41210.1484375 64.07682037353516 37022.61328125 67.05428314208984 125864.984375 67.9170913696289 35543.77734375 68.04956817626953 60450.41015625 69.73908233642578 32679.998046875 70.63087463378906 34429.8359375 72.63113403320312 37663.65234375 73.40351104736328 36136.265625 77.21370697021484 38626.49609375 81.04476165771484 125637.1328125 82.05255126953125 93688.53125 83.05884552001953 67251.515625 83.06044006347656 1474595.125 86.09650421142578 179803.578125 93.04481506347656 1128689.375 95.06046295166016 1113400.5 95.06239318847656 62483.3125 109.10125732421875 150098.53125 110.06626892089844 61751.36328125 110.0713119506836 20623884.0 110.07630920410156 67680.7421875 110.07740783691406 39752.19921875 111.05526733398438 109430.65625 112.08696746826172 43645.2578125 115.04049682617188 36649.48828125 120.65284729003906 34403.703125 121.039794921875 63476.42578125 122.07145690917969 439413.0 127.1119384765625 214690.90625 134.07138061523438 43941.65625 138.0663299560547 88203.90625 150.06634521484375 82018.15625 153.6309356689453 37954.55078125 156.076904296875 4639942.0 156.08021545410156 31205.6640625 156.13864135742188 45882.65625 160.18458557128906 36390.28515625 160.477783203125 34076.14453125 167.09295654296875 365221.375 178.06118774414062 145771.703125 180.1132049560547 85876.453125 183.1494140625 37522.05078125 184.1333770751953 62858.4296875 193.1387176513672 33730.86328125 195.08778381347656 363656.875 200.42013549804688 33877.43359375 208.1080780029297 77350.5859375 213.0984344482422 1193918.0 220.18081665039062 44732.76171875 224.02943420410156 33410.87890625 236.17596435546875 3013068.0 241.15463256835938 51476.625 261.75439453125 39251.09375 264.17095947265625 3530854.25 264.18060302734375 79972.21875 277.2027893066406 48900.46484375 321.1924133300781 653051.9375 339.2030334472656 4049993.75 359.43768310546875 33114.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZH PEPMASS=419.240022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H30N6O4/c1-2-3-4-5-6-7-18(27)25-16(8-14-10-21-12-23-14)19(28)26-17(20(29)30)9-15-11-22-13-24-15/h10-13,16-17H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,27)(H,26,28)(H,29,30)/t16-,17-/m0/s1 INCHIAUX=AIRFUNHLPDXIHL-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZH SCANS=1141 ADDUCT=[M+H]+ EXACTMASS=418.23285 FORMULA=C20H30N6O4 SPLASH=splash10-03di-1910100000-23297e1d50f5cf950591 MS2_EXPLAINED_INTENSITY=0.9123 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.066261291503906 37815.49609375 55.39344787597656 38897.30859375 55.49473190307617 35323.609375 56.049530029296875 49579.88671875 57.06995391845703 350692.875 60.04446792602539 104896.71875 60.13832473754883 39017.90625 61.010677337646484 38920.9296875 68.04949951171875 61496.99609375 71.0855712890625 86535.140625 74.14097595214844 39443.1171875 74.5602798461914 32628.865234375 75.15316772460938 32325.73828125 79.1650619506836 36624.90234375 81.04475402832031 103840.4453125 82.05252075195312 61531.9921875 83.06043243408203 1306031.875 83.4864273071289 34100.41796875 84.080810546875 36831.78515625 85.10118865966797 40724.35546875 93.04478454589844 845649.1875 95.06046295166016 1055160.5 97.07592010498047 36565.49609375 101.21839141845703 40743.578125 104.0528793334961 41067.6015625 110.04126739501953 44585.8125 110.06625366210938 56425.14453125 110.07131958007812 17324256.0 110.07637786865234 51157.15234375 111.0555191040039 55089.67578125 112.27861022949219 40502.078125 120.05569458007812 53262.61328125 121.03943634033203 42903.80859375 127.11189270019531 42193.0234375 127.4422378540039 39844.57421875 131.97315979003906 35584.6640625 133.0318603515625 43700.0625 134.0712432861328 43205.48828125 149.02337646484375 197270.609375 150.05857849121094 100259.953125 156.07687377929688 7654524.0 168.138427734375 41314.40234375 168.4528350830078 40096.98828125 179.31675720214844 37678.86328125 194.69818115234375 35394.7421875 202.10874938964844 160296.40625 211.86495971679688 36014.1484375 218.16526794433594 43168.82421875 220.1812286376953 52244.63671875 232.11720275878906 40928.30859375 235.5418701171875 35357.390625 236.17593383789062 1758873.25 258.0988464355469 98211.5625 264.17095947265625 2655602.0 275.12542724609375 233142.234375 282.1811828613281 271212.625 293.1357116699219 117159.46875 299.6781311035156 38244.51953125 326.23138427734375 35279.484375 337.61846923828125 38028.33984375 344.6055603027344 43682.0390625 345.1845397949219 322548.5625 357.24029541015625 105731.3828125 401.22991943359375 866684.3125 419.240478515625 2331266.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZI PEPMASS=395.265127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H34N4O4/c1-4-6-7-8-9-10-17(25)23-16(11-15-12-21-13-22-15)19(26)24-18(20(27)28)14(3)5-2/h12-14,16,18H,4-11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t14-,16-,18-/m0/s1 INCHIAUX=WNCPWRKQHLZPMV-ZVZYQTTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZI SCANS=776 ADDUCT=[M+H]+ EXACTMASS=394.25801 FORMULA=C20H34N4O4 SPLASH=splash10-03di-2921000000-b28032ff0b3954dcc7af MS2_EXPLAINED_INTENSITY=0.8915 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.24760055541992 186401.75 57.069923400878906 2106691.5 58.733882904052734 196925.0 59.51029968261719 218356.921875 61.782962799072266 179136.125 62.53298568725586 197414.3125 64.704345703125 215300.0625 65.82771301269531 173613.125 65.88870239257812 185946.0625 66.2631607055664 185601.171875 69.06995391845703 1084993.5 76.39278411865234 224021.0625 76.815185546875 207719.484375 81.04478454589844 321675.40625 83.06043243408203 4459737.5 86.09648895263672 17338758.0 86.09894561767578 250977.765625 86.35336303710938 209731.9375 91.50208282470703 216557.453125 93.0447998046875 3890473.0 95.06045532226562 3713311.5 100.99600982666016 174444.28125 104.60516357421875 174564.1875 110.06645202636719 237168.5625 110.07137298583984 70091144.0 110.07581329345703 252604.203125 110.07635498046875 252065.640625 111.05543518066406 328775.53125 123.07997131347656 192900.75 156.07688903808594 35591188.0 166.06092834472656 260351.09375 171.87925720214844 208726.671875 178.13404846191406 550345.6875 197.0200653076172 191853.859375 212.2011260986328 601402.125 216.23416137695312 227570.234375 220.180419921875 336856.09375 223.15553283691406 443329.46875 227.3877410888672 217920.78125 234.12428283691406 256257.453125 236.1759796142578 8110144.5 236.18748474121094 268521.59375 240.19595336914062 341946.6875 251.15065002441406 567908.5625 264.17095947265625 13683075.0 269.16119384765625 1400392.25 282.18121337890625 564530.0625 318.26214599609375 207088.640625 356.18450927734375 200265.734375 377.25494384765625 1538487.25 395.265625 15736613.0 398.637451171875 201102.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZJ PEPMASS=410.276097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZJ SCANS=673 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-3910100000-ec735e90cec837c2d0a9 MS2_EXPLAINED_INTENSITY=0.9033 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.00783920288086 66678.15625 55.10578536987305 53273.08203125 55.472225189208984 61898.87890625 56.049522399902344 451861.0 57.06993865966797 1319046.5 58.50012969970703 54005.35546875 59.731964111328125 58962.30078125 59.923095703125 51756.26171875 67.05430603027344 82593.5 68.04946899414062 140403.0625 69.0699462890625 88704.515625 74.06011199951172 67187.0234375 81.0448226928711 136691.34375 82.05261993408203 196892.90625 83.06041717529297 3752280.25 84.04442596435547 4031379.75 84.08081817626953 5874134.5 85.02843475341797 163297.75 88.07572174072266 131115.40625 89.8723373413086 55723.23828125 93.0447769165039 1653596.625 95.0604476928711 1763670.5 101.0710220336914 519019.96875 101.107421875 162458.484375 102.05497741699219 151208.125 102.09146118164062 78173.96875 109.1013412475586 136074.3125 110.05347442626953 53649.12109375 110.06665802001953 90585.1875 110.07131958007812 28433282.0 110.07654571533203 94558.046875 112.07575225830078 78592.890625 112.08707427978516 96142.4140625 120.05552673339844 68668.8828125 127.11180877685547 195779.828125 129.0660400390625 324054.5 129.10238647460938 2662882.25 130.0500030517578 479982.6875 130.08639526367188 128827.765625 136.24119567871094 53603.0078125 138.06629943847656 98291.7890625 144.138427734375 2709115.0 147.07662963867188 68766.171875 147.1129150390625 129622.6015625 148.08697509765625 128783.6953125 155.09291076660156 64119.5390625 156.06861877441406 85454.671875 156.06964111328125 79949.484375 156.0768280029297 21043016.0 159.0915069580078 59675.55859375 166.06137084960938 99351.1328125 176.08192443847656 391449.8125 176.11822509765625 87301.875 180.19615173339844 62425.1640625 190.44435119628906 54648.421875 210.1490020751953 110611.2734375 220.11941528320312 242933.9375 221.103515625 327048.21875 227.17547607421875 135856.703125 229.4729461669922 58908.37109375 231.1242218017578 667996.4375 236.17593383789062 2126902.5 237.19610595703125 122859.0390625 245.47540283203125 58343.40234375 248.11451721191406 109286.3359375 249.09840393066406 283711.71875 255.1705780029297 766602.125 255.20755004882812 341498.5625 255.3357696533203 59837.30078125 263.5375671386719 61566.44140625 264.1708679199219 4393671.5 266.1250305175781 137443.5 266.1615295410156 133761.359375 267.1090087890625 255607.5625 282.18170166015625 256025.359375 284.13555908203125 129899.8359375 284.1723937988281 150951.890625 339.26361083984375 57466.51171875 344.313720703125 58641.4375 345.846923828125 57485.328125 374.2553405761719 215669.390625 375.2580261230469 60110.98046875 392.229736328125 363350.5625 392.2655029296875 417217.40625 393.2134704589844 330935.65625 401.8468322753906 58261.2734375 410.2402038574219 3196174.0 410.2764587402344 4841575.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZK PEPMASS=410.276089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZK SCANS=14318 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-3900100000-5fb6aaf354ed6c66f40d MS2_EXPLAINED_INTENSITY=0.8178 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.64418411254883 2432.510498046875 51.46671676635742 2679.81689453125 51.54338455200195 2658.061279296875 52.310569763183594 2860.832275390625 52.96596908569336 2745.7451171875 53.30509567260742 2610.193603515625 55.15727615356445 2713.8759765625 55.213375091552734 2621.76708984375 57.0699462890625 7766.6630859375 57.398433685302734 3071.759521484375 57.433860778808594 2705.293701171875 61.57707214355469 3206.13330078125 65.52938079833984 2800.146728515625 67.08306884765625 2869.781494140625 79.32695007324219 2784.807861328125 80.48762512207031 2602.40283203125 83.06037139892578 15999.7373046875 84.07918548583984 4662.966796875 84.080810546875 111470.984375 91.63496398925781 2749.39453125 93.04479217529297 12184.947265625 95.0604476928711 14582.560546875 98.92668151855469 3096.382568359375 99.05711364746094 3307.21484375 106.50990295410156 2791.3017578125 110.07137298583984 275631.6875 112.68296813964844 3032.609619140625 122.04623413085938 2852.87890625 129.1023712158203 44060.34765625 145.14927673339844 3905.8505859375 145.24050903320312 2787.068359375 156.07684326171875 192740.890625 156.13470458984375 2862.533447265625 156.99842834472656 3009.541748046875 190.71578979492188 2776.585205078125 219.88449096679688 2777.316650390625 220.69021606445312 3029.79248046875 231.12451171875 7483.544921875 236.1757049560547 13795.4990234375 255.20684814453125 5844.0263671875 264.1708984375 20616.55859375 371.40740966796875 2793.4365234375 374.2553405761719 4552.5244140625 374.2809143066406 3277.970947265625 400.7424621582031 2899.2490234375 410.2252197265625 3556.3037109375 410.2765197753906 71502.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZL PEPMASS=413.221666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H32N4O4S/c1-3-4-5-6-7-8-17(24)22-16(11-14-12-20-13-21-14)18(25)23-15(19(26)27)9-10-28-2/h12-13,15-16H,3-11H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=ISORSIDUUQNYIF-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZL SCANS=1104 ADDUCT=[M+H]+ EXACTMASS=412.21443 FORMULA=C19H32N4O4S SPLASH=splash10-03di-2940000000-7338d058de31e41f4354 MS2_EXPLAINED_INTENSITY=0.9259 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.500240325927734 5864.7734375 56.049530029296875 55778.2421875 57.06993865966797 178374.625 57.37075424194336 5632.33203125 61.01056671142578 10856.3251953125 61.18315505981445 5367.6865234375 67.05419158935547 20045.552734375 68.04953002929688 27553.2890625 69.69927215576172 6078.64794921875 70.06509399414062 7915.35986328125 80.85546875 5516.6318359375 80.85691833496094 6131.24072265625 81.0447769165039 43816.05859375 82.05257415771484 24085.685546875 82.70931243896484 5313.31494140625 83.05864715576172 5928.78466796875 83.06040954589844 575664.375 84.04438018798828 10087.2041015625 84.08076477050781 35002.27734375 85.08409881591797 15154.32421875 87.02619171142578 6307.98779296875 88.69002532958984 5954.51611328125 90.41594696044922 8057.64501953125 93.04276275634766 10722.8642578125 93.04476928710938 475279.09375 93.0475082397461 8366.978515625 94.66949462890625 5362.84814453125 95.05841064453125 8665.630859375 95.06041717529297 280014.6875 97.03937530517578 5513.48876953125 98.09644317626953 15515.85546875 99.43616485595703 5141.50244140625 100.5339584350586 6144.78466796875 104.05274963378906 12828.4326171875 105.49250793457031 5847.39208984375 109.06342315673828 7261.904296875 109.10127258300781 7283.05126953125 110.06034088134766 7877.548828125 110.06596374511719 32111.345703125 110.07108306884766 6992855.0 110.07606506347656 37260.09375 110.07760620117188 26056.404296875 110.08042907714844 11549.9521484375 110.10142517089844 8335.4423828125 111.05533599853516 22062.3984375 111.06822204589844 6599.8701171875 111.07476806640625 46032.8515625 112.07818603515625 8595.2548828125 112.08674621582031 6476.27978515625 121.03971099853516 13129.8056640625 122.07132720947266 5873.4462890625 127.11170959472656 13890.7978515625 129.10238647460938 11119.8076171875 133.03184509277344 9365.630859375 134.65554809570312 5428.9375 138.0662078857422 15062.38671875 138.55104064941406 4819.47119140625 148.08694458007812 22436.951171875 151.39242553710938 5328.5654296875 153.56356811523438 5548.51171875 156.0768280029297 95587.921875 157.08023071289062 28594.4140625 157.08383178710938 5614.6630859375 158.08070373535156 13416.080078125 168.1637725830078 5576.40625 176.0817108154297 14627.1650390625 180.1132049560547 16244.556640625 193.1085205078125 60212.98828125 200.53932189941406 5693.35205078125 203.7672576904297 5907.10595703125 208.108154296875 23489.716796875 220.18080139160156 22461.783203125 235.9320831298828 6918.12548828125 236.17587280273438 1272960.5 238.3256378173828 6671.4970703125 238.67935180664062 5476.89404296875 250.42030334472656 5626.3115234375 264.1708068847656 1935870.875 264.195068359375 6823.82275390625 265.17437744140625 12608.80078125 267.5650634765625 5522.36962890625 269.10650634765625 28318.041015625 282.18133544921875 86900.5859375 286.92828369140625 6552.423828125 287.1174011230469 151965.90625 348.4479675292969 6579.7529296875 357.1592102050781 24887.41015625 395.21136474609375 95878.0234375 413.1836242675781 7885.7607421875 413.2218017578125 637576.125 413.2829895019531 15167.6875 414.3080139160156 6959.5166015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZM PEPMASS=429.249573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H32N4O4/c1-2-3-4-5-9-12-21(28)26-19(14-18-15-24-16-25-18)22(29)27-20(23(30)31)13-17-10-7-6-8-11-17/h6-8,10-11,15-16,19-20H,2-5,9,12-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=IJVXFEHRPQGOGF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZM SCANS=758 ADDUCT=[M+H]+ EXACTMASS=428.24236 FORMULA=C23H32N4O4 SPLASH=splash10-03k9-4920100000-cd17fed757b4c609b9b1 MS2_EXPLAINED_INTENSITY=0.8658 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04960250854492 135058.890625 56.319671630859375 85639.7109375 57.0699577331543 1666028.625 60.05569076538086 347568.28125 60.483882904052734 92886.53125 61.62757110595703 84333.6640625 62.381046295166016 88260.7265625 63.1468505859375 85121.96875 65.0660400390625 85999.78125 67.05422973632812 112106.8125 68.04956817626953 170943.546875 70.06279754638672 76556.140625 70.06317138671875 204043.21875 70.065185546875 14470193.0 72.08087921142578 273761.375 74.74435424804688 87620.296875 81.04476928710938 307749.0 82.05267333984375 204962.203125 83.06043243408203 2696602.0 84.04443359375 1140646.125 84.08084869384766 1273060.875 85.62783813476562 101582.9296875 89.30146789550781 87250.6328125 93.04481506347656 1709360.5 95.06047821044922 1751332.75 95.0623779296875 110629.1796875 97.07608795166016 134571.171875 98.87016296386719 82980.109375 100.57806396484375 82287.7578125 101.07089233398438 149060.03125 103.05429077148438 157502.796875 103.35454559326172 93416.7109375 103.92424011230469 86529.6171875 110.0665283203125 92309.3515625 110.0713882446289 28506926.0 110.07645416259766 108043.8359375 110.93047332763672 87479.625 111.05555725097656 119060.609375 112.0870590209961 712547.3125 114.10273742675781 157670.46875 115.08660888671875 436645.90625 116.07080841064453 574646.5625 118.70369720458984 85123.234375 120.08094787597656 9682554.0 127.11190032958984 262895.625 129.10238647460938 546261.5 130.05007934570312 596052.4375 130.09754943847656 153038.09375 136.3450469970703 92411.4453125 142.20346069335938 76726.6875 143.0516815185547 87111.03125 144.13853454589844 646845.4375 147.0763397216797 159014.578125 150.70809936523438 86750.234375 156.076904296875 13459520.0 158.09246826171875 325607.65625 166.06103515625 147281.671875 175.11911010742188 777785.0 196.16976928710938 2357438.75 196.17510986328125 167529.390625 204.18382263183594 90127.265625 208.70425415039062 89592.140625 212.11856079101562 310366.0625 224.16476440429688 5080515.0 224.17196655273438 188357.796875 230.98135375976562 97502.53125 236.17593383789062 2844168.5 236.18328857421875 177898.328125 246.1853790283203 315294.4375 247.11123657226562 111078.8671875 257.1399841308594 195337.828125 264.1617736816406 186528.09375 264.17095947265625 5049275.0 282.1813049316406 147048.078125 283.2130126953125 213845.875 285.1349182128906 254107.53125 301.22393798828125 401874.34375 303.1458740234375 706961.0 325.21234130859375 428684.6875 354.1300964355469 81457.984375 367.2485046386719 105381.3203125 373.2161560058594 723673.6875 373.3314514160156 83439.9921875 411.2390441894531 466059.3125 412.25543212890625 98889.0078125 429.2502136230469 6203201.5 429.2818298339844 4110034.75 429.3186340332031 2027790.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZN PEPMASS=379.233856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H30N4O4/c1-2-3-4-5-6-9-17(24)22-15(11-14-12-20-13-21-14)18(25)23-10-7-8-16(23)19(26)27/h12-13,15-16H,2-11H2,1H3,(H,20,21)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=FLPBJIMNUSCCHY-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZN SCANS=737 ADDUCT=[M+H]+ EXACTMASS=378.22671 FORMULA=C19H30N4O4 SPLASH=splash10-00di-9323000000-ae248eb466f62a5f7bed MS2_EXPLAINED_INTENSITY=0.7282 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.3641471862793 42516.44921875 51.71073532104492 38178.01171875 52.16246795654297 35901.2265625 54.624229431152344 33620.44140625 56.049591064453125 187619.703125 57.06991195678711 674514.4375 57.89049530029297 33431.30078125 57.9034423828125 44386.31640625 58.593055725097656 36725.375 58.99501419067383 80780.1953125 61.01069259643555 90206.25 67.05426025390625 65223.50390625 68.04952239990234 59978.7734375 68.68399047851562 37499.0078125 70.0627670288086 58007.921875 70.06513214111328 16503740.0 70.06753540039062 54726.62890625 70.06798553466797 60008.7109375 74.06005096435547 113708.328125 75.87259674072266 42740.17578125 76.02157592773438 772362.625 81.57954406738281 38581.2265625 82.11698150634766 40960.34375 83.06039428710938 96899.515625 83.4780044555664 38646.296875 84.08074188232422 71778.4765625 85.73502349853516 52519.6171875 93.04474639892578 65916.796875 94.22278594970703 38958.890625 95.06043243408203 260941.03125 104.05298614501953 219238.46875 104.12422180175781 39873.453125 108.08792114257812 41162.28515625 109.10116577148438 78928.3125 110.07139587402344 2194087.0 118.57775115966797 39436.4296875 125.9752426147461 38644.11328125 127.11206817626953 76171.59375 130.0399932861328 40130.77734375 133.0319061279297 171859.03125 136.0758819580078 220659.421875 138.06634521484375 48065.7265625 139.1888427734375 44887.34765625 148.76638793945312 42543.9375 150.05841064453125 589909.9375 156.0768585205078 941131.8125 161.15530395507812 38835.5234375 162.10263061523438 147149.78125 166.0614013671875 95135.625 190.0613250732422 52080.921875 196.16970825195312 2727109.75 202.12620544433594 98963.59375 207.08758544921875 66209.0 224.05148315429688 46386.0546875 224.16465759277344 3795980.0 224.172119140625 74814.9609375 230.12112426757812 96808.78125 235.1189422607422 333330.15625 253.09327697753906 91447.4375 253.12965393066406 251101.9375 333.2288513183594 103703.609375 361.2236328125 438958.71875 370.37451171875 42949.015625 379.1978454589844 286051.90625 379.23419189453125 7522094.5 392.8446960449219 41742.8515625 395.418701171875 41329.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZO PEPMASS=383.228851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H30N4O5/c1-3-4-5-6-7-8-15(24)21-14(9-13-10-19-11-20-13)17(25)22-16(12(2)23)18(26)27/h10-12,14,16,23H,3-9H2,1-2H3,(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t12-,14+,16+/m1/s1 INCHIAUX=IFPBDAITQAIMDH-INWMFGNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZO SCANS=727 ADDUCT=[M+H]+ EXACTMASS=382.22162 FORMULA=C18H30N4O5 SPLASH=splash10-03di-2922000000-efca4939e5e564757432 MS2_EXPLAINED_INTENSITY=0.8833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.97987747192383 36098.40234375 53.27849578857422 33188.35546875 53.536380767822266 34349.82421875 55.5442008972168 38259.85546875 56.049556732177734 265756.0625 57.0699577331543 802217.8125 57.41276168823242 37467.59765625 62.38405227661133 31131.740234375 62.736473083496094 39322.84375 64.31179809570312 32766.658203125 65.67721557617188 39682.92578125 66.48043060302734 42787.34375 67.05430603027344 60245.203125 68.04947662353516 58228.3515625 70.47520446777344 34233.25390625 72.08086395263672 173695.453125 74.05872344970703 51229.69140625 74.06008911132812 1884714.0 81.04472351074219 118122.9296875 81.46927642822266 39500.62109375 82.05261993408203 96707.9375 83.06043243408203 975465.9375 83.31963348388672 40324.49609375 84.0808334350586 48229.7265625 84.2409896850586 36058.91015625 89.19568634033203 35073.5390625 93.0447769165039 803733.6875 95.0604476928711 1095538.5 98.9867935180664 36524.63671875 109.10125732421875 60299.05859375 110.07135772705078 14235115.0 110.07627868652344 48426.54296875 110.60301208496094 40555.30859375 111.05521392822266 46411.1875 111.06831359863281 53836.5703125 111.07476806640625 186171.953125 122.07140350341797 160211.890625 122.59845733642578 36471.71875 127.11187744140625 57670.890625 130.23275756835938 35869.49609375 134.01678466796875 35834.046875 136.0507049560547 85666.6484375 136.0871124267578 42165.4453125 136.33938598632812 36595.44140625 137.41519165039062 39752.28515625 137.4723358154297 40207.64453125 138.06642150878906 65189.828125 138.10281372070312 149200.59375 139.15049743652344 46326.55859375 148.0868377685547 80282.6875 156.07687377929688 6455051.5 157.07371520996094 48584.81640625 157.0802764892578 101405.8671875 166.0974884033203 111955.96875 167.09300231933594 77657.0234375 170.09242248535156 62323.4296875 182.09262084960938 48316.7265625 182.1542205810547 48190.109375 183.1495361328125 85389.84375 193.10853576660156 121329.8984375 195.0877685546875 83075.03125 196.0718536376953 104320.125 197.21766662597656 34624.359375 200.16461181640625 101651.15625 210.14918518066406 63917.8828125 211.11874389648438 45927.41015625 215.53953552246094 43638.015625 221.1030731201172 43410.6015625 228.15957641601562 220197.140625 236.16848754882812 90777.9453125 236.1759796142578 1417241.875 239.1140594482422 411018.46875 239.4762725830078 36374.484375 257.124755859375 433421.75 264.0698547363281 33868.30859375 264.1617736816406 82858.890625 264.17095947265625 2414383.0 274.49566650390625 41717.19140625 277.20263671875 55829.02734375 281.9521484375 38540.16015625 282.1814270019531 126017.4453125 321.1924133300781 371358.15625 339.2021484375 40703.4296875 347.2079162597656 148723.171875 365.2186584472656 2249066.0 383.2127990722656 79272.3125 383.229248046875 3109566.75 383.2549133300781 95314.890625 403.15234375 43457.38671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZP PEPMASS=365.218418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H30N4O5/c1-3-4-5-6-7-8-15(24)21-14(9-13-10-19-11-20-13)17(25)22-16(12(2)23)18(26)27/h10-12,14,16,23H,3-9H2,1-2H3,(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t12-,14+,16+/m1/s1 INCHIAUX=IFPBDAITQAIMDH-INWMFGNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZP SCANS=1609 ADDUCT=[M-H2O+H]+ EXACTMASS=382.22162 FORMULA=C18H30N4O5 SPLASH=splash10-03xr-4914000000-b0e613f4f4ac0d909295 MS2_EXPLAINED_INTENSITY=0.8018 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.07322692871094 3015.361572265625 50.4308967590332 3120.84716796875 55.054298400878906 3881.108154296875 56.049537658691406 33613.08203125 57.03355026245117 11538.3974609375 57.069950103759766 60562.6484375 57.723175048828125 3317.19189453125 58.065185546875 6581.46875 62.13792037963867 2717.693115234375 67.05430603027344 7476.37451171875 68.04853820800781 3861.840576171875 68.04954528808594 22556.91796875 69.03356170654297 9791.951171875 69.0448226928711 6949.37451171875 70.06522369384766 6119.61181640625 72.54298400878906 3265.12548828125 73.86197662353516 3225.50439453125 74.06010437011719 6799.0439453125 75.04408264160156 7361.88818359375 79.05433654785156 2892.81103515625 81.04476165771484 23300.9375 81.7374496459961 2539.95849609375 82.05260467529297 6969.02734375 83.0588607788086 5616.015625 83.06043243408203 101128.3828125 84.04444122314453 22404.953125 84.08087921142578 4414.83056640625 85.07611083984375 5087.39794921875 88.90453338623047 3016.1337890625 89.779541015625 2817.795654296875 93.0447998046875 59021.015625 94.06539154052734 3931.398193359375 95.06045532226562 294800.71875 97.07621765136719 5499.10888671875 98.06011962890625 3440.627197265625 98.63875579833984 3290.662841796875 101.06336975097656 3146.113525390625 102.05496215820312 5496.30224609375 107.04927825927734 4043.321533203125 107.06050109863281 4224.78662109375 108.05570983886719 17806.13671875 108.46041870117188 3125.77587890625 109.03985595703125 4223.0791015625 109.06353759765625 13620.9072265625 109.07623291015625 4034.0576171875 109.10124969482422 5099.65966796875 110.07140350341797 718844.125 111.0553970336914 8640.9521484375 114.34898376464844 2923.57275390625 114.99125671386719 2791.8759765625 121.03977966308594 8253.1845703125 121.07622528076172 8665.54296875 123.05542755126953 11005.732421875 124.76312255859375 3045.478515625 125.02146911621094 3461.968505859375 126.1275634765625 3831.860595703125 127.11198425292969 10079.2919921875 130.05001831054688 8179.5224609375 133.06365966796875 3648.601806640625 136.05068969726562 60415.5 136.07568359375 3263.5712890625 136.08712768554688 26195.990234375 137.79010009765625 3097.149658203125 138.06642150878906 6216.404296875 138.10272216796875 117870.7734375 148.08705139160156 31697.25 150.1027069091797 10891.728515625 154.1591033935547 6920.78662109375 156.076904296875 132086.703125 160.08721923828125 4521.90771484375 165.113525390625 3941.485107421875 166.15927124023438 10068.92578125 176.08206176757812 13628.193359375 177.11376953125 5757.4970703125 181.1699676513672 8024.55029296875 181.3232879638672 3390.135986328125 182.05630493164062 6981.70703125 182.0925750732422 48598.296875 182.15403747558594 49249.01171875 183.14935302734375 13348.39453125 193.10865783691406 17200.52734375 196.0716552734375 3198.916748046875 204.0770263671875 22971.330078125 208.17706298828125 3061.909912109375 209.1653289794922 5222.130859375 210.14907836914062 8202.8447265625 210.6135711669922 3700.28759765625 213.57891845703125 3134.5380859375 222.29629516601562 2841.936279296875 223.4496307373047 3104.579833984375 228.1596221923828 91762.359375 236.17599487304688 22007.068359375 239.11402893066406 46777.84765625 242.91195678710938 2937.288818359375 257.0766296386719 2800.638671875 264.1707763671875 24143.314453125 276.560791015625 2866.9599609375 277.20269775390625 20656.62109375 303.1819763183594 4511.82275390625 303.21820068359375 8377.4375 317.24658203125 3573.14013671875 319.2130432128906 40414.515625 321.1924133300781 44841.73046875 321.22900390625 3065.965087890625 347.1803894042969 5291.17626953125 347.19573974609375 4160.87646484375 347.20782470703125 24984.955078125 365.2185974121094 521103.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZQ PEPMASS=468.260458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H33N5O4/c1-2-3-4-5-6-11-23(31)29-21(13-18-15-26-16-28-18)24(32)30-22(25(33)34)12-17-14-27-20-10-8-7-9-19(17)20/h7-10,14-16,21-22,27H,2-6,11-13H2,1H3,(H,26,28)(H,29,31)(H,30,32)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=GXVOGTLFNDVRBC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZQ SCANS=753 ADDUCT=[M+H]+ EXACTMASS=467.25325 FORMULA=C25H33N5O4 SPLASH=splash10-08fr-1910100000-02765588d221a0202f8a MS2_EXPLAINED_INTENSITY=0.8899 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.24136734008789 23745.37890625 52.02910614013672 104084.1953125 52.75413513183594 25322.099609375 52.76318359375 24594.396484375 54.27137756347656 25788.03125 55.684791564941406 25293.966796875 56.049530029296875 33197.7109375 57.05436706542969 23444.5625 57.06995391845703 345694.125 57.75483322143555 24722.365234375 58.47566604614258 28209.974609375 59.83772277832031 23717.01171875 60.08599853515625 23277.001953125 61.069217681884766 24414.630859375 63.0296745300293 22167.9296875 63.37546920776367 23036.037109375 65.93936157226562 29666.1796875 67.0543212890625 38152.95703125 67.99833679199219 26728.908203125 68.04956817626953 42530.640625 70.0651626586914 146843.390625 72.55534362792969 27790.08203125 73.65184783935547 25753.74609375 76.82035064697266 26494.669921875 81.0447769165039 57750.27734375 81.5037841796875 23006.29296875 82.05266571044922 58781.87890625 83.06044006347656 742005.75 85.7210464477539 25911.1796875 89.05526733398438 23346.1640625 93.04304504394531 46221.40625 93.0447998046875 593481.9375 95.06047058105469 506211.34375 96.63995361328125 25719.27734375 108.05575561523438 31472.853515625 110.06656646728516 34576.53125 110.07137298583984 9230935.0 111.05545043945312 34807.3359375 115.0542984008789 75517.3046875 117.05752563476562 46141.078125 118.06536102294922 45757.609375 122.07147216796875 29650.009765625 127.11177825927734 25703.08984375 130.0653076171875 464805.8125 132.08096313476562 917917.875 132.73963928222656 24198.93359375 137.28964233398438 23956.5859375 142.0652618408203 187128.640625 144.0808868408203 55783.8125 146.0602264404297 93471.6640625 156.07688903808594 5888799.5 158.083984375 41496.28515625 159.09181213378906 3038873.5 160.07579040527344 108680.7890625 166.06092834472656 25176.884765625 169.07626342773438 134991.859375 170.0602264404297 330600.8125 181.71742248535156 24362.857421875 184.13363647460938 38568.9609375 187.08673095703125 137926.28125 188.0707550048828 118934.03125 213.521240234375 22159.87109375 224.11843872070312 56680.359375 224.16506958007812 35454.9296875 236.1759796142578 933126.75 264.1709289550781 1738826.0 267.1862487792969 44700.05859375 276.0770263671875 25933.884765625 282.18182373046875 55253.0234375 285.19635009765625 251620.59375 295.1805725097656 35452.84375 299.4991149902344 24513.498046875 301.97357177734375 27278.775390625 313.1910400390625 156313.0 321.1917419433594 28749.048828125 324.1457214355469 37886.48828125 325.1298522949219 30373.150390625 342.1564025878906 187341.40625 370.0706481933594 24260.759765625 404.5725402832031 29103.7265625 416.4716796875 25032.951171875 450.2503967285156 134292.0625 450.733154296875 24222.27734375 468.2607727050781 2381093.25 468.326416015625 27414.890625 469.2627868652344 25504.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZR PEPMASS=381.249542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H32N4O4/c1-4-5-6-7-8-9-16(24)22-15(10-14-11-20-12-21-14)18(25)23-17(13(2)3)19(26)27/h11-13,15,17H,4-10H2,1-3H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,17-/m0/s1 INCHIAUX=ZQHVZUDUUFSNAP-RDJZCZTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZR SCANS=751 ADDUCT=[M+H]+ EXACTMASS=380.24236 FORMULA=C19H32N4O4 SPLASH=splash10-08fr-3911000000-8972b81e75c4e7700ee0 MS2_EXPLAINED_INTENSITY=0.8915 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543212890625 815800.0625 56.049617767333984 127037.2265625 57.069950103759766 989913.6875 60.300235748291016 93099.5859375 68.04956817626953 128372.296875 70.06523895263672 334540.96875 71.06851196289062 223010.5 72.08084106445312 11046332.0 75.78900146484375 88734.0390625 81.04499816894531 159626.578125 83.06044006347656 2195420.25 84.30220031738281 94844.6796875 93.0433349609375 120437.1484375 93.0448226928711 1400883.25 95.06045532226562 2143810.0 107.18997192382812 92011.1484375 110.0653076171875 103278.8515625 110.0663070678711 107533.4609375 110.07138061523438 34276884.0 110.07627868652344 159000.84375 111.05553436279297 149082.390625 112.37212371826172 86637.765625 115.42179107666016 95053.2734375 123.39202117919922 86882.765625 127.11170196533203 120988.625 128.541015625 93810.984375 128.79063415527344 100799.5703125 142.9788360595703 102043.734375 151.13893127441406 90272.03125 156.07688903808594 21782450.0 164.11831665039062 332293.6875 166.0612030029297 288676.28125 175.97752380371094 95657.9453125 184.18411254882812 89710.5625 197.17359924316406 110914.7421875 198.1856231689453 363489.71875 209.1396484375 179653.984375 210.77877807617188 109815.2734375 220.10836791992188 124541.1640625 223.4522705078125 114941.765625 226.1803436279297 122478.171875 236.17593383789062 3357969.75 237.13494873046875 144833.265625 249.05758666992188 112530.234375 255.1455078125 724185.8125 264.17095947265625 5248428.0 282.1816101074219 261024.96875 300.990234375 137779.65625 319.25006103515625 143982.28125 321.21240234375 99709.25 363.239013671875 742724.875 381.25006103515625 7882829.5 386.9407958984375 86125.5078125 394.0638122558594 111224.0546875 397.1017150878906 111965.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZS PEPMASS=371.290277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-9-10-11-12-13-16(23)21-17(14(4)7-2)19(24)22-18(20(25)26)15(5)8-3/h14-15,17-18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-,17-,18-/m0/s1 INCHIAUX=LWXUVELJRLTIPY-LAQRGFTBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZS SCANS=1066 ADDUCT=[M+H]+ EXACTMASS=370.28316 FORMULA=C20H38N2O4 SPLASH=splash10-000i-9040000000-a79cc599a08a1fd1c826 MS2_EXPLAINED_INTENSITY=0.9648 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.75294876098633 45861.953125 54.424102783203125 52275.5078125 57.0699348449707 1044798.5 59.07332229614258 46822.78515625 59.821598052978516 47173.26171875 67.05428314208984 124504.15625 69.0699234008789 859176.4375 70.06515502929688 215446.671875 72.3047103881836 49837.15234375 83.03014373779297 51115.765625 86.09272003173828 60609.58203125 86.09645080566406 19375036.0 86.0994644165039 86519.1875 86.099853515625 59124.49609375 94.01161193847656 54169.44140625 100.1122817993164 49767.03515625 109.10134887695312 71461.5078125 109.80570983886719 59116.60546875 110.38762664794922 52945.203125 115.49372863769531 52517.875 127.11184692382812 201961.4375 132.10202026367188 822640.0625 134.48599243164062 52831.37890625 183.24095153808594 47807.48046875 212.20106506347656 5488163.5 214.89794921875 55261.12109375 240.18789672851562 136626.5 240.1901092529297 80045.1796875 240.1959991455078 4170629.25 245.1085968017578 49665.88671875 245.18605041503906 82192.40625 251.0341339111328 55040.5859375 257.72113037109375 48676.18359375 257.9450988769531 56755.359375 295.2847595214844 60366.29296875 326.7122497558594 60011.97265625 371.2733154296875 70681.3203125 387.73321533203125 56292.6015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZT PEPMASS=386.301328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N3O4/c1-4-6-7-8-9-13-17(24)23-18(15(3)5-2)19(25)22-16(20(26)27)12-10-11-14-21/h15-16,18H,4-14,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16-,18-/m0/s1 INCHIAUX=FAOTUEJKHFNPIX-BQFCYCMXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZT SCANS=757 ADDUCT=[M+H]+ EXACTMASS=385.29406 FORMULA=C20H39N3O4 SPLASH=splash10-0040-9722000000-48f7ad732a3f50ef3cb6 MS2_EXPLAINED_INTENSITY=0.8905 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 781886.3125 57.069915771484375 3184302.25 58.331634521484375 199356.015625 64.3751220703125 200257.84375 67.05429077148438 709326.625 69.06993103027344 1780428.0 72.97048950195312 176513.140625 75.03697204589844 179722.921875 75.8453140258789 171311.296875 76.92868041992188 191176.078125 77.1641845703125 172732.546875 84.08079528808594 50654340.0 86.09463500976562 410748.375 86.09646606445312 23085870.0 89.50949096679688 185494.125 101.10734558105469 741810.375 104.59697723388672 199304.84375 110.07140350341797 529728.0 111.07442474365234 182218.765625 111.09172058105469 845803.25 112.07571411132812 740734.8125 112.15856170654297 185340.53125 126.12786102294922 291178.8125 127.11186981201172 343447.3125 129.10235595703125 47991652.0 130.0863494873047 5293846.5 132.10206604003906 269836.625 144.1385040283203 291926.1875 147.1129150390625 8072899.5 149.9134063720703 213855.875 164.08251953125 188006.125 164.64666748046875 193040.875 183.69654846191406 191225.4375 210.18557739257812 508568.09375 212.20108032226562 2102268.75 237.1962432861328 2631148.75 240.19606018066406 990176.8125 243.17056274414062 296079.40625 255.19796752929688 443168.46875 255.20689392089844 14038049.0 255.21578979492188 336623.5625 260.1968078613281 1026474.3125 262.2253112792969 187533.96875 263.03485107421875 201027.625 273.2174987792969 1887721.625 295.8522033691406 180673.21875 340.2962951660156 590237.0 350.2806396484375 362339.25 368.2911071777344 1210837.625 369.275146484375 459727.15625 386.19390869140625 230562.4375 386.30157470703125 17224732.0 397.1691589355469 210412.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZU PEPMASS=389.246814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)21-17(14(3)6-2)18(23)20-15(19(24)25)12-13-26-4/h14-15,17H,5-13H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=TYCYBZOZCYFLAD-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZU SCANS=778 ADDUCT=[M+H]+ EXACTMASS=388.23958 FORMULA=C19H36N2O4S SPLASH=splash10-000i-9230000000-6d2dc178a747d41e6e0f MS2_EXPLAINED_INTENSITY=0.9562 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 604687.875 57.05754089355469 29361.181640625 57.069950103759766 1316157.5 58.0733757019043 33143.14453125 60.044410705566406 82658.5546875 60.05568313598633 37854.12890625 61.01070785522461 430755.125 67.05426025390625 109320.03125 67.08079528808594 27225.224609375 69.06995391845703 798033.9375 70.02884674072266 49906.5625 70.06517028808594 203825.0625 72.72428894042969 24542.521484375 74.02361297607422 45477.5234375 74.06007385253906 54104.78515625 78.14395904541016 27697.33203125 78.82859802246094 27662.337890625 82.24576568603516 30263.919921875 84.04450225830078 197625.046875 84.08082580566406 492183.875 85.08415985107422 212749.84375 86.09262084960938 30105.6328125 86.0964126586914 15121105.0 86.10013580322266 51694.8359375 87.02632904052734 95737.3671875 87.05534362792969 104623.546875 87.0998306274414 54105.5703125 88.03939056396484 146323.328125 93.0664291381836 25429.50390625 95.06050109863281 32594.083984375 97.83417510986328 27651.953125 102.05503845214844 206831.015625 104.05297088623047 951804.125 106.56814575195312 25326.236328125 109.10131072998047 100603.4140625 110.07144927978516 45206.2890625 113.07099151611328 49672.28125 114.44357299804688 25935.900390625 116.07076263427734 29930.048828125 120.0809555053711 31504.525390625 124.11225128173828 43824.21484375 127.11187744140625 250504.71875 129.10235595703125 304669.25 130.05006408691406 38241.4375 130.10577392578125 96876.046875 131.1092071533203 31047.765625 133.03192138671875 618833.875 137.11041259765625 28793.498046875 147.11289978027344 47721.19921875 148.06053161621094 68116.640625 148.1162872314453 28124.93359375 150.0584716796875 2732195.0 156.07696533203125 35034.48046875 158.09266662597656 43454.52734375 169.1336669921875 77218.59375 172.07546997070312 29693.041015625 184.13328552246094 107442.828125 206.11631774902344 27256.142578125 207.08001708984375 39044.07421875 212.2010955810547 4159178.0 217.13705444335938 27554.783203125 240.1875762939453 37855.35546875 240.19598388671875 2923621.0 241.15478515625 35249.125 256.2104797363281 67521.546875 263.1425476074219 40123.50390625 279.88568115234375 26977.640625 302.22711181640625 40597.2109375 308.447021484375 27613.16796875 323.2713623046875 27251.59765625 343.2015075683594 35143.00390625 389.24566650390625 54404.75390625 389.2602844238281 445728.4375 389.3101806640625 34795.01171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZV PEPMASS=405.274776 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H36N2O4/c1-4-6-7-8-12-15-20(26)25-21(17(3)5-2)22(27)24-19(23(28)29)16-18-13-10-9-11-14-18/h9-11,13-14,17,19,21H,4-8,12,15-16H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t17-,19-,21-/m0/s1 INCHIAUX=ITDTZOJAZAUYHG-CUWPLCDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZV SCANS=1026 ADDUCT=[M+H]+ EXACTMASS=404.26751 FORMULA=C23H36N2O4 SPLASH=splash10-00dr-5930000000-3b966f264b1e1243e5dd MS2_EXPLAINED_INTENSITY=0.9311 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.98585510253906 47704.23046875 56.049495697021484 66673.1953125 57.06995391845703 1197946.25 58.191184997558594 53490.48046875 65.55398559570312 44268.3984375 67.05430603027344 70174.890625 69.06997680664062 440757.875 70.06517028808594 121446.359375 72.86841583251953 43789.21484375 84.04446411132812 156791.453125 84.08084106445312 1371057.0 85.0842056274414 534553.1875 86.09649658203125 9423078.0 91.0544662475586 54425.77734375 93.06999969482422 167525.046875 95.46409606933594 47194.03125 101.92991638183594 48770.25 102.0551528930664 89313.3828125 103.05438232421875 581775.5625 104.05306243896484 62869.82421875 105.4935531616211 44950.52734375 106.01777648925781 53004.0078125 111.09188842773438 61088.0859375 120.07515716552734 66816.90625 120.08092498779297 17703256.0 120.08576202392578 65944.0 127.1119613647461 132777.546875 128.98968505859375 44560.40234375 129.09779357910156 51200.421875 129.1024169921875 1532961.125 130.0994873046875 56772.90625 130.1057891845703 575164.5625 132.10211181640625 759067.8125 144.13851928710938 54862.6875 154.139892578125 47576.57421875 156.08816528320312 51228.2734375 159.3122100830078 57034.74609375 166.08644104003906 730212.9375 200.73324584960938 47953.89453125 212.201171875 1768523.125 216.37261962890625 51233.328125 227.3876190185547 52742.98046875 228.15939331054688 50917.85546875 238.19996643066406 55461.53515625 240.19607543945312 1351732.5 246.18548583984375 2463460.75 251.59095764160156 44304.42578125 253.67369079589844 42438.046875 255.2072296142578 128014.4140625 256.2105407714844 336672.1875 260.0667419433594 43742.078125 268.15240478515625 46792.30859375 274.1805725097656 1680030.25 274.18927001953125 39537.265625 291.70001220703125 54117.06640625 405.2373352050781 257953.125 405.26141357421875 256205.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZW PEPMASS=355.259025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZW SCANS=909 ADDUCT=[M+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00di-9220000000-fffcbae75298314e8611 MS2_EXPLAINED_INTENSITY=0.9419 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.06185531616211 29649.947265625 57.06995391845703 660389.3125 57.19737243652344 23472.595703125 57.987022399902344 22804.29296875 59.466285705566406 22316.794921875 61.01068115234375 90569.5 61.38825607299805 19944.091796875 63.867244720458984 25484.662109375 68.0494613647461 23068.087890625 68.25678253173828 24795.7421875 69.38722229003906 25229.00390625 70.06171417236328 19860.138671875 70.06222534179688 35038.484375 70.06514739990234 11325684.0 70.06742858886719 64381.73828125 70.0678482055664 32070.3359375 70.06861114501953 29412.873046875 84.08076477050781 34499.8359375 86.09642028808594 36984.09375 87.34684753417969 23225.42578125 94.6025161743164 26556.388671875 100.66511535644531 25617.724609375 104.6524658203125 23931.197265625 106.20088195800781 24036.744140625 109.10128784179688 36411.23828125 110.07141876220703 137828.5 111.07469940185547 54230.23828125 115.4236831665039 25109.28125 118.12476348876953 20810.552734375 127.1119384765625 100204.671875 133.72813415527344 22501.693359375 137.976318359375 23140.5546875 144.25071716308594 24270.671875 156.07696533203125 44707.6328125 183.14967346191406 30915.310546875 196.16978454589844 3290780.75 201.1383514404297 25876.8671875 207.66314697265625 29977.115234375 218.7230682373047 22180.953125 224.16473388671875 3297024.75 229.15496826171875 229837.234375 235.1539306640625 21234.447265625 236.97361755371094 25103.73046875 349.98016357421875 25083.1015625 355.2592468261719 129453.734375 356.2547302246094 30307.607421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZX PEPMASS=372.285736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZX SCANS=703 ADDUCT=[M+NH3+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00di-9717000000-f40e6353150596c27d50 MS2_EXPLAINED_INTENSITY=0.7341 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.515010833740234 90461.1171875 50.945533752441406 79680.109375 54.89901351928711 84788.1875 55.054298400878906 617377.6875 57.069942474365234 3044295.0 59.04918670654297 98212.2734375 60.0556755065918 1135560.25 67.05429077148438 568682.0625 68.04950714111328 89871.2421875 69.06995391845703 131132.875 70.06517028808594 10790871.0 71.0491943359375 906553.5625 71.0684814453125 114888.9765625 71.95518493652344 99989.7265625 72.08081817626953 8613611.0 84.080810546875 11670457.0 85.06487274169922 112033.453125 85.07599639892578 241533.875 88.07573699951172 189771.359375 88.7756118774414 100049.4140625 89.53269958496094 101065.4609375 90.05500030517578 316193.21875 95.0586166381836 158146.234375 95.0604019165039 1408843.75 96.15510559082031 104157.8515625 97.07611083984375 608666.8125 98.06014251708984 130488.8046875 101.10736846923828 279265.34375 109.10125732421875 290477.46875 112.075927734375 204586.640625 112.0870361328125 3823949.0 113.07107543945312 361445.71875 113.7264404296875 93090.125 113.84261322021484 83867.703125 114.06626892089844 319135.6875 114.10269165039062 822711.5 115.08671569824219 1878624.875 116.07074737548828 2003500.125 124.07574462890625 130853.828125 126.12773132324219 203724.65625 127.11178588867188 357187.9375 128.24481201171875 86368.3125 129.1023712158203 9250856.0 129.9899444580078 103531.2890625 130.0863800048828 2158564.25 130.0975799560547 900797.6875 136.8951416015625 89645.9296875 140.08206176757812 122562.53125 141.06588745117188 183080.578125 141.1023712158203 282433.21875 144.13836669921875 1472378.625 147.11293029785156 3313781.0 157.10858154296875 182272.484375 158.0924835205078 2597433.25 170.08151245117188 166185.734375 170.15380859375 109190.46875 174.67909240722656 87995.0390625 175.11907958984375 3241864.25 175.12400817871094 109028.4453125 183.1243133544922 160676.421875 186.12380981445312 373366.5625 187.10777282714844 255315.6875 198.1489715576172 363910.21875 198.1854248046875 442209.5 207.13092041015625 102273.625 211.11920166015625 119035.703125 212.10366821289062 176695.34375 223.18052673339844 117438.234375 226.18028259277344 431510.0 229.12962341308594 808456.6875 237.19635009765625 283883.0 238.1916961669922 234096.71875 241.19090270996094 138495.015625 242.1754608154297 411428.46875 246.15618896484375 130187.7734375 246.1811065673828 189069.78125 255.20692443847656 2666337.75 265.889404296875 87569.5234375 266.1864013671875 813914.9375 273.217529296875 359629.53125 283.2130432128906 986705.9375 284.19708251953125 485546.59375 301.2236633300781 3717971.0 311.5186767578125 98623.390625 313.2124938964844 188201.171875 354.25030517578125 97077.046875 354.27532958984375 205599.328125 355.23394775390625 153632.46875 364.56103515625 101656.3671875 372.2607727050781 25263436.0 372.28448486328125 5162449.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZY PEPMASS=359.253986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-14(22)19-15(12(3)6-2)17(23)20-16(13(4)21)18(24)25/h12-13,15-16,21H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,15-,16-/m0/s1 INCHIAUX=YWGCPCNWZXNUHU-XRGAULLZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZY SCANS=854 ADDUCT=[M+H]+ EXACTMASS=358.24677 FORMULA=C18H34N2O5 SPLASH=splash10-059i-9222000000-a718ad3704d1598e652d MS2_EXPLAINED_INTENSITY=0.8278 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.92903137207031 20896.896484375 51.58483123779297 22216.494140625 55.07403564453125 17751.904296875 56.04954147338867 454406.59375 56.63627624511719 19334.384765625 57.033592224121094 90476.6328125 57.05019760131836 19778.41796875 57.0699348449707 939953.5 58.065189361572266 236724.109375 58.07328796386719 26895.7734375 60.05567169189453 33076.8125 60.139190673828125 18161.6171875 61.0107421875 120985.7421875 63.39240646362305 20628.841796875 67.05426788330078 116398.375 69.06993103027344 213466.578125 70.065185546875 386761.34375 71.04918670654297 37062.0 71.06851196289062 93674.234375 72.08081817626953 207717.265625 73.08409118652344 20168.015625 74.0237808227539 27495.599609375 74.0600814819336 2974612.5 75.04412078857422 40116.24609375 79.7780532836914 17622.302734375 81.06954956054688 19949.69140625 82.06513977050781 26349.892578125 84.04444122314453 277406.15625 84.0808334350586 84196.1796875 85.06475067138672 25384.005859375 86.09294891357422 20966.189453125 86.09646606445312 4023332.5 87.05531311035156 57479.5390625 87.84921264648438 19032.43359375 88.03939056396484 94711.421875 89.07270812988281 18920.55859375 90.9234848022461 17923.849609375 94.06513977050781 74910.1875 95.06047058105469 37183.65625 97.07603454589844 32462.755859375 97.8082046508789 19036.708984375 100.1118392944336 20044.21875 102.0550308227539 170366.75 104.0528793334961 55026.85546875 109.10130310058594 84932.984375 111.09170532226562 62536.5546875 112.0870590209961 99692.7109375 112.11233520507812 22629.884765625 113.09043884277344 27581.38671875 115.0868911743164 35990.8984375 116.0707015991211 34650.36328125 116.090087890625 36491.29296875 118.08637237548828 70636.609375 120.06574249267578 168432.390625 126.12808990478516 20591.673828125 127.08663940429688 23686.71875 127.1119155883789 174254.625 128.11517333984375 24824.423828125 129.10238647460938 64758.13671875 129.5552978515625 21480.4296875 130.04991149902344 30099.37109375 130.06521606445312 17523.359375 131.1035614013672 18702.24609375 132.10205078125 608929.125 133.0318145751953 45215.17578125 139.08685302734375 46957.85546875 141.13873291015625 30990.45703125 144.1382598876953 31524.84765625 145.14175415039062 33504.7109375 150.0584259033203 30036.572265625 151.04127502441406 20870.896484375 154.1591339111328 58492.75390625 156.06564331054688 25929.451171875 158.09237670898438 23770.291015625 159.0956268310547 28987.921875 161.49488830566406 18936.576171875 166.1226806640625 19684.1640625 172.10818481445312 32908.3359375 175.1190643310547 42955.1796875 176.0740509033203 85271.4609375 182.15411376953125 260384.1875 184.13328552246094 67885.9453125 187.1442413330078 30339.837890625 190.05331420898438 22579.271484375 200.1646728515625 722714.0 206.96728515625 23162.849609375 210.1490020751953 84692.578125 212.20111083984375 816865.6875 215.1391143798828 97633.15625 216.1177215576172 23870.337890625 226.18031311035156 20285.212890625 228.15960693359375 1030021.4375 233.09512329101562 26877.568359375 233.1496124267578 63632.484375 239.9541778564453 20264.486328125 240.196044921875 457852.5 242.1388702392578 29781.4140625 255.2067413330078 21493.4609375 265.1912536621094 36768.33203125 267.1701354980469 22323.353515625 267.1900634765625 55062.62890625 284.2169494628906 34298.70703125 311.1969909667969 26677.93359375 313.1946716308594 47535.53515625 323.2333679199219 38149.7578125 341.24383544921875 525781.0625 359.2001647949219 1405856.125 359.2486877441406 796508.8125 378.4607238769531 20378.955078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EVZZ PEPMASS=341.243439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-14(22)19-15(12(3)6-2)17(23)20-16(13(4)21)18(24)25/h12-13,15-16,21H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,15-,16-/m0/s1 INCHIAUX=YWGCPCNWZXNUHU-XRGAULLZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EVZZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EVZZ SCANS=879 ADDUCT=[M-H2O+H]+ EXACTMASS=358.24677 FORMULA=C18H34N2O5 SPLASH=splash10-00di-9321000000-1b7319f54092f638632b MS2_EXPLAINED_INTENSITY=0.8521 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.625343322753906 12390.421875 52.28081130981445 12873.93359375 56.049564361572266 79947.71875 57.033485412597656 13954.447265625 57.069942474365234 446324.375 58.065162658691406 112274.515625 66.07555389404297 14403.2919921875 66.25267028808594 11955.0068359375 67.05429077148438 44446.0859375 68.04940032958984 16134.408203125 69.06995391845703 68446.4765625 70.06239318847656 10663.3251953125 70.0651626586914 4216350.5 70.0674819946289 34518.4453125 70.06880950927734 18133.85546875 72.08076477050781 25242.185546875 74.0237045288086 20735.236328125 80.638916015625 13356.6591796875 81.06990814208984 16205.216796875 84.04444122314453 103341.46875 85.06472778320312 11444.681640625 86.09647369384766 646717.0625 90.53996276855469 13249.0087890625 95.06047821044922 15493.9658203125 97.52352142333984 12798.8427734375 102.01318359375 10788.458984375 102.19133758544922 12102.19140625 109.10132598876953 24186.58984375 110.07139587402344 203531.5 111.06828308105469 22709.396484375 111.07471466064453 74968.1875 112.11226654052734 55342.015625 118.94959259033203 12890.2587890625 124.1123275756836 22323.30859375 125.10765075683594 15748.1015625 126.1278076171875 21595.470703125 127.1118392944336 63920.26953125 130.05001831054688 99962.2734375 133.50552368164062 12072.0615234375 141.1387939453125 27084.494140625 154.1590576171875 18159.396484375 156.07696533203125 41288.08984375 157.08016967773438 14911.80078125 158.08128356933594 12273.1298828125 158.11767578125 49516.66796875 165.40255737304688 12131.0458984375 166.1590576171875 14667.6416015625 169.1337890625 62549.71484375 179.138916015625 12636.9736328125 182.1540069580078 83777.6953125 187.18472290039062 13238.2275390625 196.16976928710938 1149935.5 196.1759033203125 19176.83203125 198.11270141601562 26443.1796875 212.20120239257812 59164.4609375 215.13917541503906 246573.828125 216.14199829101562 14956.6630859375 224.16470336914062 1101004.5 224.17202758789062 29183.6484375 229.33934020996094 11401.5263671875 232.7250213623047 12568.470703125 240.19589233398438 21364.462890625 246.7209014892578 13177.9052734375 267.2432556152344 25320.220703125 295.2383117675781 81259.4921875 304.0600891113281 14264.220703125 323.2331848144531 49164.6953125 341.2085266113281 43400.66015625 341.2437438964844 926853.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW00 PEPMASS=444.285461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H37N3O4/c1-4-6-7-8-9-14-22(29)28-23(17(3)5-2)24(30)27-21(25(31)32)15-18-16-26-20-13-11-10-12-19(18)20/h10-13,16-17,21,23,26H,4-9,14-15H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t17-,21-,23-/m0/s1 INCHIAUX=YDYSCMSCTCIUAE-HYVJGQCMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW00 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW00 SCANS=962 ADDUCT=[M+H]+ EXACTMASS=443.27841 FORMULA=C25H37N3O4 SPLASH=splash10-052r-2921000000-952b27d72eff46b662c2 MS2_EXPLAINED_INTENSITY=0.9699 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.05792236328125 14799.517578125 53.34666061401367 15219.2744140625 53.72682189941406 16861.4765625 54.9669189453125 16536.0859375 55.05437469482422 14355.765625 55.05681228637695 17720.451171875 56.324092864990234 16112.7841796875 57.0699348449707 529074.6875 57.25383377075195 15715.0224609375 61.1079216003418 19725.751953125 63.60677719116211 16350.3447265625 66.15806579589844 15439.6728515625 67.05426788330078 65779.8671875 69.06993103027344 75325.6484375 70.06513977050781 71528.0546875 71.49092864990234 16349.28125 72.080810546875 33980.23046875 74.02365112304688 16251.9326171875 74.59603881835938 14052.1826171875 80.18449401855469 16252.744140625 83.06037139892578 22219.021484375 84.08079528808594 59281.296875 86.09646606445312 1950193.5 87.0554428100586 24690.390625 89.59263610839844 15017.212890625 91.05420684814453 29049.96484375 109.10130310058594 40049.5859375 110.0713882446289 229211.984375 115.05432891845703 124916.2265625 117.05744171142578 121022.6953125 117.07000732421875 21067.798828125 118.06523132324219 240839.640625 121.28291320800781 17798.79296875 127.11188507080078 67250.09375 129.10243225097656 54628.94921875 130.0652313232422 761424.625 132.08091735839844 1537736.125 132.10191345214844 94364.0234375 136.07594299316406 71452.0 141.62803649902344 13955.587890625 142.0652618408203 316638.71875 143.07313537597656 54728.25390625 144.07762145996094 23565.583984375 144.08094787597656 266503.5 146.06016540527344 583175.0625 146.06361389160156 16644.43359375 148.3228759765625 17214.3671875 156.07693481445312 129771.75 157.5672607421875 16308.498046875 158.08401489257812 38093.17578125 159.0917510986328 5212874.0 160.07574462890625 198988.65625 160.09495544433594 26455.890625 169.076171875 303552.3125 170.06019592285156 481406.5 174.3114013671875 14858.458984375 175.11886596679688 16557.927734375 182.0838165283203 19249.330078125 183.0918426513672 22023.958984375 184.13330078125 51543.72265625 187.0867156982422 793632.8125 187.0922393798828 28677.7421875 188.06500244140625 21618.330078125 188.07070922851562 1154971.375 188.09030151367188 13864.5068359375 203.0731964111328 16163.7509765625 204.41770935058594 14764.0849609375 205.0972900390625 624840.625 212.20103454589844 289163.78125 217.67416381835938 14901.2666015625 220.76434326171875 14646.4052734375 227.3282470703125 14362.2314453125 236.176025390625 23830.9921875 238.62522888183594 14824.017578125 240.19598388671875 180184.46875 264.1708984375 40244.703125 267.18572998046875 62553.875 276.3310241699219 15247.771484375 285.19635009765625 1947810.0 287.3869934082031 15631.6240234375 289.3045959472656 16204.5751953125 295.1804504394531 95571.84375 301.1547546386719 29842.3359375 313.1913146972656 1398157.375 313.20355224609375 31164.162109375 314.1949462890625 16715.04296875 318.1812438964844 43114.7265625 424.0677795410156 15903.1572265625 427.2342529296875 16232.99609375 444.2815246582031 42024.3359375 445.2445068359375 54418.81640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW01 PEPMASS=421.269534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H36N2O5/c1-4-6-7-8-9-10-20(27)25-21(16(3)5-2)22(28)24-19(23(29)30)15-17-11-13-18(26)14-12-17/h11-14,16,19,21,26H,4-10,15H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t16-,19-,21-/m0/s1 INCHIAUX=BPBHHMCZYZPEST-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW01 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW01 SCANS=866 ADDUCT=[M+H]+ EXACTMASS=420.26242 FORMULA=C23H36N2O5 SPLASH=splash10-000i-4920000000-bd4275829d48902ef8b4 MS2_EXPLAINED_INTENSITY=0.8681 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.29075241088867 29239.609375 55.6768684387207 26707.384765625 56.049537658691406 45785.58984375 56.2663459777832 25668.50390625 57.0699462890625 506707.34375 60.04453659057617 28245.96484375 61.51093673706055 24321.396484375 64.84547424316406 25238.685546875 67.0543212890625 36891.67578125 68.04190063476562 23291.615234375 69.06993103027344 136820.984375 78.12748718261719 24666.7734375 81.06464385986328 26600.44921875 83.06046295166016 38773.25390625 84.04441833496094 334162.46875 84.08081817626953 1506371.375 85.04768371582031 33429.41796875 85.07784271240234 46391.62890625 85.08415222167969 429044.0625 85.66338348388672 26265.041015625 86.09646606445312 3003922.0 88.94806671142578 28330.97265625 89.05083465576172 26909.021484375 91.05427551269531 979790.6875 102.05506134033203 176748.953125 103.05435180664062 72496.75 107.04932403564453 42375.0703125 109.10143280029297 39397.1953125 110.07139587402344 388201.53125 111.07481384277344 109558.2265625 118.0652084350586 106062.2578125 119.04928588867188 778471.3125 120.07688903808594 35149.0859375 120.08092498779297 2054855.625 121.07784271240234 27779.623046875 121.08428955078125 399025.78125 123.044189453125 53649.81640625 127.11206817626953 48382.1171875 129.10238647460938 1066545.125 130.05001831054688 130222.421875 130.08633422851562 112755.25 130.10572814941406 420145.46875 131.0898895263672 45964.8359375 132.10194396972656 237670.03125 134.79879760742188 24064.466796875 136.0758056640625 5976571.0 144.13832092285156 64880.1796875 146.08438110351562 26202.98828125 147.0765380859375 88215.5234375 147.1128692626953 283545.40625 148.0605010986328 124726.8125 148.07980346679688 53896.00390625 148.11607360839844 53202.9375 151.9755096435547 24396.251953125 156.07688903808594 80935.6875 157.080078125 56786.09765625 161.76634216308594 25759.7578125 165.0548553466797 120112.2265625 166.08628845214844 71312.6484375 177.8181915283203 25058.466796875 182.08132934570312 269435.53125 212.20103454589844 487103.125 237.17990112304688 24139.8359375 237.19656372070312 43617.484375 238.19992065429688 42766.52734375 240.19607543945312 367445.625 246.18540954589844 177723.109375 247.18807983398438 28830.419921875 249.00814819335938 28103.765625 255.20669555664062 143802.1875 256.15472412109375 88719.5234375 256.2103576660156 227895.734375 262.1803894042969 1323770.75 266.1761169433594 29263.7421875 274.18048095703125 100961.3359375 275.1839294433594 32697.12890625 277.7519836425781 24704.57421875 290.1753845214844 578475.75 295.1650695800781 36385.8203125 304.9696350097656 24824.505859375 387.6268310546875 26980.041015625 387.95001220703125 26635.744140625 421.258544921875 45360.55859375 421.2894592285156 460540.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW02 PEPMASS=357.274647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N3O6/c1-2-3-4-5-6-10-16(23)21-14(9-7-8-13-20)18(26)22-15(19(27)28)11-12-17(24)25/h14-15H,2-13,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=DXFANXKDDFFLOS-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW03 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW03 SCANS=729 ADDUCT=[M+H]+ EXACTMASS=401.25259 FORMULA=C19H35N3O6 SPLASH=splash10-0fh9-9810300000-b7926db4da7fef3f6dbe MS2_EXPLAINED_INTENSITY=0.7722 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.57614517211914 65406.21875 56.04953384399414 589514.75 57.06993865966797 1459273.375 60.055694580078125 593309.3125 60.166099548339844 56264.96875 64.47017669677734 61501.73828125 66.7402572631836 59999.8671875 67.05423736572266 230224.734375 68.0494155883789 80492.359375 69.03360748291016 67609.3515625 70.06517028808594 4728777.5 71.0491943359375 307583.78125 71.0685043334961 109495.4453125 72.0808334350586 584926.75 72.67906951904297 54251.96875 73.08423614501953 106722.8046875 74.06007385253906 2101769.75 77.15017700195312 58007.3671875 77.3907470703125 73722.515625 80.04961395263672 69222.140625 83.0604248046875 636389.4375 84.04441833496094 3070967.0 84.08081817626953 9174654.0 85.02848052978516 72149.1953125 85.04776763916016 242373.40625 85.06473541259766 81765.140625 85.08419799804688 601743.3125 86.05180358886719 60357.2734375 86.17886352539062 59629.4140625 88.07575225830078 245427.65625 90.57887268066406 57075.96484375 95.06044006347656 541588.75 97.07620239257812 296731.4375 98.0601577758789 112508.046875 100.05056762695312 80884.90625 101.071044921875 201957.0625 101.10745239257812 197446.859375 101.29997253417969 60408.21875 102.05504608154297 1316069.0 102.09127807617188 108813.421875 104.58650970458984 58330.7734375 104.71726989746094 61109.2578125 109.10137176513672 128863.484375 111.0918960571289 85233.453125 112.07579803466797 137983.9375 112.08704376220703 1423173.375 113.07096862792969 163899.0 114.10269165039062 434275.78125 115.08673095703125 963200.3125 116.07077026367188 860616.625 116.08990478515625 70556.0390625 118.08967590332031 55694.91796875 120.06565856933594 79642.3671875 124.6618881225586 55261.28515625 126.12789916992188 145830.84375 127.11180114746094 275746.09375 129.06597900390625 88360.1875 129.10238647460938 7339220.5 129.59934997558594 69342.125 130.04998779296875 803064.8125 130.0863800048828 768056.625 130.0973358154297 346785.53125 130.10569763183594 508105.9375 130.36099243164062 59527.94921875 131.0532684326172 67775.671875 131.08963012695312 69327.75 132.2129364013672 56417.33203125 134.0801544189453 54370.52734375 140.08181762695312 106660.78125 141.352294921875 63024.703125 144.138427734375 1175985.0 145.1416778564453 156169.21875 145.14495849609375 65331.78515625 147.07650756835938 989408.1875 147.1128692626953 1150680.875 148.06033325195312 73972.5390625 148.07989501953125 198266.203125 148.1162109375 111828.25 150.0586700439453 77317.671875 156.80172729492188 56040.53515625 157.1084747314453 77664.6875 158.09246826171875 1211087.375 159.0765380859375 85194.96875 175.1190185546875 1438756.625 175.936279296875 60180.83203125 178.09767150878906 59726.328125 182.1540985107422 110124.7578125 194.7154541015625 54329.4921875 195.11277770996094 66796.5703125 198.18606567382812 63979.86328125 200.16464233398438 94585.28125 208.50274658203125 58093.47265625 210.14898681640625 76667.5859375 215.1141815185547 65371.53515625 227.17578125 162769.859375 228.15965270996094 177175.0625 237.19647216796875 240522.8125 237.4542999267578 66085.7578125 238.1917724609375 119419.3984375 241.12969970703125 78256.46875 241.19122314453125 105735.484375 242.1754913330078 362342.59375 255.1703643798828 514949.4375 255.20700073242188 1652928.875 256.1545715332031 203670.90625 256.17437744140625 194689.765625 256.2103576660156 305251.96875 258.1452331542969 109763.3046875 258.1565856933594 227254.03125 259.1405334472656 125821.96875 266.1868591308594 153960.65625 276.1552429199219 108365.0703125 283.21319580078125 457175.15625 284.1970520019531 165774.484375 285.0436706542969 62161.8828125 301.2236328125 1324776.75 302.2281188964844 65638.9921875 303.2303771972656 61754.23828125 338.83221435546875 56983.03515625 367.2344665527344 72025.7578125 375.76629638671875 54086.98828125 384.2479553222656 79408.8984375 384.260986328125 185538.78125 402.2720031738281 10529137.0 402.2987060546875 643613.3125 402.3163757324219 201122.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW04 PEPMASS=401.27573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N4O5/c1-2-3-4-5-6-10-17(25)22-14(9-7-8-13-20)18(26)23-15(19(27)28)11-12-16(21)24/h14-15H,2-13,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=IRHPWRBVQMDOKQ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW04 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW04 SCANS=671 ADDUCT=[M+H]+ EXACTMASS=400.26857 FORMULA=C19H36N4O5 SPLASH=splash10-003r-7920200000-962b0b69c4ad1f0c63d1 MS2_EXPLAINED_INTENSITY=0.8851 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.225650787353516 99416.6328125 55.05429458618164 227139.5 56.049537658691406 720271.625 57.06993103027344 1932617.75 61.204708099365234 88452.0859375 66.0449447631836 98397.6015625 67.05430603027344 426200.625 68.26769256591797 90767.4375 69.06993103027344 355587.375 70.06515502929688 241657.671875 70.4119873046875 96609.484375 83.06040954589844 4124181.0 84.04441833496094 10015161.0 84.08079528808594 30753418.0 85.02842712402344 323122.09375 85.06484985351562 188079.90625 88.07573699951172 325963.875 89.60435485839844 113861.2265625 95.26396179199219 114928.8203125 95.95364379882812 95446.046875 96.2769775390625 112108.2265625 96.32344055175781 93017.1640625 101.07103729248047 1542175.125 101.1073989868164 725038.3125 102.05503845214844 578010.8125 102.09135437011719 148610.0 105.60812377929688 102480.484375 109.10127258300781 207171.046875 111.091796875 433877.75 112.07583618164062 626609.75 113.50582122802734 91624.46875 113.8932876586914 105118.8125 114.37235260009766 101373.6640625 116.5941390991211 94909.484375 118.6033706665039 98142.3046875 126.12791442871094 351076.625 127.1118392944336 441360.625 129.06607055664062 665510.8125 129.1023712158203 24679928.0 130.0500030517578 4777748.0 130.083251953125 151704.90625 130.0863800048828 3034366.75 132.317138671875 96792.7734375 144.13839721679688 6129831.5 147.07650756835938 7147683.0 147.10897827148438 138733.125 147.11000061035156 78767.546875 147.11289978027344 5866708.0 152.74551391601562 85063.3984375 186.73741149902344 109203.875 195.11306762695312 191492.578125 210.14907836914062 180151.890625 210.185546875 119558.2265625 227.17564392089844 382037.71875 237.19618225097656 874001.25 239.15032958984375 153180.359375 240.13450622558594 225512.671875 255.17056274414062 4033287.25 255.19801330566406 180458.5625 255.20068359375 77983.953125 255.2069091796875 6118959.0 255.21578979492188 158761.265625 257.1610412597656 331945.0625 258.14520263671875 365794.25 269.64447021484375 112545.34375 273.2181091308594 240675.03125 275.171630859375 147023.25 284.86077880859375 91252.953125 317.6090087890625 103954.4296875 330.14825439453125 108012.390625 362.9506530761719 102338.2890625 365.25482177734375 112414.4140625 383.2659912109375 357969.25 384.2498474121094 666228.4375 401.276123046875 8800079.0 401.3122863769531 4266253.0 402.2587890625 99838.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW05 PEPMASS=401.312286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N4O4/c1-2-3-4-5-6-13-18(25)23-16(11-7-9-14-21)19(26)24-17(20(27)28)12-8-10-15-22/h16-17H,2-15,21-22H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VJENZSQQXYJPOJ-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW05 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW05 SCANS=667 ADDUCT=[M+H]+ EXACTMASS=400.30496 FORMULA=C20H40N4O4 SPLASH=splash10-003r-8920200000-6590626022e1cd40dae5 MS2_EXPLAINED_INTENSITY=0.8809 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 727418.5625 57.069942474365234 2556307.5 57.59078598022461 104048.5625 59.07590866088867 92784.640625 59.8322868347168 98441.4453125 67.05426788330078 552698.6875 69.06991577148438 273266.25 70.06520080566406 273980.6875 81.65741729736328 84482.2890625 82.55302429199219 108048.9453125 83.04907989501953 91621.609375 83.0604248046875 4063415.5 84.04268646240234 216439.328125 84.04442596435547 10148638.0 84.04673767089844 132891.15625 84.07740783691406 126941.734375 84.07792663574219 186475.21875 84.08080291748047 32354280.0 85.02847290039062 237328.671875 85.08413696289062 104333.1640625 86.09658813476562 121340.0546875 88.0758056640625 465688.25 92.98141479492188 108554.9140625 100.10026550292969 87785.78125 101.0710678100586 1465560.5 101.10735321044922 745878.3125 102.0550765991211 734271.4375 102.09148406982422 136228.625 108.80885314941406 93482.5 111.09173583984375 391907.0625 111.79788208007812 91279.1484375 112.07575988769531 802861.5 117.23548126220703 87339.4296875 126.05657196044922 85981.5 126.12789154052734 298944.96875 127.11183166503906 418036.8125 128.0821075439453 96534.8671875 129.06594848632812 655676.875 129.10238647460938 25012226.0 130.0500030517578 5006520.5 130.08639526367188 3658695.25 133.15093994140625 99002.046875 138.8565673828125 86351.9921875 144.13839721679688 6060161.5 145.73565673828125 90723.328125 147.0765380859375 6426193.5 147.10903930664062 105433.4765625 147.11293029785156 6116472.5 157.09718322753906 134263.15625 171.31448364257812 94059.5 182.15420532226562 107524.71875 186.800537109375 102193.578125 195.11285400390625 153934.234375 196.8133544921875 100195.8828125 205.09718322753906 149832.65625 210.14903259277344 215562.6875 210.18545532226562 195094.078125 213.12388610839844 122521.0546875 221.7785186767578 97840.2109375 222.12416076660156 124731.796875 227.17562866210938 578952.875 237.1961669921875 869976.875 239.15037536621094 187151.96875 240.13438415527344 215887.3125 255.17056274414062 3590980.5 255.2069549560547 5924609.0 257.1611328125 195461.046875 258.1450500488281 366639.8125 273.217529296875 330216.25 275.1718444824219 161007.015625 331.1130676269531 111833.984375 366.23944091796875 118404.90625 380.3913879394531 98901.4921875 383.2658996582031 299697.40625 383.3013000488281 310819.71875 384.2494201660156 818431.3125 401.2582092285156 173966.265625 401.2761535644531 8963270.0 401.31231689453125 4104276.25 402.2604675292969 282886.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW06 PEPMASS=404.257797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N3O4S/c1-3-4-5-6-7-11-17(23)21-15(10-8-9-13-20)18(24)22-16(19(25)26)12-14-27-2/h15-16H,3-14,20H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=HLEHVEJLJHZNBG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW06 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW06 SCANS=1003 ADDUCT=[M+H]+ EXACTMASS=403.25048 FORMULA=C19H37N3O4S SPLASH=splash10-003r-9820200000-90cd2e0b0cb644cb191d MS2_EXPLAINED_INTENSITY=0.8926 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.576297760009766 14422.3876953125 55.054325103759766 33064.50390625 56.04954528808594 237788.796875 57.069942474365234 624715.5 60.05567169189453 56366.58203125 61.0107307434082 78720.2578125 67.05429077148438 134419.25 69.06996154785156 104648.2265625 70.06519317626953 636063.5 71.04915618896484 54907.2578125 71.06845092773438 14467.7861328125 72.08085632324219 129602.609375 72.61515045166016 13942.396484375 74.06008911132812 26296.5859375 76.02159118652344 210808.0625 80.88484954833984 13675.8203125 83.06041717529297 158640.734375 84.04444122314453 336194.40625 84.07636260986328 25023.482421875 84.08076477050781 7788980.5 84.08406829833984 46540.49609375 85.02831268310547 14700.109375 85.06476593017578 22760.216796875 85.08414459228516 60314.09375 86.096435546875 50546.44140625 87.02629089355469 19261.166015625 88.07572937011719 48263.953125 94.06517791748047 27303.76171875 95.04925537109375 30252.041015625 95.06037902832031 56096.69140625 97.07610321044922 43651.19921875 98.06011199951172 14963.751953125 101.07102966308594 30680.919921875 101.10740661621094 203108.625 102.05501556396484 41826.25 104.052978515625 114488.4140625 109.10118103027344 55449.7265625 109.85562896728516 15316.904296875 111.09183502197266 138097.34375 112.07582092285156 204691.40625 112.08704376220703 176798.265625 113.071044921875 17501.66015625 114.10264587402344 51812.859375 115.0866470336914 80787.8515625 116.07068634033203 47654.1640625 118.06523132324219 49640.2265625 120.0805892944336 24176.5859375 121.63886260986328 13731.462890625 122.09658813476562 26625.287109375 123.17185974121094 15178.5146484375 126.12785339355469 78063.109375 127.11180114746094 52117.81640625 129.06607055664062 16437.9921875 129.0927276611328 17015.365234375 129.0936737060547 13729.65625 129.1023406982422 7577213.0 129.1087188720703 48296.0625 130.04994201660156 49428.7734375 130.08639526367188 74845.0625 130.0975799560547 45885.95703125 130.10581970214844 38187.8046875 133.03195190429688 68406.2890625 140.0821075439453 26142.154296875 140.82354736328125 13897.05078125 144.138427734375 338819.15625 144.48316955566406 17737.375 147.11289978027344 54663.97265625 150.0584259033203 142427.078125 151.44947814941406 14226.7783203125 157.108154296875 18555.583984375 158.09246826171875 109077.7890625 162.24842834472656 13443.2333984375 167.08164978027344 19929.490234375 167.11822509765625 25485.80078125 173.04884338378906 15426.6064453125 175.11912536621094 117048.71875 199.10763549804688 17487.3359375 199.14430236816406 33625.1953125 199.15225219726562 16796.087890625 207.11280822753906 21445.080078125 210.1491241455078 14744.8994140625 210.1854705810547 91471.953125 215.12144470214844 36833.30078125 221.4456787109375 16291.935546875 227.1756134033203 35962.0234375 227.21177673339844 18977.921875 237.19630432128906 487599.46875 241.19151306152344 17542.341796875 242.1754608154297 18264.013671875 255.17066955566406 188766.65625 255.2069549560547 2214942.75 261.0910949707031 21271.923828125 261.10198974609375 42187.06640625 261.1265869140625 29753.36328125 266.1863098144531 39944.63671875 273.2174377441406 155019.859375 276.1856384277344 16545.5625 278.15325927734375 124199.4609375 283.2127990722656 40252.51171875 284.197021484375 23705.732421875 284.5372619628906 13486.4375 296.7700500488281 13903.619140625 301.223388671875 91524.15625 310.2492370605469 38202.3984375 328.769775390625 15269.6962890625 359.26165771484375 12927.2490234375 368.23699951171875 23886.982421875 370.2453918457031 18531.5859375 386.2474365234375 130446.7578125 387.2309875488281 29459.158203125 404.232666015625 1086040.0 404.25811767578125 1260754.625 404.2769470214844 131251.59375 414.5972595214844 14949.8076171875 426.778076171875 15866.0771484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW07 PEPMASS=420.285517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N3O4/c1-2-3-4-5-9-15-21(27)25-19(14-10-11-16-24)22(28)26-20(23(29)30)17-18-12-7-6-8-13-18/h6-8,12-13,19-20H,2-5,9-11,14-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=YQGFSMWBUARPLF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW07 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW07 SCANS=742 ADDUCT=[M+H]+ EXACTMASS=419.27841 FORMULA=C23H37N3O4 SPLASH=splash10-00ai-5910100000-c22877f91bd9fca682e6 MS2_EXPLAINED_INTENSITY=0.8824 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.851322174072266 52970.0078125 52.87471389770508 50106.55859375 56.049495697021484 322972.03125 56.70805740356445 58168.5 57.069942474365234 1364774.375 57.115047454833984 45861.171875 58.48346710205078 55859.6484375 60.04442596435547 201906.953125 63.195396423339844 56470.72265625 64.43963623046875 50169.28125 65.00072479248047 43906.703125 67.05427551269531 282182.09375 69.07001495361328 97043.1328125 70.06521606445312 93845.3828125 70.9033432006836 45622.16015625 71.81700134277344 44858.890625 73.27674102783203 47793.44921875 79.50621032714844 45622.9765625 81.06954956054688 50513.87109375 81.07149505615234 46724.40234375 83.06034851074219 59447.8203125 84.04440307617188 67350.21875 84.07740020751953 73035.65625 84.07791900634766 91169.1171875 84.0807876586914 17959472.0 84.08387756347656 64812.01171875 84.08417510986328 55021.26171875 84.10161590576172 45564.453125 91.05440521240234 92953.3203125 93.06995391845703 179179.5625 94.66073608398438 48941.40234375 95.04918670654297 81596.65625 101.1073989868164 409760.0625 101.36376190185547 60548.91015625 101.95137786865234 50082.0 103.0543212890625 441848.59375 105.06987762451172 65824.140625 109.10126495361328 103879.7265625 110.07135009765625 578670.8125 111.07478332519531 181104.125 111.0917739868164 208154.90625 112.07573699951172 298557.5 116.20963287353516 47453.53515625 120.08089447021484 13395387.0 126.12776947021484 80570.828125 127.11183166503906 105465.6640625 129.09605407714844 62266.98828125 129.1023406982422 15503221.0 130.08641052246094 1921836.25 130.08963012695312 75037.09375 147.1129150390625 3386261.75 150.0583953857422 179226.28125 151.0619354248047 53180.0078125 156.07681274414062 258113.484375 157.08026123046875 107133.3515625 166.0533905029297 66836.9296875 166.08644104003906 184538.671875 188.41421508789062 57195.6640625 210.18551635742188 175961.078125 214.14382934570312 74583.3828125 232.248046875 46199.5 237.17906188964844 56792.015625 237.19613647460938 775138.3125 239.44854736328125 47929.97265625 246.18524169921875 649557.5 255.19793701171875 115645.7265625 255.20692443847656 4400527.0 255.21568298339844 122227.90625 273.2179870605469 266294.78125 274.180419921875 337301.5625 276.1712646484375 64521.44140625 294.1813049316406 331362.75 306.25238037109375 43886.546875 335.134765625 59063.1015625 374.24615478515625 56415.4140625 374.2803955078125 79145.171875 384.2665100097656 61564.03515625 402.27532958984375 357633.75 403.2590637207031 115297.078125 409.0899963378906 58373.97265625 420.24749755859375 92006.2578125 420.2859802246094 6372576.0 420.3050537109375 78372.4609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW08 PEPMASS=374.265002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW08 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW08 SCANS=688 ADDUCT=[M+H]+ EXACTMASS=373.25767 FORMULA=C18H35N3O5 SPLASH=splash10-00ai-9722000000-7c423701f3e10673db9d MS2_EXPLAINED_INTENSITY=0.8949 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054344177246094 72584.5859375 56.049560546875 467909.96875 57.03351593017578 54217.6953125 57.06995391845703 1537479.25 58.0651969909668 95313.046875 58.07331848144531 39652.52734375 60.97753143310547 33175.02734375 61.010704040527344 48475.46875 62.33911895751953 32086.130859375 67.0543212890625 260386.078125 69.033447265625 43784.578125 69.06998443603516 135192.359375 70.02880859375 89265.734375 70.065185546875 436509.375 71.06856536865234 67153.2734375 71.80318450927734 34561.32421875 72.08086395263672 109173.3984375 73.0841293334961 77055.453125 73.51683044433594 31585.76171875 74.02381134033203 40884.19921875 74.06009674072266 2988308.75 74.06211853027344 42469.3515625 78.47215270996094 31962.580078125 82.06520080566406 36077.01171875 83.06041717529297 138905.28125 84.04444122314453 748659.125 84.0755386352539 32906.5625 84.07747650146484 39430.9453125 84.08081817626953 11397741.0 84.0839614868164 43762.46484375 85.06486511230469 88042.8828125 85.08421325683594 63609.50390625 87.05534362792969 475052.96875 88.03936767578125 174131.515625 88.07573699951172 41628.3125 101.07111358642578 78938.8671875 101.10745239257812 318562.3125 102.0550537109375 88482.53125 109.10132598876953 154434.421875 110.07144165039062 51093.26953125 111.07489013671875 45921.95703125 111.09188842773438 163929.953125 112.07583618164062 213309.296875 112.08704376220703 62857.21484375 118.64081573486328 37271.6015625 120.06578063964844 69510.3203125 124.03966522216797 32695.62109375 126.12801361083984 68665.109375 127.11190032958984 414405.6875 129.09608459472656 41041.828125 129.10240173339844 9541964.0 130.05003356933594 375211.5625 130.08642578125 1334738.375 130.105712890625 65384.66015625 133.06097412109375 271169.46875 144.13845825195312 271988.03125 147.07655334472656 354187.125 147.1129608154297 1728739.625 147.1167449951172 69589.7109375 148.9302520751953 37118.625 151.08653259277344 31807.162109375 151.18905639648438 29576.869140625 155.11802673339844 72384.5625 156.07704162597656 49225.5078125 156.1025390625 43998.1484375 167.11814880371094 49537.890625 173.12872314453125 44906.734375 175.11891174316406 38286.96484375 182.15414428710938 114948.2109375 184.1336212158203 45914.9296875 185.12850952148438 43681.0859375 195.11265563964844 45633.65234375 200.1647186279297 205224.296875 210.1492919921875 88222.984375 210.18556213378906 98420.4453125 213.08718872070312 52870.4921875 213.1239013671875 68335.078125 213.1600799560547 61595.5390625 214.1805877685547 36776.37109375 227.1759490966797 62991.77734375 228.15965270996094 539462.75 230.1501922607422 105744.5234375 237.19635009765625 483433.25 241.15484619140625 155467.15625 248.16082763671875 200529.5625 255.1703338623047 153421.109375 255.20706176757812 2420348.75 273.21759033203125 171173.953125 302.2270812988281 38027.2734375 321.93206787109375 31631.95703125 338.2438049316406 183408.5 339.2274169921875 30615.48828125 356.2181701660156 113263.1875 356.25482177734375 1873365.75 357.2389831542969 53778.671875 361.24359130859375 36556.48828125 374.2042236328125 87470.296875 374.265380859375 3960769.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW09 PEPMASS=436.28064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N3O5/c1-2-3-4-5-6-10-21(28)25-19(9-7-8-15-24)22(29)26-20(23(30)31)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16,24H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=XXJBTCCXNGBONU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW09 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW09 SCANS=686 ADDUCT=[M+H]+ EXACTMASS=435.27332 FORMULA=C23H37N3O5 SPLASH=splash10-0040-5910100000-291d8642c9c42f6435b6 MS2_EXPLAINED_INTENSITY=0.8916 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 171371.40625 56.59368896484375 42368.56640625 56.868263244628906 61278.69921875 57.06996154785156 862532.3125 59.71637725830078 51645.47265625 61.67564392089844 41769.19921875 62.94309616088867 46965.765625 67.0543212890625 218375.140625 68.41471099853516 41026.09375 69.06990814208984 112063.328125 70.06521606445312 90964.1015625 71.29400634765625 40209.78515625 81.94817352294922 44584.28125 83.0604248046875 44986.73828125 84.0444107055664 396546.34375 84.07737731933594 65729.65625 84.08082580566406 14080748.0 84.08365631103516 86258.7265625 84.08406829833984 42585.54296875 84.68028259277344 45460.890625 85.0648422241211 52819.30859375 91.0543212890625 1825491.5 91.05584716796875 34154.40234375 95.04927825927734 53184.41796875 98.09644317626953 92955.6953125 101.10745239257812 244568.3125 107.04924774169922 305807.21875 111.09175872802734 175773.890625 112.0758285522461 235416.140625 118.0652084350586 65094.70703125 118.7585220336914 43221.08203125 119.0492935180664 1333591.25 123.0442123413086 114939.5703125 123.29883575439453 49942.5078125 124.0309066772461 45200.4296875 126.12802124023438 86972.9609375 127.11193084716797 134152.359375 129.10243225097656 11328799.0 130.05014038085938 403765.1875 130.08642578125 1934526.75 130.089599609375 55717.6484375 136.06887817382812 68850.9296875 136.07586669921875 9910243.0 144.138427734375 140709.71875 147.04397583007812 54502.2265625 147.07655334472656 626022.5625 147.11297607421875 3504813.5 147.11607360839844 42453.62109375 154.7010040283203 52026.6171875 156.27883911132812 48084.83203125 163.51243591308594 41401.46484375 163.62734985351562 42720.08203125 165.05474853515625 115347.6484375 173.04966735839844 45421.51953125 182.08111572265625 54780.3125 194.640380859375 44366.32421875 200.5155029296875 42312.00390625 210.1855926513672 161763.609375 213.92799377441406 45605.03125 216.16537475585938 51140.796875 221.32814025878906 49476.86328125 237.19638061523438 628114.25 255.17103576660156 97482.1875 255.20700073242188 3194823.75 255.2158660888672 103965.421875 262.1805114746094 704014.0 273.2178039550781 430462.6875 290.17547607421875 340539.75 292.1663513183594 84779.5234375 310.17657470703125 156552.875 330.2394104003906 317443.5625 386.45782470703125 48881.5390625 418.2707214355469 291553.75 436.28094482421875 5244402.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0A PEPMASS=373.215424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H32N2O4S/c1-3-4-5-6-7-10-16(21)19-14(11-13-25-2)17(22)20-12-8-9-15(20)18(23)24/h14-15H,3-13H2,1-2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=WPQZXBJPYJZHGL-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0A SCANS=754 ADDUCT=[M+H]+ EXACTMASS=372.20828 FORMULA=C18H32N2O4S SPLASH=splash10-00di-9411000000-6df93e0c173853ad07ab MS2_EXPLAINED_INTENSITY=0.8132 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.11094284057617 18322.890625 55.054317474365234 121617.46875 55.48701477050781 18914.1171875 56.04953384399414 27237.533203125 56.05766677856445 35902.5 57.06996536254883 906410.5 58.0733528137207 109064.046875 59.04924392700195 21568.12109375 59.59601593017578 22914.39453125 60.05567169189453 39553.60546875 60.22383499145508 18365.46875 61.01072692871094 193520.5 64.00114440917969 19034.12109375 67.0543212890625 92745.75 69.06991577148438 45535.1015625 70.02873992919922 19439.75390625 70.06192779541016 26976.712890625 70.06514739990234 11658571.0 70.0678939819336 70531.09375 70.07328033447266 19013.65234375 71.06221008300781 38230.26953125 71.06855773925781 218544.09375 72.08084869384766 1361436.25 73.07781982421875 29823.4921875 73.0842056274414 386794.3125 73.45689392089844 17933.166015625 74.06009674072266 33758.84765625 81.07006072998047 20887.328125 84.04444885253906 91290.984375 84.08084106445312 2508042.5 85.04780578613281 28216.880859375 85.0648193359375 35060.01171875 85.077880859375 49630.15234375 85.0842056274414 882862.6875 85.08676147460938 27127.826171875 87.05535888671875 113830.2890625 95.06047821044922 57819.47265625 95.47750091552734 19402.92578125 101.10739135742188 49382.0078125 102.09154510498047 19689.720703125 109.10124206542969 62019.32421875 110.0714111328125 86788.234375 111.09176635742188 28653.98046875 112.07581329345703 53462.73828125 112.08712768554688 148677.875 113.07893371582031 20456.0 113.09040069580078 53995.4296875 114.05500030517578 29379.658203125 114.10275268554688 39237.3671875 115.08675384521484 75829.5 115.10617065429688 18001.72265625 116.07074737548828 74861.484375 119.11812591552734 21309.904296875 120.08108520507812 28512.623046875 127.11195373535156 171867.78125 127.13138580322266 28919.521484375 129.1024169921875 1710919.375 129.78663635253906 19525.1953125 130.050048828125 82082.4375 130.08645629882812 216096.0625 130.09988403320312 40517.16796875 130.10577392578125 845816.5 130.10855102539062 15853.005859375 131.0533905029297 24497.017578125 131.08973693847656 74043.9453125 131.1009063720703 31472.23828125 133.06094360351562 83390.4296875 134.3727264404297 22488.265625 144.13853454589844 70702.6875 145.14181518554688 64883.65625 147.0766143798828 104727.2265625 147.11294555664062 380353.9375 147.53549194335938 17570.900390625 148.0802459716797 21038.91015625 148.1102294921875 21646.060546875 148.1163330078125 205680.0625 153.06585693359375 23406.4296875 153.10223388671875 37049.6484375 156.07704162597656 51252.953125 158.09259033203125 71278.75 159.09596252441406 57227.40234375 175.11920166015625 80974.6796875 176.12242126464844 56040.21875 177.5105438232422 19809.384765625 182.3818359375 17079.654296875 189.01438903808594 19082.984375 191.36587524414062 18761.814453125 196.1697998046875 3284065.25 197.17315673828125 25778.646484375 198.1854705810547 36273.625 198.74610900878906 21514.16015625 199.1519317626953 21528.6796875 199.18885803222656 67694.140625 201.10548400878906 22922.814453125 209.00149536132812 21904.466796875 211.18885803222656 22649.40234375 224.1647491455078 2663708.75 226.18032836914062 31084.51953125 227.1837921142578 83753.0546875 238.19984436035156 81415.09375 241.15489196777344 41543.046875 246.18190002441406 35929.6640625 247.11138916015625 216314.890625 255.170654296875 23556.552734375 255.20701599121094 203578.171875 256.1741027832031 38658.5703125 256.21051025390625 453327.84375 274.22125244140625 103396.7578125 283.2131652832031 23833.125 284.21649169921875 23278.41796875 302.2272033691406 87771.59375 350.3836669921875 17843.349609375 355.27947998046875 38938.66015625 373.2004699707031 24463.099609375 373.2174072265625 72565.90625 373.26483154296875 1156721.25 373.2891845703125 1044468.25 373.3050231933594 35856.99609375 374.26715087890625 22558.517578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0B PEPMASS=439.259064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H34N2O4/c1-2-3-4-5-12-17-24(29)27-22(18-20-13-8-6-9-14-20)25(30)28-23(26(31)32)19-21-15-10-7-11-16-21/h6-11,13-16,22-23H,2-5,12,17-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WHQPYFYUMUPGQL-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0B SCANS=998 ADDUCT=[M+H]+ EXACTMASS=438.25186 FORMULA=C26H34N2O4 SPLASH=splash10-00di-1910100000-cb9c521b38d21ac2b2c8 MS2_EXPLAINED_INTENSITY=0.6891 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.839725494384766 27474.955078125 51.998592376708984 26246.232421875 56.04957962036133 41632.76953125 56.94489288330078 28051.673828125 57.06996154785156 420640.25 58.073246002197266 32725.408203125 60.05569839477539 120498.1484375 67.05428314208984 47347.26953125 68.04960632324219 33661.8203125 70.065185546875 983672.375 71.04924011230469 42964.9375 71.06853485107422 268886.625 72.08088684082031 167766.875 77.5813217163086 23481.14453125 83.06043243408203 129823.875 84.14814758300781 25180.666015625 91.0543212890625 67480.5546875 93.04478454589844 86769.703125 93.06997680664062 172401.546875 95.02529907226562 26528.92578125 95.06039428710938 132958.9375 96.06378173828125 42454.15234375 97.07610321044922 70973.921875 97.36408996582031 27523.173828125 103.05433654785156 442844.46875 107.04936218261719 58039.58203125 109.10137939453125 29754.3046875 110.07140350341797 1843558.125 111.06842041015625 70022.34375 111.07476043701172 541079.9375 112.08708953857422 289281.21875 112.1497573852539 25111.064453125 113.07102966308594 57111.64453125 113.09034729003906 78128.40625 114.10272216796875 100461.1328125 115.08677673339844 129700.4765625 116.07083892822266 171262.8125 116.08998107910156 33571.46484375 117.07416534423828 40159.140625 119.04914855957031 35698.58984375 120.07536315917969 32621.10546875 120.07599639892578 40778.24609375 120.08091735839844 9684287.0 120.08576965332031 61009.66796875 120.0866928100586 30492.869140625 127.112060546875 49471.8203125 130.09768676757812 117369.96875 131.04940795898438 51266.66015625 134.30499267578125 25539.1328125 134.945556640625 22958.068359375 136.07589721679688 286233.4375 147.00926208496094 24750.45703125 150.0585479736328 47892.953125 156.07691955566406 266147.3125 157.08029174804688 67711.2265625 158.092529296875 225738.15625 159.09585571289062 66610.359375 166.08639526367188 749170.375 175.11915588378906 237004.34375 176.1225128173828 85907.46875 177.14620971679688 25046.515625 202.82167053222656 27470.171875 218.11180114746094 32577.01953125 221.10610961914062 25070.607421875 223.17025756835938 22597.810546875 227.3890838623047 29024.49609375 231.8713836669922 25180.609375 236.17616271972656 38679.00390625 237.17909240722656 26770.3046875 242.17520141601562 60377.18359375 242.19512939453125 31706.171875 243.17933654785156 27397.134765625 246.18545532226562 1223667.625 253.91770935058594 22517.259765625 257.7010803222656 22877.484375 262.18023681640625 24864.46484375 274.1804504394531 709535.625 283.2132568359375 66830.03125 284.2168273925781 129463.28125 285.2012939453125 29863.65234375 301.2237243652344 305189.6875 302.22747802734375 489370.84375 308.6669921875 25580.171875 313.15533447265625 49480.09765625 391.6915283203125 27771.859375 392.5596008300781 28682.787109375 405.07611083984375 31723.076171875 421.2761535644531 36582.41796875 422.2597961425781 98877.1875 439.2861633300781 2840081.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0C PEPMASS=391.259079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H34N2O4/c1-4-5-6-7-11-14-19(25)23-18(15-17-12-9-8-10-13-17)21(26)24-20(16(2)3)22(27)28/h8-10,12-13,16,18,20H,4-7,11,14-15H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,20-/m0/s1 INCHIAUX=ZPQVWNYJHBIBBS-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0C SCANS=952 ADDUCT=[M+H]+ EXACTMASS=390.25186 FORMULA=C22H34N2O4 SPLASH=splash10-00di-4920000000-65f15d8b5892dbd033b1 MS2_EXPLAINED_INTENSITY=0.9492 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.65540313720703 27894.943359375 50.81146240234375 24098.7890625 55.05428695678711 265041.09375 56.04953384399414 86469.3203125 57.069942474365234 631101.125 58.72397232055664 28146.384765625 61.010684967041016 79222.0 61.68636703491211 25532.212890625 62.41585922241211 22670.318359375 64.45677185058594 22307.78125 67.05429077148438 63176.36328125 70.06515502929688 39886.81640625 71.81289672851562 24442.744140625 72.080810546875 4593093.0 81.30095672607422 26084.119140625 82.77191162109375 21724.9609375 84.04443359375 37968.53125 86.09648895263672 216560.40625 87.05524444580078 53783.18359375 88.03939056396484 213488.390625 88.0587158203125 25552.04296875 89.1175765991211 21605.720703125 91.05443572998047 52475.12109375 92.00021362304688 23682.884765625 93.06996154785156 163159.03125 95.04914855957031 25667.330078125 96.10261535644531 30087.98046875 103.05428314208984 322561.3125 104.05289459228516 90848.234375 107.04920196533203 34339.3125 109.10130310058594 64484.40625 116.90130615234375 24009.81640625 118.08639526367188 328587.21875 120.07532501220703 33757.7265625 120.0759506225586 28500.849609375 120.08087921142578 10159176.0 121.08430480957031 30999.95703125 125.89043426513672 26819.388671875 127.11190795898438 124830.2109375 133.0319366455078 69294.9375 136.07574462890625 26796.630859375 149.02345275878906 178696.984375 150.0585479736328 202817.765625 159.0918731689453 32545.005859375 166.0863037109375 527773.75 167.03399658203125 28428.404296875 188.6539764404297 25581.322265625 189.47555541992188 25049.623046875 198.18536376953125 806777.0 201.9871368408203 27523.015625 212.20082092285156 42645.453125 220.55372619628906 27256.765625 222.0913848876953 36929.73828125 226.18035888671875 829223.4375 227.38905334472656 32584.248046875 235.42263793945312 26220.4609375 239.5263214111328 25243.34765625 241.15402221679688 31130.16015625 242.13888549804688 33771.15625 246.18536376953125 1478139.25 265.15484619140625 54157.32421875 274.18035888671875 969658.375 294.8375244140625 26953.42578125 391.1956481933594 26692.78125 391.22344970703125 52644.79296875 414.44207763671875 26198.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0D PEPMASS=540.448547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0D SCANS=3516 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-0006-4400090000-8e6d885bacf63a11f919 MS2_EXPLAINED_INTENSITY=0.4945 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.8719596862793 67909.9609375 60.05002975463867 1332803.5 60.055694580078125 1904686.75 64.2343978881836 66809.0 67.05431365966797 354085.21875 69.06998443603516 111652.109375 70.06520080566406 9415535.0 71.04923248291016 299481.5625 71.08562469482422 481018.25 72.08087921142578 845173.75 73.07613372802734 92799.0625 74.66272735595703 61963.18359375 79.908935546875 68498.2265625 81.0699691772461 207747.546875 83.08560943603516 140483.78125 84.08086395263672 758057.3125 85.07612609863281 118858.6015625 85.1012191772461 240893.078125 94.90606689453125 77768.296875 95.06048583984375 410915.25 95.08568572998047 374266.125 97.07613372802734 435709.5625 98.06019592285156 237186.453125 107.00096893310547 69048.2578125 109.10137176513672 115027.6015625 111.5654296875 69072.8671875 112.08712768554688 1716904.25 113.07110595703125 208216.8125 114.06640625 970523.9375 114.102783203125 611266.9375 115.08683776855469 1156597.25 116.07080078125 3143686.0 126.46745300292969 61581.20703125 127.84508514404297 65990.9765625 129.10238647460938 553461.0 130.09767150878906 1026714.125 133.0974884033203 85463.2109375 139.7039337158203 71029.34375 141.06600952148438 134983.3125 141.10235595703125 131372.453125 143.0818328857422 104612.1328125 151.53807067871094 66821.2578125 157.10841369628906 108798.0078125 158.09259033203125 2999266.5 163.3289337158203 58995.515625 166.09805297851562 92465.46875 175.11917114257812 4146437.5 175.1243133544922 100317.90625 184.10841369628906 108373.4453125 186.1239013671875 99201.625 187.10794067382812 256200.734375 194.83059692382812 78667.1484375 227.38841247558594 74295.75 229.12986755371094 240050.6875 233.89828491210938 68383.65625 239.55638122558594 69472.6875 246.1563720703125 193225.359375 283.403564453125 70036.1640625 312.3265075683594 94187.1171875 341.16717529296875 89594.9765625 366.33697509765625 201163.234375 423.3951416015625 146097.328125 469.41156005859375 324507.125 481.4006652832031 95178.78125 522.4387817382812 227265.4375 540.4489135742188 33659108.0 540.50390625 185961.046875 541.4525756835938 510283.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0E PEPMASS=498.390101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0E SCANS=3784 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001i-9701100000-a7e63fb697623aa8969b MS2_EXPLAINED_INTENSITY=0.9356 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.698585510253906 7101.298828125 55.05426788330078 12738.7275390625 56.03047180175781 8396.9267578125 56.0495491027832 34130.4140625 56.3930778503418 7963.267578125 57.069950103759766 82454.5625 58.06517791748047 9174.5283203125 59.060462951660156 18386.833984375 67.05430603027344 35473.171875 67.64215087890625 7529.435546875 69.06995391845703 20489.431640625 70.02881622314453 32867.6640625 70.06521606445312 10508.3671875 71.08556365966797 56557.953125 72.36183166503906 7328.72314453125 74.0237045288086 41828.94921875 75.39827728271484 7256.521484375 76.03929901123047 8311.9736328125 81.0699234008789 25689.1953125 83.08561706542969 15088.4677734375 84.04444885253906 482323.4375 84.08081817626953 17287.150390625 85.02849578857422 12246.7685546875 85.10126495361328 31503.630859375 87.05535888671875 233709.5625 88.03936767578125 121439.4296875 88.05879974365234 14528.5888671875 89.05972290039062 15361.7568359375 95.08565521240234 28871.521484375 96.04454803466797 14210.08984375 97.10140991210938 22199.01171875 102.05506896972656 292249.09375 104.05294799804688 18456.8984375 105.06999969482422 56990.44921875 109.10126495361328 11217.2138671875 115.05036163330078 7743.59228515625 122.58868408203125 8724.275390625 123.11690521240234 8114.36865234375 124.0394515991211 36001.5546875 124.26985168457031 6967.96728515625 130.050048828125 167276.40625 133.06088256835938 63140.44140625 134.0449981689453 73802.5 137.13284301757812 7719.12744140625 141.0660400390625 16535.70703125 148.0605926513672 338758.46875 150.05848693847656 23639.25390625 159.07693481445312 9859.7919921875 164.31948852539062 7800.6572265625 166.6325225830078 7789.91015625 170.0449676513672 26146.8984375 171.0766143798828 9238.2265625 185.0921173095703 10925.8349609375 187.0716094970703 38308.92578125 203.1433868408203 15648.58984375 205.08216857910156 55289.9140625 280.70172119140625 7374.16259765625 295.29949951171875 18271.609375 296.30340576171875 17761.2578125 324.3264465332031 27960.29296875 338.3423156738281 19306.6328125 352.3212890625 39417.671875 366.3369140625 161561.9375 382.3525390625 10324.5341796875 410.328369140625 13917.9501953125 410.3462829589844 50797.6015625 424.3425598144531 33201.68359375 429.24322509765625 7539.72998046875 436.36273193359375 45402.55078125 436.3795471191406 9381.29296875 438.5804748535156 7332.3173828125 442.6584167480469 8388.3984375 465.36944580078125 10557.3955078125 481.3911437988281 26833.564453125 499.3213806152344 42056.24609375 499.4310607910156 15990.376953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0F PEPMASS=498.390228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0F SCANS=3622 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001j-5900000000-487bc99161c31a5202f3 MS2_EXPLAINED_INTENSITY=0.9308 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.37651443481445 8382.8017578125 54.04712677001953 7012.4453125 55.05429458618164 14062.4072265625 56.04957962036133 78810.0 57.06996536254883 103314.9921875 60.61099624633789 7421.2529296875 62.21200942993164 6971.48388671875 62.66534423828125 6695.04833984375 66.98094940185547 7155.875 67.05432891845703 57196.0625 67.23169708251953 6439.4013671875 68.04952239990234 25964.3203125 69.06998443603516 27472.693359375 70.02881622314453 17725.861328125 71.08560943603516 83161.703125 72.04444122314453 14587.642578125 74.02367401123047 7498.4345703125 74.06010437011719 31144.5703125 75.05535888671875 109927.8515625 81.0699462890625 51464.0859375 83.06047058105469 58256.7890625 83.08562469482422 35795.99609375 84.04446411132812 1872665.25 84.04876708984375 7123.6171875 84.08086395263672 280937.0625 84.08247375488281 14272.267578125 85.02857971191406 31241.671875 85.0478744506836 8549.2548828125 85.08417510986328 16935.498046875 85.1012954711914 37050.1640625 85.39759063720703 7322.58447265625 87.05538177490234 65346.7265625 88.03942108154297 13176.986328125 91.41041564941406 6906.310546875 92.3589859008789 6311.224609375 94.69181060791016 5956.81884765625 95.0856704711914 76222.4765625 96.04449462890625 30096.3984375 97.10130310058594 25861.6640625 98.0238265991211 7387.498046875 101.07109832763672 298005.6875 101.79348754882812 6798.05126953125 102.05511474609375 142184.140625 104.1004867553711 5951.13671875 106.82157135009766 6477.3251953125 107.4443359375 6505.6552734375 109.10132598876953 29986.3515625 111.11699676513672 14764.400390625 114.05509185791016 22617.58984375 116.03475189208984 6704.52587890625 117.80300903320312 6277.14501953125 122.46080017089844 6329.20068359375 123.1171646118164 9939.8662109375 124.03952026367188 32683.86328125 129.0660400390625 54408.62109375 129.10247802734375 63293.89453125 130.05007934570312 1730992.375 130.08639526367188 31377.958984375 131.05335998535156 13741.1826171875 133.06121826171875 8140.541015625 137.1326141357422 7733.099609375 139.08673095703125 8063.11865234375 141.06607055664062 16984.5 142.05001831054688 9645.7080078125 147.0765838623047 2285657.75 147.11297607421875 16217.8603515625 152.0343780517578 29001.904296875 159.07652282714844 11843.208984375 165.99508666992188 6772.43017578125 169.06100463867188 24061.3203125 170.04498291015625 252546.875 180.30482482910156 7313.650390625 185.0924072265625 50479.09375 186.08749389648438 47499.9140625 186.0956573486328 20507.369140625 187.07159423828125 133940.03125 204.09817504882812 146148.96875 204.13417053222656 11689.9462890625 227.7775115966797 6404.43701171875 295.3001403808594 37149.89453125 312.32672119140625 48269.546875 315.8844299316406 7587.33447265625 324.3262634277344 57874.4453125 326.4208068847656 6635.78173828125 352.3214111328125 186479.640625 366.3367919921875 30707.974609375 369.3476257324219 9858.8828125 409.343505859375 14425.18359375 423.3580322265625 22743.15625 423.3948059082031 11196.5322265625 435.35833740234375 7623.13623046875 436.44818115234375 7023.28857421875 441.40655517578125 9456.818359375 442.40850830078125 30235.408203125 455.7623291015625 6987.70556640625 462.3764953613281 8214.4892578125 480.3880920410156 114712.3828125 481.3629150390625 8141.291015625 498.3619689941406 21547.80078125 498.3901062011719 20584.880859375 498.4272155761719 95188.1796875 498.4715270996094 130530.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0G PEPMASS=499.374542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0G SCANS=3733 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f8a-6900000000-bd07da0018a649c53793 MS2_EXPLAINED_INTENSITY=0.9686 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.08193588256836 11716.70703125 53.32285690307617 12325.95703125 54.10971450805664 11540.43359375 55.05431365966797 20785.8359375 56.049556732177734 183152.28125 57.06996154785156 248063.0 60.44380187988281 11665.0263671875 61.01082992553711 12602.091796875 61.298133850097656 13314.33203125 62.20527267456055 10630.2939453125 66.39997100830078 11501.861328125 66.61774444580078 12714.7744140625 67.0543212890625 93559.9765625 68.04956817626953 37809.7734375 69.06999969482422 56568.87109375 71.08563232421875 212075.046875 75.05538177490234 14116.16015625 76.03939056396484 20491.5703125 81.06999206542969 132798.84375 83.08561706542969 34153.99609375 84.04446411132812 3308929.0 84.04786682128906 15392.955078125 84.07604217529297 11881.6572265625 84.45314025878906 11082.609375 85.02850341796875 67130.84375 85.10124969482422 83567.6171875 85.45620727539062 11419.998046875 85.94367218017578 12701.48046875 94.91705322265625 12757.244140625 95.08563995361328 152268.71875 96.04446411132812 39482.796875 97.10130310058594 39383.9609375 102.05511474609375 1953186.75 104.05299377441406 29685.208984375 105.0699234008789 39761.421875 109.1012954711914 76159.7734375 111.1170425415039 16586.50390625 111.6042709350586 12459.7724609375 114.05509185791016 33709.58203125 116.57166290283203 11446.2412109375 117.75476837158203 12692.3291015625 123.11705017089844 34955.94921875 124.03947448730469 38259.8671875 130.05007934570312 1175000.625 131.03399658203125 25158.66015625 135.69573974609375 11839.0 141.06597900390625 83925.7265625 142.05020141601562 15931.400390625 142.83912658691406 12830.31640625 147.07672119140625 14850.0068359375 148.0606231689453 2789724.0 150.0584259033203 51285.1796875 159.07662963867188 57169.8828125 170.04498291015625 265525.90625 178.0537872314453 13010.8388671875 187.0716094970703 218923.984375 205.0821533203125 320199.96875 205.0880126953125 25671.11328125 210.2775421142578 12397.31640625 215.66094970703125 13547.271484375 241.9794464111328 11841.400390625 277.288818359375 26769.962890625 295.29998779296875 110631.109375 324.3264465332031 184760.03125 352.32135009765625 410293.4375 365.44891357421875 13909.3779296875 383.64935302734375 11897.568359375 396.332763671875 12493.0234375 396.3473205566406 62332.3359375 424.3426818847656 237976.515625 444.3513488769531 15282.4384765625 469.31842041015625 12305.896484375 499.4324035644531 20245.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0H PEPMASS=512.406006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C28H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)30-23(2)27(34)31-24(28(35)36)21-22-25(29)32/h23-24H,3-22H2,1-2H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=MEQZPPQTKDEHKD-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0H SCANS=3782 ADDUCT=[M+H]+ EXACTMASS=511.39852 FORMULA=C28H53N3O5 SPLASH=splash10-001j-3900000000-f04dbe02d4f635f7be91 MS2_EXPLAINED_INTENSITY=0.9548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.8287467956543 8312.123046875 56.04952621459961 85349.0703125 57.0699577331543 47655.58203125 66.56220245361328 10104.5419921875 67.0542984008789 16184.9462890625 68.23169708251953 8750.8427734375 69.0700454711914 10040.6083984375 69.15901184082031 9732.5087890625 71.08558654785156 29095.77734375 76.3633041381836 10243.849609375 81.06990814208984 17836.189453125 82.06512451171875 19969.08203125 83.06047058105469 12844.625 84.04444122314453 2717960.75 84.04769134521484 13336.041015625 84.0808334350586 132392.09375 85.02849578857422 43303.875 85.04772186279297 12553.083984375 87.05517578125 14518.1005859375 89.07098388671875 70773.9296875 89.26658630371094 9461.064453125 95.08564758300781 11254.59765625 100.3452377319336 10640.6162109375 101.07106018066406 363890.25 102.0550537109375 147889.5625 104.53601837158203 9280.1201171875 107.52941131591797 9328.0029296875 112.0396957397461 12721.8486328125 113.7837905883789 8746.5966796875 117.62369537353516 8827.90625 123.51030731201172 9474.208984375 125.77610778808594 9836.5478515625 129.1024932861328 43854.01171875 130.05001831054688 2821077.25 130.08636474609375 17029.6640625 131.05331420898438 20981.185546875 147.05979919433594 9841.734375 147.07652282714844 3914825.5 147.083740234375 21121.19140625 147.11289978027344 22271.1015625 148.07980346679688 14493.65625 166.0499725341797 19016.08984375 180.19175720214844 10644.419921875 183.07647705078125 16679.228515625 184.06076049804688 33652.99609375 200.1033172607422 20260.26953125 201.08714294433594 16865.451171875 218.11398315429688 60064.765625 249.5557098388672 11461.28125 253.61328125 10676.203125 315.0445556640625 10403.76953125 338.3419494628906 14457.57421875 349.7701416015625 10123.03125 366.336669921875 128029.625 494.39599609375 13706.9794921875 512.3778686523438 148607.515625 512.4002075195312 18350.47265625 512.4429321289062 91860.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0I PEPMASS=441.368945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0I SCANS=3749 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-001i-7900000000-9481953d5ea358e17fc8 MS2_EXPLAINED_INTENSITY=0.9609 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543212890625 50770.4765625 56.04955291748047 126320.703125 57.06996154785156 416621.0 57.249515533447266 14127.9521484375 57.57144546508789 11582.8095703125 57.93384552001953 13183.1650390625 58.065181732177734 22448.1796875 67.05432891845703 124866.25 67.48889923095703 14155.173828125 69.06993865966797 74789.3515625 69.14826965332031 11534.25 71.08562469482422 256592.984375 77.37963104248047 11437.3818359375 81.0699691772461 162220.15625 82.6115951538086 12715.2607421875 83.0604476928711 1011345.0625 83.08564758300781 79429.875 83.80643463134766 12103.46484375 84.0411148071289 22321.65625 84.0444564819336 3632953.25 84.08086395263672 157479.28125 85.02848052978516 40461.81640625 85.10124206542969 123481.78125 88.07593536376953 13774.0966796875 95.08565521240234 167740.0 97.10133361816406 81194.53125 101.06898498535156 26292.71484375 101.07108306884766 402999.8125 102.05508422851562 117555.4453125 107.38801574707031 12716.515625 109.10136413574219 87680.53125 109.7441635131836 11608.9345703125 111.11698913574219 44221.40625 111.91641998291016 12580.6201171875 114.14450073242188 12115.7314453125 114.39341735839844 13686.4248046875 115.1863784790039 12142.6572265625 123.11711883544922 32246.146484375 129.06607055664062 1536888.5 129.10244750976562 41855.76953125 130.04359436035156 18142.1328125 130.050048828125 4082957.5 130.0863037109375 15981.5634765625 137.13265991210938 40686.48828125 145.0608673095703 14665.701171875 147.0766143798828 1269293.375 151.14810180664062 12383.3837890625 171.0764923095703 20239.009765625 189.27645874023438 13839.994140625 237.03466796875 13548.81640625 252.36109924316406 12924.2666015625 268.4332275390625 12033.640625 277.28936767578125 24409.2109375 295.2999267578125 124244.53125 312.32647705078125 290464.90625 423.3581848144531 69949.671875 424.3430480957031 51470.53515625 441.3692321777344 204240.765625 441.386962890625 25001.458984375 441.404541015625 92907.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0J PEPMASS=521.406181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0J SCANS=3637 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-08mi-1900030000-27fdd2e8df4154818356 MS2_EXPLAINED_INTENSITY=0.7557 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 214293.796875 57.069969177246094 246676.3125 57.93421173095703 1396598.0 64.72687530517578 129381.9453125 68.04116821289062 121093.125 68.0495376586914 275668.875 74.01783752441406 125722.1796875 75.4455795288086 131567.171875 81.04475402832031 239128.625 82.05265045166016 366219.28125 83.05907440185547 104551.5625 83.06044006347656 4199370.0 84.18267059326172 129809.546875 85.53968811035156 124170.5390625 85.70973205566406 113170.0 88.67144775390625 178095.9375 93.04483032226562 2148234.5 94.05265808105469 152722.53125 95.05857849121094 251596.0625 95.06047821044922 4003863.75 104.78601837158203 119376.546875 110.06644439697266 164907.171875 110.07138061523438 49052360.0 110.07626342773438 123175.6875 111.05538177490234 281712.84375 122.0716323852539 125905.296875 123.72982025146484 180447.84375 136.08709716796875 1320328.0 138.06637573242188 265208.71875 148.08694458007812 370140.03125 156.07321166992188 160653.515625 156.07687377929688 43900148.0 164.08164978027344 262346.03125 165.0982666015625 143052.203125 165.78390502929688 127600.515625 166.06130981445312 567608.625 181.1084747314453 713859.9375 192.0767822265625 712994.5 209.10354614257812 1799719.25 214.0485382080078 114853.1640625 227.11415100097656 2465966.25 227.38687133789062 136542.703125 329.75146484375 134502.15625 365.35284423828125 401525.90625 376.9266662597656 150094.375 459.4058837890625 278443.53125 503.3959655761719 1687739.375 521.406494140625 32972970.0 522.41015625 381650.5 533.6343994140625 135075.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0K PEPMASS=497.431338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0K SCANS=4581 ADDUCT=[M+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-000i-9201000000-9a57edafff17831ed09f MS2_EXPLAINED_INTENSITY=0.9616 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069923400878906 90870.7578125 57.529483795166016 36096.75 69.0699462890625 218062.4375 71.08554077148438 56828.96875 72.99242401123047 34577.8671875 77.77342224121094 35955.4765625 78.87122344970703 30096.763671875 81.06998443603516 56499.8046875 83.15471649169922 34707.23828125 85.10133361816406 44346.453125 86.09648132324219 8691487.0 90.05497741699219 43914.96484375 94.11421203613281 37862.0 95.08557891845703 60628.953125 112.30180358886719 33152.92578125 114.03295135498047 34802.01171875 132.0988006591797 74938.578125 132.1020965576172 2226501.75 132.1054229736328 56829.89453125 142.83299255371094 41898.625 147.01583862304688 36337.828125 157.1336212158203 156872.96875 203.13941955566406 215911.515625 217.94906616210938 35644.87109375 227.38565063476562 47964.88671875 338.3423156738281 195114.6875 366.3370666503906 1464664.75 380.38873291015625 383408.125 408.3839416503906 459133.25 409.4090881347656 38445.21484375 492.2318115234375 36462.5078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0L PEPMASS=512.442121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0L SCANS=3457 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-01q9-8700090000-4a439d81c1f2ccea04f3 MS2_EXPLAINED_INTENSITY=0.6214 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 171632.140625 56.08146667480469 66381.2578125 56.93821716308594 903952.625 57.0699577331543 400319.625 59.057491302490234 73126.796875 67.05430603027344 255006.59375 71.08562469482422 222355.265625 77.7215576171875 66190.625 81.0699234008789 167521.375 84.07749938964844 74106.90625 84.0808334350586 16873442.0 84.83682250976562 74334.265625 85.0649185180664 67549.828125 89.02534484863281 59076.5546875 94.41446685791016 65196.6015625 95.08563232421875 130876.0625 101.10748291015625 332195.15625 111.0918960571289 186144.40625 116.12966918945312 66735.265625 116.25679016113281 60397.3125 124.96172332763672 56519.09765625 129.10244750976562 4384262.0 130.05020141601562 173984.53125 130.08193969726562 84893.140625 130.08644104003906 6013094.0 147.11297607421875 7825748.0 168.96595764160156 60308.328125 177.5269317626953 72225.6328125 183.11302185058594 97020.1484375 200.1396026611328 150038.515625 217.0821990966797 77109.5234375 218.1500244140625 573582.375 230.3583221435547 66349.96875 234.2327117919922 72055.9296875 258.82135009765625 58686.75390625 269.7679748535156 64650.33203125 349.2705993652344 63539.72265625 365.3543701171875 75840.9609375 366.3366394042969 449196.59375 378.3725891113281 70289.8828125 426.1659851074219 69112.546875 441.4063415527344 238160.3125 482.5873107910156 65871.5546875 485.1048889160156 61640.52734375 494.43231201171875 219014.828125 512.3788452148438 161064.328125 512.442626953125 21377500.0 513.37109375 123456.1484375 513.4456787109375 230190.453125 530.85595703125 65638.921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0M PEPMASS=512.442444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0M SCANS=3531 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-003r-9700230000-829c6e051412c3e5c4dc MS2_EXPLAINED_INTENSITY=0.81 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 248809.40625 56.938201904296875 214612.296875 57.069908142089844 121458.5859375 58.08808135986328 25697.40625 58.9377555847168 26554.220703125 60.77273941040039 27526.28125 64.37614440917969 24594.736328125 67.05428314208984 162312.828125 69.06993865966797 132462.859375 70.0652084350586 57425.03515625 71.08558654785156 108509.5546875 79.010986328125 28993.27734375 79.66239166259766 28013.44140625 81.06983947753906 51705.27734375 83.0855941772461 48809.421875 84.0444107055664 66184.15625 84.07740783691406 40552.4921875 84.08079528808594 11273343.0 84.08378601074219 53896.4375 84.08419799804688 28916.572265625 85.06478881835938 42318.83984375 85.08425903320312 45307.1328125 85.10121154785156 55890.29296875 92.95404815673828 25486.62890625 95.08562469482422 76247.1796875 98.4705581665039 29900.3671875 98.92540740966797 34590.55859375 101.10740661621094 247645.0 111.0918197631836 148052.78125 112.07585906982422 161336.171875 124.4055404663086 25579.666015625 129.0961456298828 36924.3046875 129.09701538085938 46398.81640625 129.1023712158203 8069575.0 129.1087646484375 29232.900390625 130.08639526367188 677932.625 146.49642944335938 27987.9765625 147.1129150390625 830672.25 147.27256774902344 27633.052734375 155.11813354492188 71539.34375 159.43287658691406 30482.13671875 172.99652099609375 36309.0234375 176.48382568359375 31551.66015625 200.13926696777344 44896.35546875 201.12344360351562 61073.88671875 217.08128356933594 33931.01171875 218.15003967285156 316111.46875 242.007080078125 31252.78515625 242.9099578857422 29276.7109375 269.8064880371094 27800.021484375 287.99017333984375 32353.1796875 324.2754821777344 25639.91796875 359.043212890625 28213.1953125 366.3369445800781 57425.54296875 378.37347412109375 33441.48828125 405.3842468261719 372522.875 423.3947448730469 2297729.75 441.4051818847656 196025.8125 494.4319763183594 188421.15625 495.4165344238281 62883.16796875 512.3775634765625 271622.875 512.4425048828125 4735071.5 512.4683837890625 53139.75 513.3721313476562 79721.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0N PEPMASS=515.387756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0N SCANS=2002 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0udi-3902000000-8b1f90f03c7d688291e0 MS2_EXPLAINED_INTENSITY=0.955 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424118041992 3526.375 55.20130157470703 3068.51904296875 56.049537658691406 74003.03125 57.0699462890625 17524.087890625 61.01071548461914 56928.84765625 67.05426025390625 3535.880126953125 67.3381118774414 2953.212646484375 70.06520080566406 8094.94091796875 71.08556365966797 11074.1787109375 72.34840393066406 2791.86474609375 72.66485595703125 3087.448974609375 74.023681640625 3192.1220703125 74.06007385253906 6658.86181640625 74.6063232421875 2968.188720703125 76.01217651367188 2748.271484375 76.02152252197266 3108.887451171875 76.9791030883789 2735.4306640625 81.06993103027344 4501.22900390625 82.06523132324219 4127.65283203125 83.08570098876953 3435.591552734375 84.04447174072266 44638.41796875 84.08080291748047 6169.8623046875 85.10115814208984 6744.1923828125 86.5032958984375 2934.369873046875 87.02631378173828 10700.9619140625 87.05538177490234 5185.08544921875 87.74620056152344 2840.62841796875 89.0598373413086 10486.48828125 94.75980377197266 3064.85693359375 95.08562469482422 8027.98486328125 100.82571411132812 2850.138916015625 102.05513000488281 41008.46484375 104.05296325683594 116698.4375 116.07068634033203 3709.7890625 123.54736328125 2769.881591796875 127.08679962158203 8359.970703125 129.1024169921875 4958.244140625 130.0500030517578 13185.4375 133.03195190429688 90759.2578125 133.0860137939453 4477.8125 148.06065368652344 11475.181640625 150.05848693847656 460208.84375 154.735107421875 3015.62890625 175.97027587890625 3568.774658203125 177.112548828125 3215.201904296875 180.3629608154297 3082.314697265625 188.67271423339844 2913.919677734375 221.09573364257812 12218.3369140625 282.2793273925781 28156.501953125 310.2744445800781 215262.390625 310.28643798828125 5478.79833984375 368.2801513671875 5545.09716796875 377.6676940917969 3023.184326171875 411.32208251953125 19866.08203125 459.3246154785156 3821.134033203125 515.3988037109375 4758.552734375 516.3583984375 11704.3671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0O PEPMASS=515.387939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0O SCANS=3721 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0udi-2901000000-f605bfdd3d82f26a51d4 MS2_EXPLAINED_INTENSITY=0.9867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 24095.51953125 56.049560546875 1869491.125 57.03349304199219 21257.580078125 57.06997299194336 250603.4375 57.588096618652344 14960.8310546875 60.04445266723633 24889.298828125 61.0107307434082 1517387.875 61.644588470458984 15646.8701171875 67.05433654785156 71304.9375 67.6776123046875 18908.48828125 67.90946197509766 19227.576171875 69.06999969482422 44782.90625 70.06522369384766 18514.296875 71.08561706542969 182550.3125 74.02375030517578 131407.265625 74.06011199951172 142513.125 74.99002838134766 18378.34375 75.02635192871094 17139.96484375 81.06998443603516 56034.52734375 82.06520080566406 214273.75 83.08560180664062 38801.45703125 84.04449462890625 92505.921875 85.02850341796875 70201.4921875 85.10125732421875 61341.5859375 87.02639770507812 278863.375 88.03937530517578 34259.69140625 89.04207611083984 19724.93359375 95.08564758300781 106485.53125 97.10140228271484 40193.2734375 102.05509948730469 618350.1875 104.05300903320312 3400051.75 105.00048065185547 14541.181640625 105.03706359863281 36237.58203125 109.1014175415039 26579.712890625 112.03070068359375 18276.740234375 112.12775421142578 16901.38671875 112.60029602050781 15517.3212890625 113.73560333251953 16266.19140625 119.19705200195312 17248.5859375 121.81892395019531 15201.220703125 127.08679962158203 454574.0 130.0500946044922 61463.6171875 133.031982421875 2917064.25 141.01060485839844 15418.4052734375 145.2549285888672 16362.4697265625 149.881103515625 16970.4765625 150.0084686279297 19370.42578125 150.0504150390625 59679.23046875 150.05177307128906 32917.23046875 150.05841064453125 10444551.0 150.06898498535156 23055.361328125 151.0619659423828 50206.34375 167.95713806152344 16766.130859375 173.0923614501953 47231.7109375 173.1464385986328 15825.9453125 175.09031677246094 147871.359375 179.23533630371094 16556.470703125 203.0852508544922 47705.88671875 221.0957489013672 417207.125 267.97308349609375 15775.2763671875 276.7256774902344 15117.8642578125 280.1492004394531 16371.9990234375 295.2993469238281 27079.44921875 332.6309509277344 15916.486328125 332.6886901855469 16876.45703125 338.34210205078125 451531.28125 366.33709716796875 2692721.25 367.3402099609375 29502.294921875 380.27789306640625 17932.291015625 390.5876770019531 17881.58203125 404.2570495605469 15290.853515625 408.43218994140625 17727.3828125 411.55279541015625 20228.921875 497.35595703125 20068.00390625 497.3774719238281 25912.7265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0P PEPMASS=531.415205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0P SCANS=4512 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-00e9-1900160000-6859cc7526d90a4559cc MS2_EXPLAINED_INTENSITY=0.5976 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.04611587524414 211644.96875 60.19783020019531 19269.109375 60.327415466308594 20751.75 61.29416275024414 17882.205078125 70.06519317626953 172689.453125 71.08561706542969 30994.890625 81.06995391845703 24090.73828125 82.52400207519531 20730.9140625 86.09654235839844 41090.34375 87.45257568359375 22565.12109375 90.05504608154297 47187.4609375 91.0544204711914 37001.54296875 92.0745620727539 20856.2734375 93.06999969482422 111944.828125 95.0492172241211 36105.859375 95.0855941772461 41618.109375 97.37748718261719 20019.146484375 103.05436706542969 417465.25 111.09931182861328 21529.30859375 120.07542419433594 23131.4140625 120.07615661621094 38376.00390625 120.08094787597656 6575143.5 121.08428955078125 55995.6015625 138.05276489257812 29069.66015625 141.33522033691406 20158.16796875 147.00294494628906 20049.736328125 166.08648681640625 82160.890625 177.283447265625 18927.4453125 191.3748321533203 17831.8046875 191.97084045410156 19555.505859375 223.37094116210938 19507.162109375 237.12342834472656 49586.59375 255.95257568359375 19849.005859375 355.76666259765625 19275.337890625 382.1988830566406 22038.3671875 385.18804931640625 19865.576171875 414.37353515625 316572.5625 432.34503173828125 216397.703125 442.3683776855469 241324.953125 473.6700744628906 20151.1015625 499.4560241699219 21091.099609375 505.4077453613281 21128.294921875 531.4136962890625 4958542.5 532.4175415039062 50320.72265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0Q PEPMASS=531.41571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0Q SCANS=4438 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-00xr-0901000000-a17e8eb3fd9a1098d976 MS2_EXPLAINED_INTENSITY=0.8971 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06995391845703 32888.48046875 57.446449279785156 8524.25 57.65651321411133 8186.00146484375 59.0461540222168 14995.23828125 59.318668365478516 9379.0361328125 61.68070602416992 8893.1396484375 62.51791000366211 10236.685546875 67.05426788330078 12791.46875 68.04570007324219 8472.861328125 69.06996154785156 14126.94921875 71.0856704711914 29553.681640625 71.13101959228516 8304.748046875 74.20165252685547 9418.84765625 74.25019836425781 10887.3623046875 79.05432891845703 9913.0986328125 82.6308822631836 10167.2392578125 86.09639739990234 10972.3876953125 89.05721282958984 9979.201171875 91.0543212890625 18041.451171875 93.07002258300781 35032.03125 95.08560943603516 25056.248046875 103.05441284179688 142220.28125 106.7754135131836 9064.548828125 107.04942321777344 30331.64453125 114.70633697509766 9436.466796875 118.92386627197266 9574.1787109375 120.08097839355469 2277281.25 121.14613342285156 8959.05859375 131.0493621826172 52499.69921875 133.77105712890625 11111.16796875 146.0967559814453 15824.7861328125 149.05990600585938 14580.8779296875 159.0871124267578 10653.6884765625 166.08645629882812 1734869.5 167.0172882080078 9659.388671875 169.4998321533203 10297.3955078125 173.3345489501953 8859.0302734375 187.1055145263672 9347.3388671875 187.15257263183594 8376.5712890625 191.11802673339844 21616.490234375 195.69192504882812 10245.4375 210.40806579589844 10056.0205078125 230.9668731689453 9030.7421875 237.12387084960938 49826.1015625 291.81744384765625 9190.494140625 338.3421325683594 87708.8828125 366.3370666503906 531186.0625 367.33941650390625 15441.1630859375 375.5654296875 9174.3134765625 406.9154968261719 9803.013671875 422.7973327636719 9014.0556640625 441.4669494628906 8812.224609375 531.3884887695312 12296.1806640625 531.4136962890625 281775.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0R PEPMASS=481.399998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0R SCANS=4236 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-f9ed8c46d7e21957a9cf MS2_EXPLAINED_INTENSITY=0.9373 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.39310073852539 96471.15625 57.06997299194336 139262.71875 58.91755294799805 79844.828125 59.008155822753906 104221.328125 62.587955474853516 93251.0859375 67.89395904541016 88375.53125 70.06159210205078 91734.6796875 70.06243896484375 121750.9453125 70.06278228759766 160065.953125 70.06517791748047 47886312.0 70.06746673583984 181057.0 70.06802368164062 123423.6796875 71.06864166259766 111713.4375 71.08555603027344 123762.921875 73.64974212646484 89224.15625 77.06792449951172 91302.234375 78.15870666503906 90500.8984375 79.48233795166016 83666.28125 80.12361907958984 92118.1484375 84.19645690917969 88385.640625 85.58170318603516 86947.484375 86.67499542236328 90175.9375 104.074951171875 86145.859375 116.01567077636719 107955.140625 118.77306365966797 97669.7734375 120.61260223388672 102016.09375 135.52352905273438 94394.0859375 141.10256958007812 93396.078125 142.6132049560547 101161.234375 152.33001708984375 99400.140625 153.32760620117188 100995.484375 158.13699340820312 86702.3046875 178.21221923828125 84456.59375 181.91712951660156 92851.84375 182.6849822998047 90965.828125 187.1079559326172 1404819.0 187.99954223632812 103460.8984375 188.76596069335938 100090.4140625 200.14370727539062 111689.6953125 219.42176818847656 130294.7109375 234.5008544921875 101735.34375 258.328125 120300.609375 351.0004577636719 104356.8828125 364.3578186035156 6160453.5 392.3528747558594 4103286.0 412.3069763183594 98456.484375 481.4005126953125 265182.28125 488.8660888671875 100176.7265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0S PEPMASS=481.400061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0S SCANS=4354 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-152057724b6d60dbc707 MS2_EXPLAINED_INTENSITY=0.9528 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069950103759766 31475.93359375 59.46293640136719 7674.21435546875 67.95398712158203 7655.00390625 68.04957580566406 19489.4375 70.0623779296875 11914.3564453125 70.06513977050781 4951289.5 70.0681381225586 9796.6884765625 70.06840515136719 10794.734375 71.06854248046875 17642.52734375 71.08556365966797 16719.537109375 71.46581268310547 8255.619140625 79.50955200195312 7259.00341796875 83.26498413085938 7916.841796875 87.30912780761719 8184.177734375 91.36473083496094 7661.578125 95.08562469482422 15718.6923828125 96.1116943359375 7479.5625 106.40505981445312 7536.52001953125 109.42903137207031 7531.20263671875 109.8051986694336 8261.5947265625 118.72985076904297 8254.5625 128.98753356933594 7905.52490234375 129.5373077392578 7670.640625 132.0808563232422 15839.6083984375 132.2239990234375 8702.9384765625 133.6650390625 8148.166015625 156.9131622314453 8051.42919921875 159.09185791015625 20842.650390625 170.05995178222656 13610.193359375 173.9698486328125 8863.529296875 187.08668518066406 13190.4228515625 187.10791015625 120364.59375 221.1938018798828 8908.318359375 227.38681030273438 9046.1103515625 230.05319213867188 7738.55322265625 266.4598693847656 8248.87109375 294.6054382324219 7882.9296875 324.6136474609375 7929.24560546875 364.35772705078125 509179.3125 365.0013427734375 7677.541015625 392.3526916503906 326463.0625 481.3453674316406 8350.755859375 481.4007873535156 48905.58984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0T PEPMASS=498.426563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0T SCANS=2456 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9703200000-e2b3626b26cefcc7677f MS2_EXPLAINED_INTENSITY=0.8739 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.5139274597168 11584.0361328125 55.0543327331543 17728.9453125 55.38087463378906 72491.7734375 56.049503326416016 89844.4765625 57.0699577331543 75735.2578125 59.146697998046875 12807.4072265625 59.18996047973633 11622.37890625 63.32343292236328 13006.2431640625 67.05428314208984 54645.39453125 69.0699462890625 70798.5546875 70.06513214111328 36990.83203125 71.08560180664062 50905.5625 75.37653350830078 12568.119140625 81.06995391845703 29674.38671875 84.04419708251953 16321.4443359375 84.08078002929688 5164807.0 84.08412170410156 17118.291015625 84.92395782470703 12882.0478515625 85.06477355957031 24965.333984375 85.08414459228516 24648.9296875 86.09648132324219 182466.671875 90.3520278930664 12543.3369140625 95.08558654785156 55459.57421875 95.2052993774414 14271.1318359375 96.39318084716797 10983.0625 99.33901977539062 12458.69921875 101.10738372802734 101566.1171875 102.09162902832031 18850.00390625 105.06974792480469 19251.2265625 109.10130310058594 19501.904296875 111.091796875 71886.5859375 112.07574462890625 106186.109375 128.72337341308594 13495.9580078125 129.09625244140625 17119.998046875 129.1023406982422 4373359.0 129.1086883544922 18235.75 130.08631896972656 70787.2890625 130.1058349609375 29296.00390625 132.1020965576172 36091.81640625 147.11294555664062 61925.12890625 171.4391326904297 13616.9033203125 178.5971221923828 12011.744140625 180.05357360839844 12772.984375 185.79977416992188 13577.1787109375 197.1648406982422 21188.876953125 224.1757354736328 12784.208984375 236.3633270263672 13820.9794921875 243.17068481445312 21846.935546875 256.2633056640625 28910.251953125 260.19683837890625 90298.2421875 263.2904052734375 12313.560546875 290.0533447265625 13378.9404296875 309.5611877441406 11465.7333984375 331.4519958496094 16211.7109375 349.3216247558594 237849.96875 367.33209228515625 1606461.625 384.1380615234375 12392.45703125 385.3428039550781 171120.640625 391.3314208984375 13511.6865234375 421.81304931640625 12699.689453125 428.30792236328125 12847.34375 452.421630859375 14682.6572265625 462.4063720703125 24927.06640625 480.41571044921875 96634.125 481.400146484375 34885.5390625 498.4268493652344 1463016.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0U PEPMASS=498.426496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0U SCANS=2381 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9601200000-b6795492de935c2e7c85 MS2_EXPLAINED_INTENSITY=0.8454 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.38090133666992 89686.9609375 56.04955291748047 63887.984375 57.069908142089844 52772.9609375 61.96083450317383 13738.89453125 64.40528869628906 13367.0537109375 66.30422973632812 11793.69140625 67.05435180664062 77217.875 69.0699462890625 176490.765625 70.06517791748047 92976.1796875 71.0855941772461 45724.83203125 73.22530364990234 10848.7822265625 73.6483154296875 12894.8896484375 74.85079956054688 11914.744140625 75.9264907836914 10834.623046875 77.51458740234375 10893.9189453125 80.17314147949219 10658.9541015625 81.0499038696289 13701.19140625 81.06996154785156 29626.884765625 82.06521606445312 15932.57421875 84.07780456542969 18862.11328125 84.08079528808594 5056892.0 84.0837631225586 19883.458984375 84.08416748046875 10502.859375 85.06491088867188 18059.166015625 85.08428192138672 18631.271484375 86.09649658203125 1303039.625 88.27506256103516 12592.5419921875 93.67718505859375 12431.978515625 95.08563232421875 23028.2734375 100.10340881347656 12244.95703125 101.1074447631836 111089.6640625 105.0700912475586 19253.052734375 107.15442657470703 11800.6904296875 109.10134887695312 16618.609375 111.09185791015625 75400.15625 112.07585144042969 60276.57421875 119.42303466796875 11771.2470703125 122.55520629882812 12530.9580078125 129.0961456298828 15369.7265625 129.0970001220703 15577.3056640625 129.10238647460938 3663355.25 130.08645629882812 372760.125 132.10226440429688 17174.951171875 132.5228271484375 12516.4052734375 143.74339294433594 12249.2822265625 144.0750274658203 12522.0029296875 145.17529296875 12085.6103515625 147.11294555664062 616187.5625 163.05050659179688 11039.9091796875 185.04466247558594 13094.611328125 192.54681396484375 12710.435546875 194.8649444580078 11996.923828125 197.16514587402344 33900.6953125 201.09979248046875 13229.15625 254.81434631347656 12721.470703125 256.26409912109375 21670.28125 260.1976013183594 59643.73828125 266.21881103515625 12009.349609375 313.0365905761719 11901.09765625 322.3110046386719 15776.9228515625 324.32647705078125 53262.26953125 333.0351257324219 12651.0244140625 349.3216552734375 168490.140625 352.13262939453125 10815.962890625 352.3211975097656 26557.8671875 358.6124267578125 13031.58984375 367.32049560546875 10711.65625 367.3321838378906 1123532.0 385.3425598144531 136992.640625 452.4204406738281 24830.50390625 462.4059753417969 21983.693359375 480.41680908203125 77068.0703125 481.4005126953125 40910.171875 493.6007080078125 12480.8984375 498.4032287597656 105084.3984375 498.4267883300781 1891477.875 499.4295654296875 19761.6328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0V PEPMASS=498.426677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0V SCANS=3301 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9700500000-1eb1345d76f705bd99c9 MS2_EXPLAINED_INTENSITY=0.8253 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.16839599609375 38385.3828125 55.0543212890625 67227.5703125 55.38087844848633 256566.015625 55.73450469970703 41449.8515625 56.04954528808594 246132.0 57.06998062133789 212294.390625 62.3545036315918 39765.06640625 67.05422973632812 233746.84375 69.06991577148438 166270.46875 70.06522369384766 86869.1484375 71.08556365966797 140606.34375 81.0699234008789 70774.46875 83.08553314208984 36655.96484375 84.0775375366211 39260.3984375 84.07783508300781 64148.515625 84.08080291748047 14552404.0 84.0839614868164 46439.359375 85.03968811035156 36520.60546875 85.06488800048828 38493.15234375 85.10131072998047 41200.671875 90.94756317138672 32918.66796875 92.95933532714844 39938.48828125 94.48528289794922 34255.29296875 95.0855484008789 64435.00390625 101.10746765136719 298835.875 101.29039764404297 33367.546875 107.02252960205078 38620.92578125 107.85102081298828 36524.90234375 110.08061981201172 34780.2421875 111.09180450439453 243561.15625 112.07581329345703 287785.96875 113.71172332763672 35774.2578125 129.10238647460938 11928855.0 129.10858154296875 45422.89453125 130.08644104003906 52780.3671875 142.89163208007812 36366.078125 146.2073211669922 37964.640625 153.11459350585938 36621.9921875 162.9693145751953 33953.88671875 164.1692352294922 34143.44921875 171.6233673095703 34702.6484375 182.96559143066406 39684.9296875 184.75506591796875 42080.36328125 187.10789489746094 179565.8125 188.00833129882812 37917.56640625 193.28762817382812 39925.3359375 204.13449096679688 354209.28125 213.99618530273438 38363.58203125 228.55255126953125 37087.8046875 243.4376678466797 45342.12890625 251.85202026367188 43041.82421875 263.9581604003906 38551.98046875 264.777587890625 36224.828125 272.8130798339844 36526.484375 288.989501953125 34629.45703125 301.4034423828125 35703.15625 315.4119567871094 34061.73828125 344.3426818847656 34214.9609375 357.1279602050781 33567.14453125 366.88665771484375 34662.91796875 378.373291015625 57556.953125 405.38421630859375 594282.125 408.13189697265625 37134.05859375 423.3758544921875 65085.4140625 423.3948669433594 2996883.5 423.41412353515625 67092.0 426.2261047363281 37599.89453125 441.4054260253906 73537.9453125 446.5238342285156 35932.56640625 464.521728515625 35592.9140625 469.19512939453125 34940.109375 480.4161376953125 298999.1875 481.4004211425781 164949.8125 498.42694091796875 5375820.5 499.43048095703125 84700.8203125 499.7168273925781 37148.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0W PEPMASS=498.426637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0W SCANS=3401 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-001j-9600700000-0ba5f95e1fb3ca7754d6 MS2_EXPLAINED_INTENSITY=0.6637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054351806640625 67365.3125 55.342857360839844 43485.94921875 55.38092041015625 628702.8125 56.04952621459961 222246.953125 57.069969177246094 610252.125 57.264156341552734 45198.75 67.05430603027344 309141.5625 69.06995391845703 140431.515625 71.08560943603516 390932.53125 71.15972900390625 49366.23046875 75.05525207519531 52736.328125 75.36779022216797 60542.65234375 81.0699691772461 272716.25 81.16674041748047 51802.43359375 82.06525421142578 51584.0390625 83.08563232421875 170344.328125 84.07650756835938 45609.35546875 84.07766723632812 48526.546875 84.08084106445312 14636078.0 85.06490325927734 171933.609375 85.10124206542969 198162.609375 90.98636627197266 44781.0 92.55079650878906 42945.28125 95.08560943603516 368912.4375 97.10131072998047 85795.8515625 100.18933868408203 44424.64453125 100.90658569335938 39517.3671875 101.1074447631836 373392.8125 102.0914306640625 108004.890625 105.45377349853516 42838.90234375 107.67073822021484 43232.0546875 109.10132598876953 109781.8671875 111.09156036376953 96394.5859375 111.1171646118164 51041.34765625 112.0758285522461 107953.46875 114.74014282226562 41623.4609375 127.08682250976562 45995.7265625 129.0980224609375 58158.81640625 129.0987091064453 45774.3984375 129.10244750976562 4610928.0 130.0864715576172 4102273.75 130.08982849121094 91678.8203125 134.44595336914062 38066.65625 139.0867919921875 116294.234375 139.12109375 49862.9375 141.1023712158203 301942.8125 147.11302185058594 2688696.0 168.7803497314453 45520.1015625 169.0973663330078 150610.078125 186.12391662597656 190661.0 187.1078643798828 250740.0625 204.1345672607422 751931.375 244.21861267089844 49472.72265625 252.22024536132812 39091.2421875 270.7701721191406 44048.71875 277.3295593261719 51624.45703125 279.83319091796875 41785.84765625 296.34954833984375 41786.5703125 305.3385009765625 43821.1328125 344.5564270019531 46195.08984375 372.91943359375 45627.74609375 378.3735656738281 63570.86328125 395.5370788574219 49911.53125 398.2648010253906 43906.046875 405.3838195800781 90178.4921875 423.3940734863281 65795.015625 436.6437683105469 50650.16015625 441.4051208496094 74108.0859375 480.41668701171875 122371.7265625 498.4270324707031 14149142.0 499.4306335449219 164311.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0X PEPMASS=471.379245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0X SCANS=3852 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zfr-7901700000-ca554b4e579d93c51868 MS2_EXPLAINED_INTENSITY=0.9576 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37440872192383 139983.796875 52.07235336303711 18798.48046875 55.054325103759766 29819.46484375 56.049530029296875 368424.96875 57.03348922729492 26340.13671875 57.06991195678711 256273.78125 58.065155029296875 65276.8203125 59.787349700927734 17823.765625 60.0444450378418 354407.0 61.06364440917969 14896.4267578125 67.05427551269531 79938.390625 69.04476928710938 78395.296875 69.06979370117188 28799.25390625 70.02877807617188 38656.0625 70.0651626586914 38744.5390625 71.0855712890625 134585.140625 73.80506134033203 17329.626953125 74.06007385253906 722900.5 75.04408264160156 24766.814453125 81.06988525390625 75287.53125 83.08552551269531 44004.3515625 84.04280090332031 22343.46875 84.04441833496094 393166.40625 85.10118865966797 54595.0859375 86.06008911132812 34004.84765625 88.03932189941406 23026.263671875 90.05500793457031 43821.43359375 95.0855712890625 74448.6640625 96.04444885253906 56310.1875 97.10121154785156 14522.2939453125 98.0601577758789 43320.7265625 102.05501556396484 368054.8125 109.10136413574219 38262.9453125 113.07099151611328 57615.8125 113.27296447753906 15834.638671875 114.05496978759766 23852.73828125 116.03436279296875 189319.46875 120.06565856933594 653679.8125 124.33596801757812 13966.4833984375 124.86189270019531 15807.3955078125 127.68638610839844 15647.2783203125 127.91616821289062 13809.5341796875 128.66946411132812 14839.3974609375 130.05001831054688 649103.3125 131.08155822753906 30123.482421875 134.36593627929688 14184.9111328125 135.62770080566406 15275.09375 147.07850646972656 15718.322265625 159.0703887939453 20922.833984375 159.07650756835938 1683519.875 159.64749145507812 14764.453125 177.08714294433594 53076.2890625 204.08767700195312 16460.015625 295.29974365234375 21818.48828125 318.3850402832031 15360.6455078125 324.32623291015625 47746.4609375 328.33087158203125 15635.521484375 336.32586669921875 28506.642578125 350.3416442871094 45300.921875 352.3211364746094 132801.8125 352.4303894042969 16036.6865234375 354.3374938964844 25253.107421875 366.3370056152344 21190.873046875 368.35321044921875 23234.287109375 382.3323974609375 62697.16015625 396.3474426269531 22302.546875 434.6617736816406 16808.03515625 435.3582458496094 58111.6171875 453.3688659667969 3189266.0 454.3722839355469 23141.884765625 465.3064880371094 18252.6796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0Y PEPMASS=471.379261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0Y SCANS=3903 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9102100000-6b1723cd83b76afa5d6c MS2_EXPLAINED_INTENSITY=0.9479 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.181331634521484 14344.025390625 50.37443923950195 42041.55078125 51.111236572265625 14135.0244140625 55.054325103759766 25419.0546875 56.04954147338867 539074.5625 57.0335807800293 85328.8828125 57.0699462890625 181281.4375 58.0651969909668 40759.69140625 58.48649597167969 15262.8095703125 60.04445266723633 37228.3828125 67.05430603027344 37929.8125 68.17881774902344 14414.615234375 69.06988525390625 16957.203125 70.06514739990234 32969.2578125 71.08560943603516 123624.265625 72.56202697753906 14338.705078125 74.0600814819336 3941931.0 74.06266021728516 22143.611328125 75.0440902709961 42871.9453125 76.03939819335938 21726.724609375 76.66992950439453 13213.8984375 81.07002258300781 68066.703125 83.0855712890625 41998.046875 84.04444122314453 145635.6875 84.81282043457031 13820.439453125 85.07611846923828 15346.5029296875 85.10122680664062 47358.51171875 93.50933074951172 14007.416015625 95.08560943603516 80017.0 95.40906524658203 13421.005859375 98.38516235351562 13862.556640625 100.05964660644531 14800.060546875 101.15095520019531 15136.20703125 102.05504608154297 51894.4296875 106.14622497558594 12273.8896484375 107.14485931396484 11615.173828125 109.10131072998047 31860.486328125 113.07113647460938 19840.08203125 116.03426361083984 21007.634765625 120.06566619873047 55149.1328125 123.11705780029297 19052.84765625 127.32422637939453 13031.3583984375 129.06053161621094 13964.9580078125 130.05006408691406 93083.296875 131.08169555664062 18812.93359375 159.07656860351562 299087.0 161.566650390625 15730.6845703125 163.27243041992188 14362.236328125 165.35227966308594 14140.1591796875 176.0394287109375 12561.2744140625 177.08706665039062 130033.90625 188.89295959472656 11648.0185546875 195.37310791015625 12543.078125 197.70785522460938 12657.46875 268.338623046875 12976.7333984375 295.29913330078125 18711.830078125 324.3255920410156 15039.6123046875 350.3419189453125 39489.51953125 352.3207092285156 66790.1328125 368.3526611328125 779820.4375 378.33685302734375 113821.3984375 396.3305358886719 22261.912109375 396.3475646972656 627457.125 411.82391357421875 15732.3125 416.4014587402344 15773.9580078125 453.33917236328125 17019.6015625 453.369140625 752976.625 454.3730163574219 22331.234375 483.716552734375 15483.8017578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW0Z PEPMASS=471.379446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW0Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW0Z SCANS=3803 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zgi-4900600000-63534c6c5c6bc165964f MS2_EXPLAINED_INTENSITY=0.9496 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37445068359375 170815.84375 54.09689712524414 17174.70703125 55.05433654785156 33351.5703125 56.049522399902344 388269.5 57.03353500366211 19892.828125 57.06992721557617 210259.65625 58.0919303894043 14974.0390625 60.04441452026367 45168.16015625 67.05431365966797 37936.91796875 68.049560546875 31414.23046875 68.40243530273438 20756.61328125 69.04478454589844 132510.640625 69.06998443603516 42188.6015625 69.32376098632812 17807.94140625 71.08555603027344 124347.3671875 73.42131042480469 16689.09375 74.06008911132812 343079.5625 81.06996154785156 59622.95703125 81.99811553955078 15125.3740234375 83.08560180664062 32629.67578125 84.04443359375 726328.25 84.04610443115234 18162.34765625 85.10125732421875 53319.0625 86.06009674072266 62846.19921875 95.08555603027344 80208.2578125 96.04454040527344 38937.47265625 97.03974914550781 20448.09375 98.06014251708984 42967.83203125 102.05504608154297 412170.78125 109.10140991210938 23501.27734375 112.03934478759766 30297.22265625 113.07099914550781 75116.125 113.88915252685547 15596.53515625 114.05506134033203 43782.796875 117.50807189941406 17414.953125 118.27069854736328 16387.533203125 120.06559753417969 196700.203125 130.05003356933594 1409051.5 131.08168029785156 28007.669921875 132.07827758789062 17133.380859375 133.15304565429688 16977.314453125 135.85067749023438 18641.71875 143.0577850341797 50812.0078125 159.07652282714844 2870052.0 165.50009155273438 17364.015625 173.14932250976562 18556.734375 199.24497985839844 17009.0 221.46334838867188 15788.7255859375 232.96463012695312 20336.068359375 235.2616424560547 16530.76953125 278.3914489746094 15301.5224609375 317.76068115234375 17697.97265625 324.32525634765625 22644.466796875 352.3206481933594 27097.779296875 435.3588562011719 89434.5078125 436.664794921875 19188.728515625 444.9874267578125 19557.71484375 451.58349609375 18173.419921875 453.3274230957031 21761.8515625 453.3689270019531 3806804.5 453.4107666015625 28118.578125 454.37310791015625 82460.0390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW10 PEPMASS=471.379536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW10 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW10 SCANS=3754 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-6101900000-a636c0ef5dbc26d36f9d MS2_EXPLAINED_INTENSITY=0.9429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374420166015625 62265.95703125 54.545387268066406 4798.634765625 55.05426788330078 16107.0087890625 56.04961013793945 11167.841796875 57.0699462890625 36387.51953125 58.052642822265625 9054.21484375 58.405784606933594 4262.20068359375 60.044471740722656 445442.1875 62.95533752441406 4849.16943359375 64.78023529052734 4403.453125 65.19330596923828 4386.4658203125 67.05425262451172 17843.509765625 68.04955291748047 58637.10546875 69.0699691772461 15668.6943359375 70.0288314819336 26178.908203125 70.0652084350586 11920.0390625 71.08557891845703 23299.990234375 71.66069030761719 4652.46142578125 72.04446411132812 14239.2802734375 72.43814086914062 5891.55517578125 74.06010437011719 9296.3876953125 77.00769805908203 5188.80078125 78.70120239257812 4693.69873046875 81.0699234008789 28905.1875 83.0855712890625 16551.35546875 84.08087921142578 30266.626953125 84.7255859375 4289.283203125 85.07615661621094 23368.8125 85.10115814208984 9272.5966796875 87.05538177490234 6903.46728515625 88.03935241699219 40897.8046875 90.05502319335938 45228.84375 95.0855712890625 29878.1171875 98.0965576171875 39111.72265625 102.05500793457031 9077.9765625 108.0402603149414 5343.4541015625 109.101318359375 7478.75341796875 112.1121597290039 6079.06884765625 113.07105255126953 16115.619140625 114.05510711669922 44080.9140625 130.05015563964844 5666.71728515625 130.17588806152344 4548.994140625 131.0816192626953 25635.529296875 142.05003356933594 9187.052734375 153.34849548339844 5376.982421875 159.0765380859375 21435.615234375 177.087158203125 22245.779296875 184.60617065429688 4889.8115234375 219.2894287109375 4910.375 246.70803833007812 5195.45166015625 298.25299072265625 4673.4912109375 308.3316650390625 32673.78515625 320.06103515625 4830.18701171875 336.3265380859375 152692.96875 347.0484619140625 6444.66162109375 352.3212890625 48383.4765625 354.33721923828125 9602.8173828125 366.3373718261719 19684.12109375 382.3316650390625 32645.556640625 407.3638000488281 20196.294921875 423.3589782714844 5909.2431640625 451.2664489746094 5347.1201171875 453.3690185546875 1441333.75 454.3717956542969 21982.408203125 471.419189453125 8945.64453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW11 PEPMASS=453.368658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW11 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW11 SCANS=3857 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zfr-6600900000-fc97259391926035db72 MS2_EXPLAINED_INTENSITY=0.5748 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37443161010742 390254.5 50.662437438964844 21021.74609375 52.68284225463867 17389.162109375 52.86200714111328 18523.67578125 53.73320388793945 20255.6875 55.05430221557617 118142.0390625 56.04954528808594 1142953.125 57.03356170654297 193928.78125 57.0699462890625 644224.1875 58.06520462036133 706778.875 59.049251556396484 21732.568359375 64.25263214111328 21045.802734375 67.0543212890625 181128.015625 68.0495376586914 64185.9921875 69.04479217529297 166557.609375 69.06993103027344 115220.421875 70.02877807617188 34042.33984375 70.0652084350586 202525.84375 71.08558654785156 330850.875 72.06831359863281 34344.6015625 74.02371215820312 46220.09375 74.0600814819336 210253.953125 75.04410552978516 104125.4296875 75.57589721679688 18741.07421875 76.03934478759766 148419.390625 78.73828887939453 17454.982421875 79.05426788330078 38891.49609375 81.0699234008789 175717.5 82.06524658203125 19755.763671875 82.8548583984375 19020.3203125 83.0855712890625 110114.1484375 84.04444885253906 1000486.25 84.08088684082031 17490.296875 85.02847290039062 33769.62109375 85.07608032226562 73488.625 85.10123443603516 157914.203125 86.06005096435547 75180.9609375 92.9622802734375 19722.8359375 93.03123474121094 17225.373046875 93.0699462890625 40396.2734375 95.08563232421875 185350.796875 95.71620178222656 18540.50390625 96.0427017211914 18869.435546875 96.04450988769531 101889.0703125 96.04615783691406 17807.431640625 96.0808334350586 30283.662109375 97.10118865966797 59592.08203125 98.06017303466797 45919.5078125 98.09638214111328 22131.236328125 99.55371856689453 19387.984375 101.2294692993164 19857.62890625 102.0550537109375 827736.8125 103.05032348632812 30668.080078125 105.52043914794922 16397.830078125 106.11211395263672 16556.205078125 109.10124206542969 62832.5390625 109.75336456298828 19764.984375 112.07579040527344 71368.2890625 113.071044921875 147433.6875 114.05508422851562 96247.296875 116.03430938720703 76303.6015625 118.93209075927734 18815.66015625 122.32589721679688 18521.595703125 122.5556640625 21071.40625 130.05003356933594 1366022.75 131.08160400390625 70591.078125 132.69407653808594 17908.73046875 138.95068359375 19509.013671875 141.06576538085938 30250.60546875 142.0503387451172 24742.443359375 143.0577392578125 81982.40625 158.59207153320312 19978.162109375 159.0765380859375 3944786.5 159.09182739257812 28381.65625 166.03749084472656 16641.96484375 175.2504119873047 18048.748046875 183.87049865722656 19234.75390625 184.82223510742188 21506.14453125 199.76353454589844 18401.994140625 223.10919189453125 20153.158203125 233.20233154296875 19425.3828125 276.740966796875 18900.32421875 322.3470764160156 91655.90625 350.3420104980469 554693.0 352.3212585449219 473210.40625 396.7584533691406 20008.0 407.3641662597656 51398.3828125 409.3426208496094 40485.30859375 418.31536865234375 24665.6640625 435.3580627441406 113845.6796875 446.12164306640625 20355.21484375 453.36895751953125 9942236.0 453.4107971191406 78355.8515625 454.3716735839844 37998.53515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW12 PEPMASS=485.394897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW12 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW12 SCANS=3864 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-0159-4900800000-de6035ddd3efb6fc4c3b MS2_EXPLAINED_INTENSITY=0.9238 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.9317512512207 152841.75 55.054298400878906 28399.837890625 55.62801742553711 17705.287109375 56.049560546875 345458.0625 57.033592224121094 43226.96484375 57.06997299194336 126337.46875 67.0469970703125 14420.3955078125 67.05426788330078 27073.677734375 69.06995391845703 29747.54296875 71.08554077148438 74290.9140625 71.76651763916016 13473.5029296875 72.04443359375 15029.8369140625 74.06011962890625 158326.375 75.0441665649414 21099.708984375 77.39964294433594 12410.0458984375 81.0699462890625 41712.875 84.04446411132812 637439.375 85.10123443603516 40963.046875 85.90003204345703 14910.5498046875 86.09652709960938 35646.16015625 90.0550308227539 77360.6875 93.4471664428711 13488.044921875 95.08563995361328 53250.37109375 102.05509948730469 150835.40625 110.06023406982422 93142.2890625 111.5876693725586 12911.1318359375 112.03953552246094 19523.439453125 120.06570434570312 85676.6484375 121.34564208984375 13286.0390625 124.99188232421875 13524.91796875 130.05006408691406 1969815.875 133.05780029296875 15379.33203125 136.0952911376953 13688.0537109375 156.065673828125 60971.98828125 157.07350158691406 28617.650390625 162.68055725097656 13328.244140625 163.7606964111328 14038.794921875 164.78871154785156 17235.1875 173.09225463867188 1238283.5 173.6538543701172 13757.3935546875 187.9196014404297 13666.4921875 215.43235778808594 12778.5556640625 238.24317932128906 13580.2587890625 250.7576141357422 13744.298828125 301.26373291015625 14455.583984375 330.7671203613281 14525.8935546875 343.5578308105469 12525.0400390625 366.3369140625 109970.109375 375.1036682128906 14215.857421875 437.4678039550781 13776.7607421875 449.3734436035156 68225.4921875 467.3847351074219 3250674.5 468.38824462890625 65821.9375 485.341552734375 30983.58984375 485.38177490234375 217053.328125 507.62872314453125 14728.330078125 514.5684814453125 12893.88671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW13 PEPMASS=485.394951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW13 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW13 SCANS=4048 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-00di-9103000000-4f7d14fe021bcf7552bd MS2_EXPLAINED_INTENSITY=0.9457 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.93173599243164 11021.7080078125 52.82969665527344 6285.4296875 55.05434036254883 6129.96826171875 55.777435302734375 6913.6357421875 56.04953384399414 257578.0 57.0335807800293 32222.716796875 57.06992721557617 66460.1875 58.06519317626953 21099.865234375 58.28831481933594 6157.89306640625 59.080318450927734 6692.55859375 61.04130935668945 7426.27587890625 66.10015106201172 6426.5400390625 67.05432891845703 16762.8984375 67.12429809570312 5931.37060546875 69.06988525390625 12182.439453125 70.06514739990234 13151.2333984375 70.88655853271484 6484.00390625 71.08556365966797 38625.50390625 74.06008911132812 1688633.0 74.06266021728516 7769.3583984375 74.07654571533203 6524.94091796875 75.0441665649414 16496.130859375 79.00359344482422 6757.05859375 79.91046142578125 7040.27685546875 81.0699234008789 38932.08203125 82.06519317626953 9134.8896484375 84.04446411132812 49776.16015625 85.1012191772461 31344.73046875 86.27914428710938 6741.53515625 88.03944396972656 9992.9453125 90.05504608154297 68999.2421875 95.08568572998047 41563.57421875 97.10120391845703 8189.2841796875 102.0550537109375 39069.6171875 106.15087127685547 6566.97900390625 109.10118865966797 15662.916015625 109.40818786621094 6402.4189453125 110.06027221679688 7773.0205078125 120.06572723388672 157422.875 123.1169662475586 7546.1630859375 125.29713439941406 7405.517578125 130.050048828125 90082.6171875 132.6363525390625 6780.85302734375 132.97024536132812 5912.2705078125 134.71533203125 6665.912109375 137.40133666992188 6369.60986328125 139.3931121826172 6496.7822265625 145.0972137451172 13285.84375 156.65457153320312 6480.89208984375 173.09219360351562 95579.5546875 191.10281372070312 45454.03125 201.8985137939453 6494.18798828125 234.9152069091797 6485.43017578125 257.7697448730469 7544.57373046875 280.0295104980469 7068.24365234375 338.3422546386719 8944.21875 340.56915283203125 7910.41259765625 350.3426818847656 13711.603515625 352.3211975097656 24263.998046875 366.3370056152344 79357.5625 368.3526306152344 375327.28125 369.3561096191406 8312.5654296875 378.00225830078125 6637.22705078125 378.3368835449219 53131.046875 386.6971740722656 6561.7939453125 396.3304748535156 9172.0556640625 396.34759521484375 289901.78125 409.885009765625 6451.435546875 433.17193603515625 6315.638671875 467.3632507324219 12790.197265625 467.3846740722656 236985.5625 485.3853454589844 14210.208984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW14 PEPMASS=467.384408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW14 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW14 SCANS=4127 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-00di-9001000000-896613d29e0e05d25240 MS2_EXPLAINED_INTENSITY=0.9308 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04701614379883 46896.703125 56.36012649536133 44822.8515625 57.069969177246094 154195.71875 68.04955291748047 130720.9609375 70.06140899658203 50592.27734375 70.06281280517578 93487.71875 70.06517791748047 22628174.0 70.06802368164062 125937.5703125 71.06851196289062 51239.94140625 71.08560180664062 75608.6484375 73.2425765991211 48551.7109375 77.32527923583984 40533.8515625 77.81143188476562 49037.77734375 81.72023010253906 47574.1640625 83.00934600830078 46540.375 83.66666412353516 47670.67578125 86.09651184082031 95929.3203125 88.67569732666016 46167.61328125 88.86952209472656 48230.8203125 91.42147064208984 45577.78515625 94.88544464111328 48766.45703125 98.09650421142578 194469.84375 117.69732666015625 51369.7265625 125.06620025634766 60025.609375 133.12823486328125 44581.83984375 145.9532012939453 48312.65625 173.0922088623047 809320.4375 186.8080291748047 51196.71875 206.09535217285156 52449.48828125 220.4015350341797 45193.33203125 233.02438354492188 51383.80078125 235.3849334716797 45812.5234375 248.74241638183594 54561.14453125 267.183837890625 46782.69921875 279.6574401855469 43716.53125 298.88153076171875 51241.6171875 303.8573913574219 45977.05078125 308.0369873046875 47391.0625 364.3578186035156 2349599.75 364.3719787597656 37225.47265625 364.5442810058594 48565.546875 377.3416748046875 47114.01953125 392.35272216796875 1325974.0 467.38507080078125 405940.0 467.4210510253906 154400.109375 493.6402893066406 51022.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW15 PEPMASS=467.384324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW15 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW15 SCANS=3907 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-014i-6200900000-9ddc94a1e4ff1232c706 MS2_EXPLAINED_INTENSITY=0.4954 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.93172073364258 335385.6875 53.5805778503418 16060.6181640625 55.05431365966797 83272.84375 56.04953384399414 726341.625 57.03357696533203 145694.65625 57.06993103027344 500130.09375 58.065189361572266 1051646.5 59.3001708984375 15383.6865234375 60.50263214111328 17693.578125 64.29576873779297 15530.359375 64.82062530517578 15311.0380859375 65.39103698730469 15753.97265625 67.05428314208984 147846.875 69.06993865966797 115631.0234375 70.02880096435547 36606.08984375 70.065185546875 696547.5 71.06046295166016 16599.013671875 71.08560943603516 242783.234375 72.06827545166016 79548.2421875 74.06009674072266 91609.578125 75.0440673828125 117773.15625 80.28832244873047 16999.4921875 81.06991577148438 154947.78125 82.06517028808594 261124.46875 83.0855941772461 96729.7109375 84.0444564819336 479533.84375 84.08081817626953 171136.078125 85.10124969482422 129783.40625 86.00924682617188 16358.74609375 86.06009674072266 50495.8671875 88.03932189941406 70629.421875 88.07572174072266 45802.55078125 90.0550308227539 134710.625 93.06995391845703 21586.83203125 95.08561706542969 195287.953125 96.08087158203125 21299.478515625 97.10120391845703 37873.37109375 98.06023406982422 23597.26953125 99.09175872802734 198042.578125 100.07573699951172 26597.060546875 101.51659393310547 17873.357421875 102.0550765991211 41944.390625 108.41056060791016 18497.65625 108.9393539428711 15008.2626953125 109.10136413574219 33793.02734375 109.85527038574219 18597.294921875 110.06017303466797 68877.2890625 112.07581329345703 61604.3359375 112.61978912353516 17436.986328125 113.1594467163086 16830.478515625 116.07075500488281 501569.09375 119.73502349853516 15764.80859375 120.7032241821289 15684.3046875 123.1170654296875 23007.78515625 124.11212921142578 18042.93359375 127.08678436279297 163173.734375 128.07078552246094 44700.40625 130.05001831054688 822724.25 141.5135955810547 17086.87109375 145.0970916748047 25315.9375 155.08164978027344 29875.345703125 156.0655059814453 39489.234375 173.09222412109375 899379.8125 180.3892364501953 19951.736328125 227.38702392578125 16240.693359375 288.7850341796875 21621.765625 306.3150939941406 21980.23828125 313.3123474121094 17480.17578125 322.3470153808594 101515.7265625 334.3111572265625 30245.875 334.34698486328125 33187.73046875 350.3419494628906 430389.59375 352.3212585449219 265906.46875 355.7239990234375 16049.25 392.7405700683594 17208.134765625 406.6122131347656 17514.212890625 421.37896728515625 91936.875 423.35882568359375 31141.34375 449.3730163574219 30901.2578125 467.3412780761719 57810.94921875 467.34906005859375 30861.466796875 467.38458251953125 9195951.0 467.4288024902344 45947.67578125 468.3879089355469 127430.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW16 PEPMASS=547.409851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW16 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW16 SCANS=3968 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00ds-9600040000-2e331598289c3b2c87b3 MS2_EXPLAINED_INTENSITY=0.7119 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.44490432739258 15755.1123046875 59.193809509277344 17481.2265625 60.56258010864258 16725.857421875 60.82484436035156 109798.046875 67.05433654785156 18993.845703125 68.0495834350586 14682.0244140625 68.50814819335938 14778.638671875 68.5147705078125 14745.4482421875 70.06267547607422 19581.865234375 70.06291961669922 27204.1640625 70.06517028808594 4321889.0 70.17650604248047 17276.86328125 71.08561706542969 17991.2109375 71.61168670654297 14693.09375 76.0215835571289 31405.3125 78.01741790771484 18962.048828125 82.5048828125 15138.08203125 83.0604019165039 34485.88671875 91.05243682861328 17810.26171875 91.0542984008789 578104.0625 93.04473876953125 24296.54296875 95.06044006347656 61011.09375 107.0493392944336 31831.384765625 110.07142639160156 525712.6875 110.07391357421875 16247.2666015625 118.06531524658203 22937.658203125 119.04931640625 370024.84375 129.7295684814453 14346.5302734375 131.97808837890625 14608.748046875 132.67945861816406 16426.8359375 136.0758514404297 2361281.0 136.67149353027344 15131.0390625 150.05862426757812 22864.744140625 156.07691955566406 263453.03125 159.214111328125 17510.140625 162.10263061523438 30597.119140625 170.56407165527344 15172.4853515625 235.119140625 57586.25 253.12982177734375 58415.33203125 356.9737854003906 18267.982421875 364.3577880859375 286287.90625 392.3524169921875 237581.3125 430.36822509765625 181597.578125 445.1983642578125 18194.724609375 458.3634948730469 72464.9296875 529.4110717773438 94062.5 547.3931884765625 32981.99609375 547.4014892578125 23410.62890625 547.422119140625 2457429.75 548.4244995117188 32217.994140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW17 PEPMASS=547.410522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW17 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW17 SCANS=4017 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00dj-8901030000-f2c45f680a95ce2b5503 MS2_EXPLAINED_INTENSITY=0.745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.33453369140625 7759.40380859375 60.39559555053711 7157.041015625 60.82482147216797 46884.9765625 61.74469757080078 6976.75146484375 61.76784896850586 8476.681640625 62.404083251953125 6647.78125 67.05428314208984 10991.623046875 70.0651626586914 1632928.125 71.08561706542969 12024.86328125 72.08081817626953 32817.11328125 73.08421325683594 10228.46484375 76.02162170410156 15111.662109375 77.40802001953125 10114.11328125 81.0699462890625 15042.9560546875 86.57049560546875 7424.99169921875 89.03446960449219 7665.65771484375 91.05428314208984 139703.1875 95.04916381835938 38845.34375 95.0604476928711 21013.984375 95.08556365966797 21752.615234375 96.53172302246094 7482.69921875 98.12979125976562 8247.1376953125 110.07139587402344 194871.015625 118.06514739990234 10262.916015625 119.04932403564453 119750.1328125 122.76231384277344 7304.3642578125 123.01657104492188 6995.1767578125 123.04158782958984 5100.4541015625 123.0442123413086 174323.875 124.93700408935547 6907.5078125 125.72858428955078 7384.70556640625 136.07583618164062 572456.625 136.08067321777344 10296.73046875 136.5325927734375 7236.96533203125 147.04417419433594 52672.0546875 150.05850219726562 8228.421875 156.0768280029297 76929.265625 156.28407287597656 7899.740234375 163.29388427734375 7127.6806640625 165.05471801757812 251837.390625 182.07577514648438 13055.0771484375 182.08131408691406 740491.0 188.05712890625 8328.7998046875 191.7525634765625 7565.5537109375 191.97630310058594 7328.3984375 193.01333618164062 14622.62109375 194.22837829589844 8054.546875 195.88548278808594 6640.16357421875 203.67076110839844 7773.103515625 231.07530212402344 10098.3720703125 233.96437072753906 8818.6884765625 235.11917114257812 30286.20703125 253.11827087402344 29574.248046875 253.12986755371094 25014.49609375 272.5985107421875 7357.2197265625 275.1120910644531 7826.50439453125 289.23095703125 7311.51904296875 305.13861083984375 9542.01953125 323.9041748046875 7137.1513671875 334.81549072265625 7318.97412109375 338.3424072265625 34411.171875 364.35772705078125 91018.7890625 366.3367919921875 192259.59375 391.7450256347656 7912.3447265625 392.35296630859375 101748.6640625 399.390869140625 7182.35107421875 424.3787841796875 7168.91259765625 455.1468505859375 9844.0625 474.788818359375 8621.75390625 529.4114379882812 31255.392578125 547.3939208984375 21047.185546875 547.4013671875 15055.1005859375 547.4219360351562 932906.25 548.4267578125 12410.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW18 PEPMASS=547.410875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW18 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW18 SCANS=4234 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-3900010000-b4b76188a0deebe21064 MS2_EXPLAINED_INTENSITY=0.9458 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.554508209228516 12056.9873046875 58.82240295410156 27908.7109375 60.04448699951172 1401612.625 64.41738891601562 11961.234375 67.05429077148438 25205.990234375 67.64665985107422 13772.0107421875 69.06993103027344 26173.548828125 70.02880096435547 25722.23046875 70.06522369384766 339585.1875 71.08563232421875 40253.39453125 73.87318420410156 14560.3955078125 80.38688659667969 10803.2109375 81.06991577148438 27810.32421875 83.0855484008789 17658.328125 84.08079528808594 23005.861328125 85.1011962890625 14357.3916015625 91.0543441772461 45818.60546875 93.06997680664062 74061.5625 95.04924774169922 19159.36328125 95.08567810058594 23444.296875 96.1637954711914 11277.7275390625 103.05440521240234 298043.8125 106.05003356933594 10831.1298828125 107.04930877685547 51935.48046875 109.39197540283203 11173.1513671875 110.0713882446289 43807.45703125 116.03428649902344 34197.54296875 117.07019805908203 13133.2353515625 120.08098602294922 3872478.0 120.0858383178711 21636.845703125 120.08639526367188 13481.42578125 121.08431243896484 27457.37109375 127.69718933105469 12508.2841796875 131.0494384765625 54059.56640625 132.08099365234375 32466.169921875 137.00572204589844 11109.7373046875 142.40345764160156 11031.4541015625 142.5927734375 12121.572265625 142.65316772460938 11315.8828125 144.0810089111328 92082.3125 146.06021118164062 25399.5234375 149.0598907470703 27778.732421875 153.8227996826172 11640.3603515625 156.0769500732422 22207.939453125 157.33071899414062 10157.8671875 162.09153747558594 24007.474609375 166.08648681640625 1676693.75 168.49354553222656 11175.1591796875 172.07601928710938 25706.287109375 189.1024627685547 35014.1328125 193.0132293701172 18008.35546875 207.1131591796875 66891.2109375 223.7449493408203 12469.0029296875 229.61843872070312 11543.19921875 235.1080322265625 159825.9375 247.5167999267578 11747.662109375 253.11851501464844 91154.453125 336.32635498046875 34406.18359375 352.32147216796875 20256.375 354.3371276855469 80198.515625 364.3582458496094 12316.396484375 375.8431701660156 10988.943359375 379.10125732421875 11964.412109375 382.33203125 287027.875 414.3740234375 46997.21484375 442.3684997558594 27047.935546875 445.3999328613281 12227.8681640625 489.5760498046875 13236.3837890625 529.4005126953125 668144.5625 533.8642578125 11675.779296875 547.3731079101562 14106.9267578125 547.4227294921875 173046.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW19 PEPMASS=547.410962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW19 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW19 SCANS=4283 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-1900000000-b45c1213b35822fac372 MS2_EXPLAINED_INTENSITY=0.8939 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.82240295410156 12623.6220703125 58.99505615234375 18203.259765625 60.04446029663086 190784.078125 61.01070785522461 13797.255859375 67.05432891845703 19449.05078125 70.02871704101562 12378.9228515625 70.06519317626953 357198.40625 70.35075378417969 9211.5283203125 71.08558654785156 38332.96875 71.94258880615234 8512.9814453125 72.86480712890625 9305.6943359375 73.65559387207031 8271.2744140625 74.06005859375 11358.892578125 75.31978607177734 8254.9716796875 76.02159881591797 102760.15625 76.66624450683594 8873.69921875 76.96487426757812 8807.533203125 81.06993865966797 18222.43359375 85.10124969482422 16737.2421875 87.3980484008789 10784.6748046875 89.8238296508789 10003.4833984375 91.05431365966797 37537.45703125 93.0699462890625 97327.046875 93.93627166748047 9959.8935546875 95.04915618896484 21336.66015625 95.08560943603516 25819.119140625 99.20849609375 9982.61328125 99.47531127929688 9658.318359375 103.05437469482422 350054.46875 104.05304718017578 49542.2421875 105.90001678466797 8654.12890625 106.0500259399414 65713.6875 110.0713882446289 35491.87109375 116.03446197509766 24777.806640625 120.07382202148438 10168.283203125 120.07500457763672 10832.6220703125 120.08087921142578 5022485.0 120.08660888671875 15515.5869140625 121.08422088623047 25902.8203125 122.39126586914062 9423.3095703125 133.03201293945312 43151.421875 144.08094787597656 20594.990234375 150.05850219726562 138699.015625 156.07699584960938 16170.86328125 166.08645629882812 164291.625 172.0756378173828 9066.638671875 177.62875366210938 9338.7724609375 233.38050842285156 8867.333984375 235.10792541503906 113713.875 253.11871337890625 39469.05859375 318.9981384277344 9004.0888671875 342.2524719238281 8768.5078125 346.4385986328125 8686.7802734375 378.4986877441406 9243.69921875 382.33154296875 39359.22265625 392.3521728515625 12927.8720703125 414.3734130859375 245316.84375 414.38677978515625 6442.30517578125 442.3684997558594 161839.90625 467.298095703125 9920.6298828125 515.0146484375 9816.958984375 520.5792846679688 10747.015625 529.4002685546875 313547.875 547.3832397460938 11441.5107421875 547.4222412109375 183510.453125 563.88134765625 8988.5810546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1A PEPMASS=483.415577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h23-24,26H,5-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=LXQHVDGIUQPTSK-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1A SCANS=4401 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0019-9501000000-5c9f63668d29b966215c MS2_EXPLAINED_INTENSITY=0.9648 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.6092414855957 52319.08984375 55.054283142089844 172455.71875 57.0699462890625 894856.0 60.49068069458008 61521.30859375 63.40454864501953 50063.0234375 67.05433654785156 395232.59375 69.06995391845703 696568.9375 70.065185546875 81240.5859375 71.02253723144531 51049.625 71.08562469482422 729268.8125 72.08085632324219 1146098.625 75.05535888671875 265308.03125 76.77837371826172 50065.203125 78.175537109375 48170.72265625 81.0699462890625 398875.3125 83.08555603027344 182862.640625 84.84296417236328 50905.2890625 85.10126495361328 432205.6875 85.15654754638672 47383.34375 86.09649658203125 13500498.0 86.10001373291016 60328.22265625 86.11772918701172 58704.09765625 86.52263641357422 48893.36328125 95.08562469482422 618471.25 96.93360900878906 52010.0390625 97.101318359375 162288.03125 99.0667953491211 49827.73046875 109.101318359375 292686.78125 111.1168212890625 65515.80859375 111.18201446533203 55899.20703125 118.08642578125 761735.75 123.11701202392578 117719.0859375 129.10391235351562 60578.2890625 129.18479919433594 49447.2890625 132.1020965576172 8790314.0 143.11807250976562 1667384.375 149.05540466308594 53654.40625 168.33956909179688 49460.59765625 171.113037109375 271192.46875 176.96514892578125 57055.12109375 189.1236114501953 1229322.125 272.6527404785156 60921.06640625 277.2895812988281 66649.1953125 295.2999267578125 575725.6875 319.1071472167969 71128.40625 324.32672119140625 943493.0625 328.5386657714844 58822.125 338.3428649902344 90061.0859375 348.7598571777344 56138.7578125 352.3214416503906 1966915.5 352.3348388671875 114915.3046875 358.97833251953125 50508.90234375 366.33709716796875 761927.3125 445.0526123046875 55270.55078125 465.4053039550781 70561.90625 483.3949890136719 135469.078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1B PEPMASS=625.512206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C32H64N8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(41)39-26(21-19-24-37-31(33)34)29(42)40-27(30(43)44)22-20-25-38-32(35)36/h26-27H,2-25H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,33,34,37)(H4,35,36,38)/t26-,27-/m0/s1 INCHIAUX=MROAOUNLGZUPKN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1B SCANS=2638 ADDUCT=[M+H]+ EXACTMASS=624.50505 FORMULA=C32H64N8O4 SPLASH=splash10-004i-5500009000-702c9897104555fcceb7 MS2_EXPLAINED_INTENSITY=0.5928 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05426025390625 118388.765625 67.5003890991211 60393.37109375 68.04952239990234 128354.0546875 69.06996154785156 61535.875 69.5015869140625 741771.5 70.06517028808594 8031074.5 70.08013916015625 43097.37890625 71.0491943359375 394617.59375 71.08558654785156 207521.390625 72.0808334350586 684621.125 73.55541229248047 41589.25 80.46114349365234 46660.78515625 81.06990051269531 74940.5625 82.06510925292969 62771.80859375 84.08080291748047 269982.9375 85.07609558105469 124832.53125 85.10123443603516 62581.03125 88.07575988769531 118171.984375 89.2851333618164 41419.60546875 95.06045532226562 488621.0 95.08556365966797 226226.375 97.07611846923828 722478.375 98.06011962890625 278297.90625 99.09175109863281 75357.59375 109.10133361816406 66498.7890625 112.0870590209961 2178315.75 113.07112121582031 249589.578125 114.1026840209961 655467.5 115.08674621582031 1875938.75 116.07077026367188 1184502.75 129.1023406982422 134442.140625 130.09764099121094 650091.4375 138.4349365234375 36080.953125 140.0819549560547 180050.21875 147.44630432128906 36562.2421875 149.1074676513672 42773.99609375 157.1085205078125 216770.5625 158.09251403808594 1128612.0 158.6675567626953 37048.4375 161.83761596679688 36924.40234375 174.0269775390625 41052.51171875 175.11907958984375 3383492.0 176.60586547851562 44075.65234375 177.1022491455078 189580.484375 178.1352996826172 39941.4453125 179.8470916748047 42431.6953125 192.11346435546875 55976.75390625 195.11293029785156 52728.296875 201.098388671875 43018.69921875 218.61846923828125 40319.2890625 227.38710021972656 40904.5 236.1507110595703 61658.76953125 237.13478088378906 49990.0859375 254.1616973876953 82231.8125 297.1667175292969 82714.3046875 312.3260803222656 335343.46875 327.6886901855469 41121.91796875 390.3852233886719 141875.65625 403.9185791015625 39777.5 406.3794860839844 96881.4375 409.3799743652344 98690.09375 410.3633117675781 149851.21875 451.40093994140625 342478.4375 452.3861083984375 66894.109375 469.4114685058594 1116946.25 543.49560546875 41185.4296875 555.2327270507812 37941.38671875 565.4804077148438 311417.375 569.4999389648438 72356.765625 583.490478515625 195507.53125 607.5018920898438 1271662.25 608.4847412109375 280361.5 625.4454956054688 104590.546875 625.5125122070312 18093970.0 626.516357421875 475782.9375 654.74169921875 42348.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1C PEPMASS=583.454032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C30H58N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(38)35-24(20-19-22-34-30(32)33)28(39)36-25(29(40)41)23-26(31)37/h24-25H,2-23H2,1H3,(H2,31,37)(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t24-,25-/m0/s1 INCHIAUX=LPQGVXUDNKNUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1C SCANS=3021 ADDUCT=[M+H]+ EXACTMASS=582.44687 FORMULA=C30H58N6O5 SPLASH=splash10-001i-6400090000-7ea74d88ff698d5b4c0a MS2_EXPLAINED_INTENSITY=0.5272 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.82842254638672 1439980.0 67.05426025390625 441999.03125 68.04950714111328 158449.90625 68.57638549804688 73642.390625 69.06990051269531 216591.84375 70.02879333496094 1519415.0 70.06517028808594 7891977.0 70.33666229248047 77610.9453125 71.0491943359375 1039579.75 71.0855941772461 623532.75 72.080810546875 529548.5625 78.24270629882812 100011.3125 81.0699234008789 410430.9375 83.08552551269531 219104.34375 84.04441833496094 285954.78125 84.08078002929688 466167.15625 85.07608795166016 162025.890625 85.10118865966797 240925.59375 87.05532836914062 4465677.0 88.03935241699219 1882310.875 88.07568359375 95107.578125 89.17070007324219 73305.171875 93.11042022705078 77317.8828125 93.49810791015625 77128.828125 95.0604019165039 710511.25 95.08560180664062 511267.71875 95.553955078125 66725.328125 97.07612609863281 469219.6875 97.1013412475586 145120.1875 98.0237808227539 572393.9375 98.03484344482422 85599.328125 98.06007385253906 95886.109375 99.00775146484375 76684.7421875 101.63316345214844 70237.171875 102.1950454711914 72441.15625 109.10134887695312 203400.5 110.02378845214844 251810.203125 110.0713882446289 411381.15625 111.07470703125 83528.359375 111.39620208740234 88396.5 112.0870132446289 1207930.5 113.07100677490234 286191.78125 113.61821746826172 71304.109375 114.05504608154297 112209.984375 114.10261535644531 394653.34375 115.05033111572266 316626.6875 115.08676147460938 958765.625 115.30005645751953 76063.9765625 115.90860748291016 83438.34375 116.07076263427734 1605128.875 120.31999969482422 81614.1953125 124.03936004638672 163189.359375 125.0710220336914 214422.484375 129.10235595703125 266472.40625 130.02017211914062 84843.3203125 130.09767150878906 770961.625 130.1121063232422 80317.0390625 131.44102478027344 71347.7890625 134.65304565429688 73833.1171875 139.0868377685547 92008.7109375 140.0458221435547 111976.046875 141.06607055664062 120302.3359375 143.08168029785156 127431.1953125 144.0655059814453 195807.875 149.07086181640625 106315.9609375 150.05502319335938 414271.125 151.086669921875 173631.765625 152.07073974609375 128404.0546875 153.8975372314453 75998.3671875 157.07217407226562 187416.890625 158.09254455566406 1179138.5 161.09231567382812 383566.78125 167.0813446044922 87641.6484375 170.09254455566406 84980.5625 171.07664489746094 152463.390625 175.11907958984375 2902329.5 185.09226989746094 160989.75 192.0770263671875 153921.265625 194.09246826171875 176302.09375 195.07656860351562 293415.21875 196.0604248046875 632034.875 196.0718536376953 1181858.75 209.10357666015625 100261.90625 210.08729553222656 129778.296875 211.11859130859375 86862.71875 212.1030731201172 173788.5 213.087158203125 522454.59375 230.11361694335938 102308.765625 237.09906005859375 90974.5078125 238.0824432373047 371647.8125 254.12496948242188 88098.9921875 255.109130859375 515952.4375 272.1353759765625 297753.34375 312.32647705078125 213301.53125 409.3426818847656 181280.890625 452.6966247558594 76885.7890625 547.4384765625 77415.65625 549.40087890625 138801.5 565.44384765625 418946.78125 566.426513671875 300418.78125 583.454345703125 35440304.0 584.4568481445312 207905.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1D PEPMASS=584.438171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1D SCANS=3121 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-8600090000-0764e27a1c8e835117cb MS2_EXPLAINED_INTENSITY=0.5872 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.9377670288086 841054.3125 64.94001770019531 104586.84375 67.05425262451172 259769.265625 67.6456298828125 62359.29296875 68.04949951171875 88085.640625 69.06991577148438 122902.53125 70.02880096435547 366202.09375 70.06520080566406 7536924.0 71.04923248291016 452204.75 71.06855010986328 168638.15625 71.08560180664062 485938.875 72.05625915527344 60609.76171875 72.08086395263672 481399.03125 74.65974426269531 62548.296875 81.07000732421875 310744.46875 82.06517028808594 82245.1875 83.08561706542969 116648.9296875 85.07598114013672 102551.3203125 85.10120391845703 209586.890625 87.0552978515625 142356.859375 88.03939819335938 3840532.25 88.0411605834961 155128.875 88.07560729980469 85123.796875 95.06051635742188 385583.375 95.08556365966797 239986.578125 97.0761489868164 442391.125 97.07781219482422 94561.265625 98.02366638183594 119202.75 98.03494262695312 250034.40625 98.06016540527344 149031.421875 105.07005310058594 70816.6171875 105.69618225097656 79280.765625 109.071533203125 67247.84375 109.10125732421875 79691.6328125 110.02385711669922 90971.0078125 110.07141876220703 90466.0859375 112.0870590209961 1376874.875 113.01423645019531 63958.8671875 113.071044921875 244665.734375 113.0904312133789 65196.390625 114.10269165039062 388774.40625 115.08678436279297 876131.375 116.07079315185547 2028920.5 125.07127380371094 109854.578125 130.09768676757812 682727.25 133.06103515625 171391.734375 133.09710693359375 133688.25 141.06582641601562 134436.34375 143.08169555664062 100954.75 150.0550994873047 146298.0 153.89682006835938 64693.4921875 157.1083526611328 120978.2734375 158.05593872070312 260268.578125 158.09263610839844 1441152.5 169.42654418945312 63199.58984375 175.1142120361328 116479.6875 175.11917114257812 3366299.0 195.0763397216797 137991.84375 196.0605010986328 268794.625 196.07199096679688 731633.625 199.6322479248047 61538.3046875 201.8372802734375 68535.7734375 201.88522338867188 67104.453125 212.10302734375 125180.6640625 213.087158203125 110936.0234375 213.3490753173828 65922.046875 235.8894500732422 68721.4296875 238.082275390625 73984.0390625 243.2482147216797 66211.453125 243.63232421875 66965.8984375 244.90835571289062 67928.3984375 248.6196746826172 71500.5703125 255.1088409423828 120084.015625 258.2326354980469 58785.7265625 273.1204528808594 106074.2734375 289.742919921875 62948.703125 303.6793212890625 65272.26171875 312.0708923339844 67029.1171875 367.0242919921875 66939.046875 410.3268127441406 110634.03125 548.1273803710938 64649.73046875 548.418701171875 78912.015625 566.4265747070312 150580.046875 567.431396484375 86985.4453125 584.437744140625 18370638.0 585.4412231445312 263361.5625 606.2776489257812 62244.12109375 616.483154296875 78587.5859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1E PEPMASS=584.438477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1E SCANS=3197 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-6400090000-56788b4a8f83df4ea124 MS2_EXPLAINED_INTENSITY=0.5351 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.93778991699219 726477.6875 67.0542984008789 134813.203125 68.04956817626953 78900.25 69.06995391845703 114851.6875 69.76698303222656 35710.00390625 69.91934967041016 42322.4140625 70.0287857055664 89982.3046875 70.065185546875 6261823.5 70.42764282226562 39928.5625 70.82156372070312 38953.78515625 71.0492172241211 355054.34375 71.08558654785156 303903.40625 72.08085632324219 568577.0625 74.02369689941406 94696.453125 77.41679382324219 34711.015625 79.0542984008789 65145.96875 81.06991577148438 158859.890625 82.06526947021484 41449.3125 83.08564758300781 63296.51953125 84.04446411132812 149241.640625 84.08084869384766 1161929.25 85.07608032226562 203783.453125 85.10120391845703 130126.4140625 85.12255859375 36317.60546875 88.03939056396484 918583.3125 88.07576751708984 109685.34375 90.83656311035156 33910.73828125 95.06046295166016 558499.25 95.08562469482422 240598.3125 96.04446411132812 81153.65625 97.07616424560547 411916.9375 97.10124206542969 85808.2890625 98.03499603271484 43710.96484375 98.06012725830078 183499.140625 108.0792236328125 35963.40625 109.10128784179688 93821.015625 109.15593719482422 35797.71875 112.08707427978516 2121152.5 113.07112121582031 187480.171875 114.10274505615234 338667.65625 115.01399993896484 37846.9921875 115.08676147460938 779093.8125 116.07078552246094 768294.9375 124.0758285522461 81880.9609375 129.10244750976562 857149.9375 130.09771728515625 492679.5 133.128173828125 44651.01953125 134.04501342773438 61455.88671875 140.08204650878906 86302.484375 141.0660400390625 42592.89453125 148.1262664794922 40801.7578125 153.56295776367188 42918.125 155.42356872558594 40122.0859375 157.1084442138672 63449.44921875 158.092529296875 657964.375 161.07167053222656 36940.53515625 161.1284942626953 70186.8359375 162.07647705078125 72892.1171875 164.30160522460938 37465.94140625 165.74221801757812 36625.20703125 166.34991455078125 41837.09765625 167.19439697265625 43554.0078125 168.0657501220703 84439.8359375 175.119140625 822699.375 183.1244659423828 86372.0078125 187.5321044921875 36998.29296875 196.06060791015625 62941.41015625 196.07174682617188 150386.296875 203.89871215820312 34041.546875 213.08726501464844 75054.5703125 214.07144165039062 57929.734375 230.11415100097656 98227.3359375 231.09791564941406 67943.515625 253.4098663330078 39390.6015625 255.1089630126953 64108.1796875 256.0932922363281 83966.9921875 273.1194763183594 217629.59375 285.2091979980469 34300.5 290.145751953125 46014.2734375 312.3266296386719 276597.34375 313.3303527832031 40975.58984375 314.5346374511719 35479.5234375 344.9391784667969 40218.265625 350.44598388671875 44422.21484375 356.7395324707031 42797.86328125 363.28118896484375 43163.08984375 406.3796691894531 79309.59375 409.3792419433594 99985.609375 409.9273681640625 34822.6640625 410.364013671875 97833.296875 414.7699279785156 37554.21484375 421.89111328125 35885.2109375 423.394775390625 281747.0625 434.3736877441406 134462.453125 451.4010009765625 648077.9375 458.8707580566406 37419.60546875 469.4114990234375 412835.6875 566.42822265625 75403.09375 584.3781127929688 79073.1015625 584.4383544921875 18204408.0 585.4415283203125 413137.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1F PEPMASS=572.420288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1F SCANS=3567 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-9601160000-da2c7f59037382648bb2 MS2_EXPLAINED_INTENSITY=0.6843 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070785522461 18746.39453125 63.60247039794922 85599.6796875 63.607418060302734 10600.76171875 67.05424499511719 31365.0234375 68.04951477050781 19257.48046875 69.06990814208984 26678.87890625 70.0651626586914 889763.8125 70.06690979003906 9504.19140625 71.04916381835938 82604.0234375 71.06849670410156 19502.81640625 71.08555603027344 69105.71875 72.04439544677734 32298.51171875 72.08080291748047 70142.03125 72.849609375 7582.42333984375 74.0379638671875 8980.9833984375 74.06005096435547 36951.16796875 74.5689697265625 8850.2548828125 76.02161407470703 16670.3203125 81.06989288330078 47519.66015625 82.61341094970703 9145.556640625 83.06036376953125 21028.740234375 83.08549499511719 18384.435546875 83.78406524658203 8346.96875 84.04441833496094 809179.875 84.080810546875 244204.75 84.36785888671875 7454.80078125 85.02843475341797 26761.232421875 85.04136657714844 11959.3837890625 85.04780578613281 113968.140625 85.07604217529297 21607.255859375 85.08423614501953 13961.015625 85.1011962890625 38620.94140625 86.00589752197266 10860.5517578125 88.07566833496094 19180.41015625 89.05972290039062 13714.6396484375 92.21452331542969 10108.380859375 95.06044006347656 80615.28125 95.08561706542969 69893.65625 97.07608032226562 62199.796875 97.1011734008789 16127.373046875 98.06008911132812 30667.330078125 101.07093048095703 10861.908203125 102.05504608154297 530180.75 103.0584487915039 61099.43359375 104.05301666259766 38628.4609375 108.18521881103516 9020.33203125 109.10124206542969 24472.771484375 110.06007385253906 16968.396484375 112.07964324951172 8052.275390625 112.0870361328125 270525.65625 113.0710220336914 21689.890625 114.10270690917969 34687.515625 115.08673858642578 96799.8828125 116.07072448730469 84045.4296875 118.07098388671875 7460.42041015625 124.26109313964844 7967.79541015625 125.10574340820312 8229.9775390625 127.08660125732422 14779.451171875 129.1023712158203 149749.796875 130.05003356933594 99622.8828125 130.09747314453125 44783.45703125 132.01158142089844 14268.5693359375 133.03189086914062 29954.138671875 133.08590698242188 17609.13671875 140.08203125 13577.6728515625 144.6738739013672 8998.3369140625 147.11282348632812 8598.287109375 148.06053161621094 202260.515625 149.06390380859375 28824.7109375 150.05836486816406 45133.75390625 156.0479736328125 10130.546875 156.0655059814453 15204.556640625 158.0924530029297 83177.015625 175.11903381347656 75107.234375 177.2321014404297 8943.0869140625 178.05868530273438 10942.142578125 202.05335998535156 13094.921875 221.09580993652344 8287.3095703125 240.3566436767578 8251.3759765625 244.0747528076172 12592.4892578125 248.04815673828125 9083.111328125 259.09259033203125 10339.69140625 261.1019592285156 15435.1044921875 296.88385009765625 10070.6220703125 306.3769226074219 8418.2333984375 312.3265380859375 47199.19140625 337.05853271484375 10133.2978515625 366.3370666503906 78043.765625 367.3403625488281 178483.59375 396.3473815917969 11232.0439453125 397.35052490234375 34144.5859375 406.3783264160156 10431.330078125 406.95916748046875 8267.6533203125 410.3626708984375 23077.078125 423.3581237792969 13599.9755859375 423.39501953125 29172.84375 424.3414001464844 37858.41796875 425.3460693359375 129959.484375 434.37353515625 9541.1689453125 436.33929443359375 12600.521484375 451.4007568359375 64423.890625 452.38623046875 12329.5126953125 468.3888854980469 14055.0478515625 469.41119384765625 82852.6015625 516.3910522460938 90205.796875 530.40234375 9647.1171875 554.4085083007812 23396.7890625 563.3782348632812 8024.8955078125 572.38916015625 19125.373046875 572.4205932617188 1897690.625 572.463623046875 228060.8125 573.3985595703125 100169.109375 573.4246826171875 26590.44140625 598.0071411132812 8376.94140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1G PEPMASS=572.420715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1G SCANS=2459 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-8500190000-5737f289004d6bb662d6 MS2_EXPLAINED_INTENSITY=0.596 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.49226379394531 2852.650634765625 63.602439880371094 20044.490234375 68.04949951171875 3474.85546875 68.885498046875 3053.6435546875 69.06987762451172 5185.92138671875 70.06517791748047 177194.46875 71.0492172241211 14909.12890625 71.0855941772461 8372.3203125 72.08082580566406 11641.4228515625 72.95487976074219 2895.72998046875 76.02156829833984 3720.949951171875 81.06985473632812 4283.30322265625 82.97654724121094 3532.636474609375 83.08565521240234 4015.274169921875 83.9705810546875 2841.572021484375 84.04443359375 5906.2060546875 84.08081817626953 92526.8828125 85.07608795166016 5351.03662109375 85.10118865966797 9180.193359375 86.09658813476562 6841.38916015625 88.07567596435547 3047.617431640625 89.05976867675781 20165.044921875 91.70014190673828 2757.89697265625 92.2255630493164 2893.69775390625 93.72672271728516 2822.613037109375 95.06048583984375 15087.94921875 95.0855484008789 5790.68994140625 97.07606506347656 11391.4482421875 98.06011962890625 5731.78564453125 98.96039581298828 2592.041015625 105.0699462890625 10935.66015625 108.70879364013672 2946.342529296875 112.0870590209961 59478.05078125 113.07099151611328 4768.263671875 114.10269927978516 11762.4248046875 115.08673858642578 21977.845703125 116.07073211669922 16672.4453125 122.0273666381836 3160.724609375 129.10238647460938 65861.7578125 130.09765625 16389.708984375 132.0812225341797 3386.04345703125 133.0860137939453 11144.072265625 137.59202575683594 3163.037841796875 140.08180236816406 3520.646484375 146.74981689453125 3094.90869140625 158.092529296875 22688.720703125 164.07427978515625 5296.56396484375 175.11917114257812 13715.58203125 206.8279571533203 3080.3037109375 242.174072265625 3174.304931640625 254.5860595703125 3194.2177734375 256.26385498046875 8141.755859375 261.10198974609375 7159.49853515625 263.458740234375 2946.263427734375 298.96197509765625 2912.711181640625 347.1036682128906 2958.8408203125 354.30035400390625 9210.4462890625 374.5363464355469 2916.607177734375 378.3122863769531 4050.153564453125 395.3387451171875 12997.4814453125 396.3223571777344 3654.033203125 397.3206787109375 4131.673828125 413.3490905761719 29557.69921875 415.2546081542969 5653.6572265625 423.3945007324219 18291.775390625 533.279296875 3209.283447265625 535.3018798828125 3208.59716796875 548.0859375 3374.11669921875 572.420654296875 450615.75 573.4231567382812 6984.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1H PEPMASS=572.420471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1H SCANS=3654 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-6300090000-1ef49e4eb3ff2ba04f7a MS2_EXPLAINED_INTENSITY=0.5039 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.60249710083008 172545.921875 65.56507873535156 8175.55810546875 67.0542984008789 52130.4609375 68.04952239990234 15752.8984375 69.06997680664062 25431.056640625 69.99897766113281 8237.3037109375 70.0652084350586 1171628.75 70.10916900634766 8514.87890625 71.0492172241211 49923.12890625 71.06034088134766 12479.033203125 71.08563232421875 85783.8515625 71.13207244873047 7457.76318359375 72.08085632324219 80264.9453125 73.06497955322266 11135.3203125 74.06007385253906 14685.3583984375 76.0216293334961 704518.3125 79.78177642822266 8024.3056640625 80.11300659179688 8465.22265625 81.06993865966797 51841.1640625 83.08558654785156 23856.095703125 84.04446411132812 133156.34375 84.08084106445312 103283.125 84.53771209716797 7535.73681640625 85.04779052734375 22115.0546875 85.07612609863281 16374.80859375 85.10124969482422 46470.0625 86.99006652832031 9200.03515625 88.07567596435547 19117.365234375 89.05976867675781 16829.607421875 92.87553405761719 7705.84521484375 95.0604248046875 53023.453125 95.08565521240234 72219.3359375 96.7536849975586 8937.537109375 97.07616424560547 28542.15234375 97.60868835449219 8155.13037109375 98.06007385253906 12533.78515625 99.404541015625 8164.64111328125 100.02175903320312 14921.05859375 102.05509948730469 68816.9140625 104.01665496826172 39243.484375 107.4521484375 8087.3779296875 109.1012954711914 17996.5234375 109.85807800292969 7746.66748046875 111.18746948242188 8203.296875 112.08708953857422 165806.21875 113.07112884521484 26569.17578125 114.10261535644531 38811.18359375 115.0867919921875 136026.359375 116.07081604003906 319112.46875 129.10238647460938 78207.8984375 130.09768676757812 73202.9140625 139.08668518066406 15865.0146484375 141.1023406982422 15706.765625 143.08197021484375 8418.326171875 146.03855895996094 88798.8984375 148.06057739257812 38598.1796875 156.04788208007812 21228.88671875 158.0926055908203 240026.96875 159.07656860351562 18244.318359375 166.097900390625 13396.3486328125 175.1191864013672 322515.9375 184.826171875 9478.806640625 185.09231567382812 36447.8515625 191.9890594482422 8518.609375 195.66285705566406 8735.615234375 198.06968688964844 21754.556640625 201.8949737548828 8006.80029296875 202.05337524414062 29320.24609375 210.087646484375 11691.185546875 210.11129760742188 18959.478515625 215.04881286621094 9151.2138671875 216.08033752441406 8999.3203125 219.0805206298828 14612.0791015625 243.09112548828125 10977.306640625 244.07559204101562 19787.462890625 254.50331115722656 8150.87890625 257.9862976074219 8773.7373046875 261.10235595703125 23896.072265625 276.9330749511719 8706.5234375 289.9455261230469 8972.9912109375 330.4759216308594 9246.0966796875 339.3370666503906 11389.7099609375 353.2459716796875 7521.02197265625 363.3376159667969 20287.166015625 367.34027099609375 15938.51953125 398.30975341796875 20785.6875 417.3840637207031 11486.642578125 423.3955993652344 14330.9375 425.3465270996094 11315.3095703125 516.3912963867188 11397.92578125 520.4226684570312 24510.90625 531.0040893554688 10290.71484375 536.40771484375 10044.638671875 538.4334716796875 26240.435546875 554.4092407226562 26065.517578125 572.2371215820312 8909.7734375 572.3630981445312 22067.140625 572.4208984375 4322277.0 572.467529296875 75952.9921875 572.4810791015625 11442.802734375 573.4242553710938 88307.9140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1I PEPMASS=598.453487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C31H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)35-25(20-19-24-34-31(32)33)29(40)36-26(30(41)42)22-23-28(38)39/h25-26H,2-24H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-/m0/s1 INCHIAUX=SBYHKUFCHBBREC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1I SCANS=3186 ADDUCT=[M+H]+ EXACTMASS=597.44653 FORMULA=C31H59N5O6 SPLASH=splash10-0002-6400090000-8f693af248cc684ac236 MS2_EXPLAINED_INTENSITY=0.5563 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.45811462402344 139599.453125 66.4950942993164 2478946.25 67.0543212890625 481070.46875 68.04961395263672 436085.34375 69.06988525390625 278975.625 70.065185546875 21125858.0 71.04920959472656 938633.625 71.0855712890625 663176.0625 72.08086395263672 1910205.875 81.06991577148438 423060.1875 82.77931213378906 149200.203125 83.08556365966797 272540.53125 83.85665130615234 136763.734375 84.04280853271484 230715.46875 84.04446411132812 8331575.0 84.77143096923828 144637.484375 85.0284423828125 500687.71875 85.07616424560547 714216.0 85.10128784179688 498297.875 85.60244750976562 126074.3125 87.54197692871094 140332.0 88.07581329345703 465475.78125 91.40989685058594 132916.484375 95.06047058105469 1999313.75 95.08563232421875 543231.0625 97.07611083984375 1492973.5 98.06011199951172 797948.5625 99.09173583984375 152324.296875 102.05506896972656 5428326.5 106.29755401611328 176747.125 106.9062271118164 115327.96875 109.10142517089844 370791.65625 112.08709716796875 6237082.5 113.07115936279297 763476.3125 114.10279083251953 1486538.375 114.43795776367188 141272.96875 115.08674621582031 3223608.25 116.07078552246094 3759849.5 126.07304382324219 154390.0 129.0659942626953 217507.671875 130.0500946044922 651377.8125 130.09767150878906 1760817.25 140.0819091796875 323491.0 141.06600952148438 204676.15625 148.06065368652344 577753.625 154.06130981445312 420816.78125 157.1085662841797 464152.9375 158.09259033203125 3085753.0 158.09674072265625 192676.921875 164.72549438476562 161260.4375 175.11915588378906 3871564.25 180.28079223632812 136892.109375 181.09727478027344 146816.421875 182.08132934570312 392479.96875 206.0924530029297 188264.046875 216.6273651123047 175224.921875 224.1033172607422 350332.03125 224.59310913085938 141688.828125 227.10284423828125 236454.28125 241.12948608398438 388727.96875 245.11358642578125 227163.90625 252.0982666015625 410021.9375 269.1246032714844 197553.71875 270.1089172363281 201016.671875 287.135498046875 949909.8125 312.3262023925781 960203.625 316.11199951171875 162316.359375 335.4680480957031 162886.109375 375.58251953125 146766.0625 390.3836669921875 186157.296875 406.378173828125 232847.1875 410.3636169433594 570180.25 421.8186340332031 133107.28125 434.3729248046875 179866.1875 451.4013977050781 972918.4375 461.0377502441406 167148.6875 469.4114685058594 2351023.25 572.2557983398438 158369.59375 590.7437744140625 168145.96875 598.4541015625 61510200.0 599.4574584960938 794883.625 611.2568359375 174100.71875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1J PEPMASS=597.469829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H60N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(39)36-25(20-19-24-35-31(33)34)29(40)37-26(30(41)42)22-23-27(32)38/h25-26H,2-24H2,1H3,(H2,32,38)(H,36,39)(H,37,40)(H,41,42)(H4,33,34,35)/t25-,26-/m0/s1 INCHIAUX=APKUENJYLIJYOC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1J SCANS=3056 ADDUCT=[M+H]+ EXACTMASS=596.46252 FORMULA=C31H60N6O5 SPLASH=splash10-0002-6400090000-5cf050d7e18d709ff9a7 MS2_EXPLAINED_INTENSITY=0.5536 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.96662902832031 185183.453125 66.38574981689453 2733297.0 66.48222351074219 166347.09375 67.05423736572266 443087.4375 68.04954528808594 555939.625 69.06988525390625 416154.75 70.06519317626953 21694598.0 70.0669937133789 237821.421875 70.08151245117188 167998.90625 71.04922485351562 1364887.75 71.0855941772461 997573.5625 72.08084869384766 2424965.0 74.10893249511719 167580.265625 77.39989471435547 195010.9375 78.94415283203125 179941.375 80.29891967773438 169787.34375 81.06993103027344 526304.5625 83.06047821044922 962634.6875 83.08563232421875 275486.15625 84.0444564819336 7695256.5 84.08086395263672 442578.28125 84.53606414794922 183563.296875 85.07611083984375 654470.5625 85.10136413574219 516425.375 85.98521423339844 162983.84375 87.09161376953125 207637.546875 87.29956817626953 193637.734375 87.90557861328125 176150.203125 88.07583618164062 286250.5625 95.06044006347656 1882775.75 95.08556365966797 524674.875 97.0761489868164 2122802.5 98.06011962890625 799788.375 98.44181060791016 190902.203125 99.09185028076172 277514.96875 101.07107543945312 1718322.375 101.83544921875 187001.515625 102.05510711669922 343032.59375 102.1092529296875 169787.125 110.07122039794922 196051.171875 112.08708190917969 8288157.5 113.0710220336914 676594.375 114.10277557373047 2094853.375 115.08678436279297 4094806.0 116.0707778930664 2511717.75 118.2039566040039 170831.375 125.9473876953125 175846.859375 127.15399169921875 168238.9375 129.06581115722656 182944.265625 129.79234313964844 193940.03125 130.05006408691406 4521064.5 130.09765625 1254753.0 140.08200073242188 798465.625 141.06591796875 235656.421875 143.04063415527344 182284.859375 147.07664489746094 2363233.5 157.108642578125 524355.0625 158.092529296875 3224821.0 171.57003784179688 163093.640625 175.11915588378906 2607903.75 181.0976104736328 217853.671875 183.42091369628906 180504.640625 186.65716552734375 160710.59375 189.00914001464844 177559.828125 209.09193420410156 250002.015625 219.1569366455078 177907.859375 224.1032257080078 414370.15625 227.1028289794922 407325.84375 227.38612365722656 174224.875 232.5531768798828 205661.6875 241.1297149658203 318777.3125 243.145263671875 173721.03125 244.1292266845703 178091.390625 252.09803771972656 700004.5625 255.6243896484375 171371.921875 268.63427734375 165248.96875 269.12481689453125 479242.8125 285.3056335449219 183900.765625 286.1513671875 766430.375 288.7850646972656 234359.953125 291.79632568359375 204720.203125 312.3266906738281 2219218.5 336.39190673828125 173696.046875 406.37847900390625 228251.03125 409.3793640136719 336086.71875 410.3633117675781 942692.875 451.4011535644531 1848068.5 452.3858642578125 497316.625 469.41162109375 3177966.75 537.7383422851562 174229.6875 541.5087280273438 172689.65625 580.4434814453125 798376.4375 584.3094482421875 184606.34375 597.47021484375 66694644.0 597.6828002929688 186472.5 598.47265625 614875.0 603.6331787109375 210357.703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1K PEPMASS=526.432614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1K SCANS=2426 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-8400090000-71e716494c57bf2a5557 MS2_EXPLAINED_INTENSITY=0.5874 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.28956604003906 11797.7294921875 56.891014099121094 11541.9462890625 57.06993103027344 168810.4375 57.19598388671875 18149.189453125 57.86055374145508 14478.2998046875 58.492671966552734 236438.71875 60.05567932128906 171212.03125 61.498878479003906 13233.0087890625 61.9783821105957 12439.6875 63.594520568847656 11380.30078125 67.05428314208984 55796.08984375 68.04953002929688 47186.48828125 69.06988525390625 66919.0 70.0651626586914 2305897.75 71.04916381835938 130716.4296875 71.08557891845703 106179.90625 72.080810546875 231605.625 73.22889709472656 12814.7841796875 78.34966278076172 12964.98828125 81.06986999511719 57264.0 81.29822540283203 16678.677734375 83.08555603027344 17598.2578125 83.35295104980469 12271.96875 83.61679077148438 11540.6982421875 83.79240417480469 11494.76171875 85.07603454589844 55842.11328125 85.1012191772461 40988.3203125 86.09647369384766 957382.8125 86.84087371826172 13676.4873046875 88.07566833496094 48471.0390625 94.65166473388672 12752.3232421875 95.0604476928711 213180.046875 95.0855941772461 70904.015625 96.08091735839844 12418.3134765625 97.07611846923828 151767.3125 98.06011199951172 81369.4453125 109.10128021240234 37026.71875 112.08702850341797 742946.4375 112.57169342041016 15199.7099609375 113.07108306884766 84745.609375 114.10269165039062 157832.59375 115.08672332763672 336961.21875 116.07076263427734 292049.46875 123.11692810058594 14177.423828125 130.09764099121094 167143.453125 132.10195922851562 47651.56640625 140.08197021484375 35112.5703125 141.0661163330078 17984.01171875 141.292724609375 17196.19921875 157.10845947265625 35404.06640625 158.09249877929688 412296.21875 166.1226806640625 28120.31640625 175.11903381347656 395749.25 178.59765625 13511.7763671875 183.1492156982422 22556.111328125 192.5908660888672 12858.2890625 199.12551879882812 14476.361328125 208.14437866210938 23294.595703125 212.1283416748047 18867.013671875 225.1712646484375 34997.5 238.2529754638672 15217.18359375 241.624267578125 12179.8623046875 256.2638244628906 172276.203125 271.17669677734375 75474.9453125 288.0726013183594 13176.5537109375 291.1014099121094 14099.63671875 310.3106689453125 26012.576171875 314.47637939453125 15008.3623046875 324.32489013671875 18935.25 350.3165283203125 29581.34375 352.25390625 13611.4599609375 353.31744384765625 28874.791015625 354.30023193359375 115047.7734375 355.94830322265625 14729.4794921875 376.2827453613281 13924.2138671875 378.3114929199219 54687.06640625 387.0940856933594 12929.2314453125 395.33807373046875 103831.8203125 395.362060546875 15460.9833984375 396.3220520019531 63435.9921875 402.0251159667969 14005.7119140625 413.3488464355469 550441.375 423.7356262207031 13732.3515625 508.4216613769531 20170.1796875 526.432861328125 5821478.5 526.4531860351562 30897.044921875 526.484130859375 30791.84375 527.4360961914062 63620.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1L PEPMASS=526.43265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1L SCANS=3458 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-6500090000-52884eefab193781e6a1 MS2_EXPLAINED_INTENSITY=0.5395 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.490421295166016 33768.1953125 57.0699462890625 449537.25 58.49270248413086 519465.9375 60.055694580078125 570619.8125 61.608802795410156 29753.654296875 64.63420867919922 39165.15625 65.63864135742188 35742.9921875 67.05432891845703 151980.78125 69.06993103027344 82409.3515625 70.06519317626953 4132391.25 70.06673431396484 51526.88671875 70.57506561279297 31740.732421875 71.04922485351562 155213.171875 71.08560943603516 399739.0 72.08086395263672 298076.1875 73.06478118896484 38634.09765625 74.02374267578125 56392.03125 75.05535125732422 123524.5390625 75.11295318603516 32033.494140625 76.42127990722656 34191.1484375 81.06997680664062 236708.890625 83.08557891845703 130824.6484375 84.08084106445312 504926.40625 85.07601165771484 51523.21484375 85.10126495361328 190698.265625 88.07579040527344 86013.7578125 95.0604019165039 182858.03125 95.08564758300781 247906.75 97.07610321044922 108492.015625 97.10125732421875 96453.3515625 98.06011962890625 65704.3046875 100.05065155029297 573911.3125 109.10131072998047 147582.84375 110.60415649414062 30116.13671875 112.08708953857422 811225.75 113.07108306884766 89116.1953125 114.10284423828125 159535.109375 115.08676147460938 628059.625 116.07079315185547 1506165.25 125.07132720947266 34065.1875 127.08675384521484 90966.703125 129.10247802734375 199204.203125 130.09765625 334450.28125 140.08193969726562 66988.4765625 143.0818634033203 56573.44921875 144.06556701660156 40888.28515625 144.10208129882812 91774.6953125 147.18309020996094 30048.775390625 152.0817413330078 45941.51171875 158.0925750732422 1267384.75 161.128662109375 145834.515625 170.09263610839844 36216.27734375 172.1083526611328 94757.84375 173.0922393798828 307063.5 175.11917114257812 1077970.875 179.2003173828125 30982.71484375 191.67434692382812 35823.390625 197.10385131835938 41537.29296875 198.0874786376953 157897.890625 215.11422729492188 108206.1640625 232.14073181152344 64372.796875 237.00949096679688 29858.96484375 291.3958435058594 32724.345703125 295.2994384765625 64815.5390625 324.3257751464844 48336.765625 352.3214111328125 77993.5234375 409.99371337890625 35708.99609375 469.6669921875 31747.072265625 522.0516967773438 35554.0625 526.43310546875 12758785.0 526.4555053710938 279511.9375 527.4365234375 262828.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1M PEPMASS=526.432739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1M SCANS=3271 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-8400090000-39476cf01aa94cca9402 MS2_EXPLAINED_INTENSITY=0.5759 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06995391845703 707246.75 58.492706298828125 836382.3125 58.71446990966797 55140.6484375 60.05571746826172 426108.1875 65.99337005615234 57677.5546875 66.39738464355469 51314.47265625 67.0542984008789 229594.09375 68.04955291748047 157812.4375 69.06993103027344 131448.6875 70.06519317626953 9430114.0 71.04920959472656 552299.5 71.08558654785156 433243.71875 72.0808334350586 720369.5 81.04459381103516 56882.453125 81.07002258300781 271948.875 83.08557891845703 87827.7578125 83.251953125 55383.3359375 84.08081817626953 120592.796875 85.03964233398438 82659.2109375 85.0760498046875 252916.640625 85.10123443603516 234710.6875 88.07575988769531 171266.921875 88.2818374633789 61939.88671875 95.06048583984375 1056816.0 95.08562469482422 242202.59375 97.07614135742188 918626.4375 98.06019592285156 355259.6875 101.2047348022461 52385.2890625 106.04981994628906 50125.0859375 109.10132598876953 123965.375 110.0600814819336 280297.15625 112.08709716796875 3191140.5 113.07106018066406 319334.5625 114.10269927978516 621747.0 115.0868148803711 1248317.375 116.07080841064453 223695.796875 124.08695983886719 62423.1171875 127.08682250976562 140600.0 130.09764099121094 422501.59375 131.69235229492188 55776.84375 141.0661163330078 66967.1015625 151.44671630859375 57355.72265625 152.0819549560547 146479.609375 155.0819549560547 82461.890625 156.06568908691406 636598.9375 158.09249877929688 399146.84375 169.108642578125 96207.5234375 169.19569396972656 52829.51953125 172.10830688476562 581446.5625 173.09228515625 622714.125 175.11911010742188 276803.6875 196.9928741455078 46636.9921875 198.0875701904297 200420.734375 203.4454345703125 53835.0078125 215.11407470703125 694416.125 232.1409912109375 59167.1640625 312.32623291015625 611690.6875 317.9475402832031 53636.1640625 322.4797668457031 56348.9921875 338.5456237792969 65446.86328125 348.36273193359375 68459.9140625 389.3954772949219 51765.296875 401.5404357910156 55891.8359375 406.3797607421875 154914.640625 410.3631896972656 117663.359375 427.00579833984375 56086.17578125 434.37432861328125 154115.59375 451.40106201171875 391723.53125 467.38519287109375 110335.59375 469.4109802246094 298722.75 509.4069519042969 74063.9296875 526.43310546875 19602908.0 527.4353637695312 138774.359375 529.88427734375 57435.37890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1N PEPMASS=606.469655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1N SCANS=2706 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0a4i-6800209000-3ea9afa57aa193cb30a2 MS2_EXPLAINED_INTENSITY=0.6385 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05431365966797 427525.875 67.38581848144531 2353714.5 68.0495376586914 413507.3125 69.07003021240234 226690.53125 70.06520080566406 18688976.0 71.04923248291016 1028599.4375 71.08563232421875 984406.875 72.08084869384766 2885330.75 72.53174591064453 137324.484375 74.02375793457031 150158.734375 79.71036529541016 143323.296875 80.07646942138672 147170.609375 81.0699462890625 494305.0 82.30300903320312 152806.453125 83.06045532226562 2107629.25 83.08570861816406 347145.78125 84.36544799804688 168503.484375 85.07630920410156 276073.875 85.10124969482422 403481.21875 87.15579986572266 198060.171875 93.0447998046875 1455140.875 95.06046295166016 3144116.25 95.08564758300781 577273.4375 97.07611083984375 1838359.125 97.10134887695312 195701.5 98.06013488769531 229714.96875 107.19510650634766 146347.171875 107.62482452392578 145644.9375 109.10136413574219 259292.921875 110.06932830810547 173794.28125 110.07144165039062 20658894.0 112.08710479736328 6470901.0 113.07113647460938 342015.4375 114.10277557373047 2645451.5 115.08677673339844 2965103.25 116.07077026367188 2892436.0 122.07144927978516 215670.828125 125.07154846191406 152171.265625 130.09771728515625 2057731.0 136.05087280273438 165980.25 138.53610229492188 147837.21875 140.08200073242188 505870.625 146.51268005371094 145125.578125 156.07691955566406 7068968.5 157.10858154296875 428516.21875 158.09259033203125 4501407.5 165.09677124023438 149067.21875 165.35867309570312 154710.5625 172.0087432861328 144196.765625 175.11917114257812 2835868.5 208.501220703125 154156.890625 217.10874938964844 450508.96875 243.9791717529297 146867.109375 277.1414489746094 201271.140625 295.1520080566406 219628.4375 312.326416015625 518762.71875 348.9477844238281 153683.09375 360.2617492675781 151051.84375 366.37396240234375 244539.3125 390.3833923339844 310394.8125 391.36846923828125 153846.59375 397.0887145996094 167641.25 401.1529846191406 151567.953125 409.3798522949219 348666.59375 410.3634338378906 1704354.375 451.4011535644531 2753089.75 452.3847351074219 669341.125 469.3898010253906 326675.40625 469.41162109375 10286543.0 486.70904541015625 158303.859375 522.6981201171875 166592.90625 522.9088745117188 150568.34375 545.4067993164062 173493.296875 588.4610595703125 473107.0625 589.4432373046875 1002629.5 606.4705200195312 57377576.0 607.4725952148438 206437.84375 632.6863403320312 144866.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1O PEPMASS=606.469966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1O SCANS=2832 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0bt9-3900008000-296eb289853b54eac57f MS2_EXPLAINED_INTENSITY=0.5894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.38578796386719 1448574.125 68.049560546875 181215.3125 70.06517791748047 6420125.0 71.04922485351562 101681.8984375 71.57404327392578 72212.59375 72.080810546875 509281.09375 77.88500213623047 91985.4921875 81.0448226928711 229531.40625 82.05257415771484 83243.5625 83.06044006347656 2937987.75 89.77275848388672 68547.2890625 90.65339660644531 74154.609375 93.04479217529297 2343337.0 95.06045532226562 1310890.875 95.08563232421875 127732.4453125 97.0761489868164 260421.59375 98.05997467041016 104697.296875 103.76524353027344 84682.15625 110.06636810302734 89818.1953125 110.0713882446289 25289054.0 111.05541229248047 146019.171875 112.08708953857422 1282770.875 113.07112884521484 86182.0625 114.1026611328125 426442.53125 115.08678436279297 562943.375 116.07079315185547 1604907.25 121.03965759277344 153236.5625 123.0555191040039 221925.28125 123.38264465332031 78866.8984375 130.09768676757812 1075379.5 137.08236694335938 105557.6328125 140.08201599121094 131001.25 155.093017578125 262255.6875 156.07693481445312 742086.75 157.1085968017578 278056.34375 158.09254455566406 1559975.5 161.91348266601562 67926.390625 175.1190948486328 3887146.5 180.08807373046875 350263.78125 191.1563720703125 75560.0390625 229.751708984375 86139.2109375 234.18630981445312 77072.84375 235.11880493164062 174503.203125 250.13043212890625 130051.9140625 252.14537048339844 114981.921875 278.1253356933594 218061.015625 278.4845886230469 74622.21875 295.1517639160156 147002.765625 305.8710632324219 81204.8671875 312.1788330078125 74058.2734375 312.32666015625 86404.4296875 394.9710998535156 84864.109375 404.36376953125 271794.21875 426.7666015625 80831.921875 432.35931396484375 162111.296875 451.40191650390625 223530.09375 469.41082763671875 710799.625 496.7763671875 79851.5546875 546.437744140625 99319.0234375 550.8953857421875 78532.0703125 588.46044921875 382942.34375 589.4434814453125 418600.9375 606.470458984375 35962428.0 607.473388671875 382560.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1P PEPMASS=582.495113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(38)36-27(23-22-25-35-32(33)34)30(39)37-29(31(40)41)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)(H4,33,34,35)/t26-,27-,29-/m0/s1 INCHIAUX=CXAMZVWZAUUXAV-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1P SCANS=4031 ADDUCT=[M+H]+ EXACTMASS=581.48801 FORMULA=C32H63N5O4 SPLASH=splash10-001i-6300090000-e66ec61a13e8bac18179 MS2_EXPLAINED_INTENSITY=0.5175 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.7219009399414 5501979.5 67.05426025390625 741863.625 68.04948425292969 512810.15625 69.06991577148438 1546012.625 70.06517791748047 37025260.0 71.0492172241211 2165586.75 71.08557891845703 1859273.625 72.08082580566406 2983085.5 73.1356430053711 275605.53125 74.47925567626953 266855.34375 78.35980224609375 345021.84375 81.06991577148438 980806.625 83.08558654785156 678392.1875 85.07608032226562 821318.0 85.10118865966797 522785.0 86.09648132324219 31434394.0 88.07576751708984 673422.25 95.06050109863281 2244921.0 95.0855941772461 1225154.5 97.07612609863281 2417911.75 98.06013488769531 1266022.75 100.57708740234375 308715.875 109.10135650634766 281181.40625 112.08707427978516 11309029.0 113.07110595703125 1209978.875 114.10272216796875 2792068.0 115.07353210449219 320404.71875 115.08675384521484 4883860.5 115.09449005126953 277703.6875 116.07080078125 7336351.0 118.29463958740234 292987.4375 123.11711883544922 397750.21875 125.53762817382812 286961.625 130.09762573242188 3480227.75 132.10211181640625 616544.3125 133.09716796875 413699.34375 134.52737426757812 248910.703125 137.32687377929688 268669.78125 140.67332458496094 304773.90625 141.60594177246094 302017.78125 154.2342987060547 266976.6875 156.11328125 915369.6875 157.1085968017578 716464.875 158.09254455566406 6621904.0 175.11903381347656 10878732.0 175.22320556640625 291397.46875 179.4102325439453 316476.15625 181.9733123779297 276036.9375 183.1492919921875 571955.3125 200.58998107910156 310479.59375 220.89247131347656 257798.15625 223.92495727539062 304379.125 225.1714324951172 328605.59375 227.38804626464844 395153.3125 228.1707000732422 420421.78125 251.9415740966797 288122.34375 269.9022216796875 300073.75 271.17681884765625 714018.375 312.3265380859375 2007717.125 336.1402893066406 297933.3125 337.118896484375 354985.25 345.0417175292969 276574.71875 348.5252380371094 291370.3125 380.3898620605469 396789.78125 390.3863220214844 310447.8125 406.37969970703125 466160.125 409.2254943847656 265565.09375 409.37939453125 595390.625 410.3632507324219 1185187.625 420.133544921875 294756.75 434.3741149902344 726813.75 451.40081787109375 1157327.5 452.38519287109375 879517.125 469.4115295410156 7406435.0 469.4313049316406 567537.8125 582.4955444335938 136898064.0 583.5006103515625 447439.09375 591.7254638671875 314458.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1Q PEPMASS=597.50604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1Q SCANS=2691 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-000t-7400090000-121d0941717b4a465318 MS2_EXPLAINED_INTENSITY=0.5494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.38980102539062 2472463.25 67.05432891845703 608367.0 68.63601684570312 146455.140625 70.06517791748047 10826881.0 71.04918670654297 212993.890625 71.08556365966797 431024.65625 72.08084106445312 1079162.5 76.31015014648438 142592.3125 81.06991577148438 187127.828125 82.06519317626953 399468.59375 82.8403091430664 128134.234375 84.080810546875 31874100.0 84.1872787475586 147808.546875 85.06484985351562 287335.65625 88.74789428710938 135920.8125 95.06046295166016 133522.1875 95.08567810058594 150116.53125 97.07611083984375 506605.53125 98.06022644042969 178179.765625 101.10736083984375 590928.8125 109.10128784179688 128925.8046875 109.28062438964844 152184.0 111.09184265136719 310355.125 112.07575225830078 387811.15625 112.08705139160156 1311229.875 113.07107543945312 302822.8125 114.10272979736328 1007338.3125 115.08677673339844 719817.9375 116.07076263427734 3339028.75 117.80265045166016 147158.296875 122.47164154052734 126951.9453125 129.10240173339844 10626795.0 130.0864715576172 424398.96875 130.09765625 1523873.875 132.36715698242188 132984.734375 140.60433959960938 141253.828125 147.11268615722656 189187.875 154.09765625 411299.625 154.6483917236328 138089.0 157.10855102539062 210034.5 158.09251403808594 2311736.25 171.08206176757812 154862.65625 175.1190948486328 6920320.0 175.256103515625 140300.15625 185.10316467285156 160138.609375 217.41976928710938 160553.734375 221.10255432128906 125874.375 223.96820068359375 130172.734375 224.13941955566406 133585.5 252.13449096679688 224118.703125 286.1888732910156 221233.1875 300.6965637207031 128575.40625 306.3752746582031 122999.7734375 312.326416015625 296886.59375 313.2355041503906 134056.28125 350.23614501953125 144624.375 399.23272705078125 129866.921875 410.36163330078125 174319.046875 423.39111328125 125936.7421875 425.2084045410156 134422.421875 434.8756103515625 141260.890625 469.4117736816406 800224.375 501.60882568359375 146037.15625 573.845703125 151070.28125 580.480224609375 457527.375 597.4447021484375 258314.1875 597.5064697265625 60671992.0 598.5109252929688 379766.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1R PEPMASS=597.506141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1R SCANS=2591 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-0002-5300190000-a54252ad38e3c8f2783a MS2_EXPLAINED_INTENSITY=0.5469 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.3897933959961 2075191.75 67.0542984008789 420215.65625 68.04951477050781 240719.59375 69.06988525390625 140581.8125 70.065185546875 16005478.0 70.49910736083984 107061.9765625 71.04924011230469 844886.375 71.08563232421875 497688.1875 72.08084869384766 1727801.0 74.02365112304688 121838.3515625 80.2349624633789 109949.0703125 81.06991577148438 356719.3125 83.04754638671875 99692.0859375 83.08553314208984 217779.390625 84.0808334350586 8174441.0 85.0760726928711 504622.71875 85.10123443603516 247028.765625 88.07575225830078 303851.5625 95.06047821044922 1101230.125 95.08557891845703 581582.375 96.04454803466797 168619.0625 97.07613372802734 962190.0625 97.10121154785156 151196.59375 97.87154388427734 116025.6953125 98.06018829345703 567485.625 109.10142517089844 165673.8125 112.08707427978516 5062862.0 113.07110595703125 321231.375 114.10275268554688 1164559.0 115.0867919921875 2790236.25 115.08893585205078 71481.3046875 116.0707778930664 1829182.625 119.17533111572266 117433.28125 124.74734497070312 104093.0859375 127.91485595703125 104775.3515625 129.10240173339844 1105133.5 130.08645629882812 1827633.125 130.09764099121094 904534.625 140.08200073242188 259241.078125 141.8267364501953 96189.1796875 147.1129150390625 625317.8125 156.1859588623047 105117.6484375 157.1085968017578 473101.46875 158.0925750732422 2533690.75 175.11911010742188 1660738.625 191.1179656982422 238620.359375 208.14471435546875 129606.0625 243.31265258789062 100474.4296875 286.1872863769531 289039.78125 312.3263244628906 800954.5 349.2699890136719 113250.3359375 408.3951416015625 137681.65625 409.3802490234375 238833.578125 410.36297607421875 874554.625 412.8849792480469 109062.3359375 451.4009094238281 864642.1875 452.3852233886719 504292.1875 469.4114990234375 8611998.0 469.433837890625 175237.0625 489.5350646972656 107571.46875 553.9927978515625 105936.078125 579.4969482421875 196253.546875 580.4794311523438 687690.125 597.5065307617188 52214324.0 598.5086059570312 901427.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1S PEPMASS=616.479248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1S SCANS=3951 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-014i-5400109000-0ecb87e524c9e9e2ce2c MS2_EXPLAINED_INTENSITY=0.5499 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.42740631103516 192741.453125 67.05428314208984 579698.25 67.2874984741211 200589.921875 68.04954528808594 771659.1875 68.4979476928711 3592002.25 69.7776870727539 222034.0625 70.0651626586914 30363686.0 71.04920196533203 2039579.875 71.08557891845703 1130886.875 72.08082580566406 2661320.0 73.2198486328125 204569.328125 74.02371978759766 288329.25 81.06989288330078 810683.1875 82.61357116699219 218847.953125 83.08545684814453 343782.0 83.65705871582031 234572.75 85.07608795166016 1525786.25 85.1012191772461 881527.25 87.08555603027344 201774.0625 88.07572937011719 495662.25 89.05973052978516 735336.625 91.05425262451172 625983.125 95.06043243408203 2888201.25 95.08561706542969 689948.0 97.07606506347656 1879572.625 97.10132598876953 257648.734375 98.06009674072266 798578.0625 99.13140106201172 198627.875 103.05423736572266 658466.4375 104.5292739868164 203692.265625 109.10118103027344 384428.96875 112.0870590209961 12157358.0 113.071044921875 827698.1875 114.10269165039062 2116340.75 114.63768005371094 198158.03125 115.08670806884766 4150352.5 116.07078552246094 3106093.25 120.08089447021484 6480748.0 127.20982360839844 257968.859375 129.0703125 262950.78125 130.09762573242188 1836172.5 133.08592224121094 258852.09375 140.08209228515625 255039.484375 144.8805389404297 200876.359375 157.1083984375 425970.1875 158.09246826171875 4621849.0 166.08645629882812 1067746.5 175.1190948486328 3223608.0 200.107177734375 328418.96875 200.69729614257812 219182.453125 217.13360595703125 386819.96875 233.4921112060547 240776.875 242.12916564941406 288195.375 259.1554260253906 398591.75 262.1553649902344 677980.3125 288.1349182128906 394367.0 305.16107177734375 1662698.875 312.3264465332031 1794008.125 390.3327331542969 240541.046875 406.3793640136719 430284.90625 409.37957763671875 401676.71875 410.363037109375 1670504.875 434.3746032714844 556896.0 451.40069580078125 1727161.875 452.3847961425781 639892.0 457.03790283203125 196492.84375 469.4115905761719 6731106.5 469.4284973144531 188133.1875 503.38275146484375 231454.1875 616.479736328125 83217360.0 617.4830932617188 667458.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1T PEPMASS=616.479495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1T SCANS=4002 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-01b9-2900008000-54b7f020f91dc6acb200 MS2_EXPLAINED_INTENSITY=0.5683 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05427551269531 317775.21875 68.02227783203125 136252.5625 68.0495834350586 166634.671875 68.49796295166016 2515714.25 69.06996154785156 134573.609375 70.065185546875 12883674.0 71.0491943359375 445580.84375 71.08561706542969 704469.8125 72.0808334350586 1026057.625 81.06990051269531 528403.9375 81.9246597290039 126174.6484375 82.06512451171875 173248.6875 85.10121154785156 311669.375 89.17633056640625 138427.203125 91.0542984008789 415465.03125 91.94607543945312 124906.984375 92.69800567626953 133704.265625 93.0699462890625 929219.6875 95.06047821044922 380993.125 95.08560943603516 505229.46875 97.07614135742188 576187.5 98.06005096435547 171990.71875 99.09176635742188 150628.203125 103.05433654785156 2864942.75 108.12767028808594 135776.5 109.1012191772461 248234.640625 112.08707427978516 2065807.125 113.07100677490234 171222.34375 114.10272979736328 1209695.0 115.08671569824219 1474129.75 116.07079315185547 4031653.75 116.07339477539062 230402.78125 118.06538391113281 161427.1875 120.0754165649414 176897.640625 120.08092498779297 45167888.0 120.08704376220703 166985.828125 121.08435821533203 316666.0 124.70884704589844 144005.515625 125.7025375366211 169861.78125 130.09771728515625 1573792.125 131.04922485351562 130463.0703125 133.09727478027344 153608.6875 135.92044067382812 135180.59375 138.16632080078125 138752.734375 140.08224487304688 135482.78125 143.08168029785156 154630.53125 157.10858154296875 163530.40625 158.09255981445312 2995285.5 165.10252380371094 167136.1875 175.11912536621094 5554466.0 181.34239196777344 145250.671875 185.10389709472656 218933.75 190.09759521484375 1473778.25 209.68490600585938 144307.09375 246.97706604003906 133551.546875 260.13995361328125 192262.671875 275.02978515625 134139.59375 281.2774353027344 126889.890625 305.1617431640625 213770.609375 325.40008544921875 128028.3046875 376.31634521484375 134586.15625 381.64996337890625 132844.515625 409.72540283203125 143614.296875 410.36322021484375 138997.328125 414.3731384277344 152797.3125 421.1109619140625 162655.1875 437.40618896484375 152900.703125 438.1387939453125 132304.25 441.3860778808594 186798.25 442.36834716796875 306819.875 445.9615783691406 131904.875 469.41107177734375 287592.28125 521.8992309570312 134710.984375 567.5438842773438 123519.3359375 582.7919921875 138076.0 598.4699096679688 304020.71875 616.41357421875 447700.375 616.4249267578125 208484.015625 616.4798583984375 63046696.0 617.4835205078125 1081236.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1U PEPMASS=598.46759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1U SCANS=4069 ADDUCT=[M-H2O+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-03di-1900010000-fa07d21523df7c524031 MS2_EXPLAINED_INTENSITY=0.7486 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.49364471435547 637955.125 68.04960632324219 169653.15625 70.0652084350586 2347189.75 71.04411315917969 107762.2734375 71.06858825683594 277585.71875 71.16107940673828 101036.9921875 72.24313354492188 117906.4609375 80.49346160888672 104546.8046875 81.0447998046875 295836.8125 82.05268096923828 253745.3125 83.06045532226562 4857242.5 84.05753326416016 134273.5 84.06383514404297 666219.9375 93.0448226928711 3304176.25 93.96469116210938 124735.515625 94.04817962646484 392692.71875 95.06050109863281 1988873.625 96.06379699707031 517258.90625 98.91334533691406 120374.7265625 99.16392517089844 120439.9296875 100.20711517333984 126430.9609375 101.19317626953125 106234.375 102.34272766113281 126268.046875 103.0544662475586 626106.625 104.05742645263672 139080.734375 110.07141876220703 39496604.0 111.05554962158203 132466.03125 111.06846618652344 1379231.25 111.0748062133789 7085873.0 111.07731628417969 90704.15625 120.08099365234375 7544099.5 121.03971862792969 119720.96875 121.08433532714844 1875930.5 121.08692932128906 193635.625 138.06651306152344 136539.1875 156.07693481445312 16600924.0 157.07418823242188 599342.375 157.08026123046875 3362460.5 159.76515197753906 108153.328125 166.06155395507812 194405.1875 167.1392059326172 116897.4375 212.11839294433594 200664.546875 227.38729858398438 147889.921875 266.15924072265625 119315.1171875 273.2835693359375 124340.3203125 285.1353454589844 310555.125 294.61566162109375 114016.8046875 303.1458435058594 483004.3125 304.1491394042969 492756.5 319.85894775390625 124225.28125 347.4792785644531 129117.546875 364.35693359375 138565.265625 365.361328125 261481.75 378.68035888671875 110611.625 393.35626220703125 209554.703125 404.36419677734375 770353.8125 405.36749267578125 2049828.625 432.3585205078125 1426271.375 433.3623352050781 3935806.75 451.37359619140625 171225.953125 580.4307250976562 797054.5625 598.441162109375 15241550.0 599.4456176757812 456542.125 600.0929565429688 115115.234375 602.608154296875 123276.890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1V PEPMASS=566.4639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(37)35-26(21-19-24-34-31(32)33)29(38)36-25-20-22-27(36)30(39)40/h26-27H,2-25H2,1H3,(H,35,37)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YQEPWPFUTBAELW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1V SCANS=3701 ADDUCT=[M+H]+ EXACTMASS=565.45671 FORMULA=C31H59N5O4 SPLASH=splash10-01b9-8100090000-deda838925750936f041 MS2_EXPLAINED_INTENSITY=0.5083 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05568313598633 1368130.5 62.94065856933594 3999128.25 67.0542984008789 301492.40625 68.04964447021484 679710.875 70.065185546875 83083072.0 70.06747436523438 447924.34375 71.08560943603516 638376.8125 72.08087158203125 517176.75 72.88053131103516 321219.0 73.39108276367188 228484.1875 73.65328979492188 303993.65625 76.12825012207031 297005.90625 83.08552551269531 297566.625 85.1012954711914 326306.78125 87.32479858398438 230217.5625 90.2888412475586 286041.65625 94.8166275024414 252283.109375 95.06062316894531 313566.4375 95.08566284179688 544749.25 97.07611083984375 452471.71875 100.07587432861328 285788.53125 107.89976501464844 251416.046875 108.00823211669922 246557.09375 112.08710479736328 1861232.125 113.07099914550781 355626.6875 114.10281372070312 1281267.375 115.08666229248047 630447.0625 116.07077026367188 1554915.0 118.08260345458984 243522.3125 130.09771728515625 916665.8125 140.08209228515625 1295150.25 158.0925750732422 2403491.5 166.95802307128906 286221.875 175.11915588378906 5612432.0 189.3754425048828 265070.78125 196.9497528076172 264597.0625 210.5116424560547 264954.5 213.92544555664062 279978.40625 236.26463317871094 273622.78125 241.34829711914062 249711.875 255.14524841308594 760629.25 263.4209289550781 289421.0625 265.99102783203125 242478.328125 272.17236328125 298331.28125 280.68511962890625 246621.46875 310.3077697753906 272314.40625 364.3575134277344 516305.875 392.3521728515625 670326.5 425.9787292480469 260144.046875 445.4141845703125 318717.96875 448.82733154296875 239303.578125 449.36767578125 279688.90625 532.38916015625 242181.0 539.1079711914062 285870.6875 566.4644165039062 94212048.0 567.4688110351562 770619.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1W PEPMASS=556.443909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1W SCANS=3102 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-053r-9500050000-a9e86e40b18bc99f1444 MS2_EXPLAINED_INTENSITY=0.706 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05570602416992 35817.5546875 61.82598876953125 366302.59375 61.82723617553711 87123.5234375 63.31426239013672 31783.763671875 67.05428314208984 245535.703125 68.92477416992188 39668.24609375 69.06993103027344 61726.66015625 69.13841247558594 30438.40625 70.02879333496094 244704.0 70.065185546875 999883.0 71.04928588867188 103668.84375 71.08560943603516 225694.21875 71.74761199951172 33651.87890625 72.08085632324219 97093.5390625 76.2319564819336 35916.33203125 81.06993865966797 141565.125 82.065185546875 86070.8828125 83.08568572998047 65106.546875 84.06087493896484 38441.39453125 84.0777816772461 38752.55859375 84.08081817626953 8933055.0 84.08560943603516 26588.203125 84.35111999511719 29636.716796875 85.06484985351562 65150.765625 85.08413696289062 122989.828125 85.1011962890625 60223.27734375 86.09642028808594 30994.0625 86.25293731689453 27926.03125 87.05535888671875 39831.68359375 87.70402526855469 30121.755859375 88.03936767578125 2162324.75 88.04119873046875 50257.01953125 88.04193878173828 40652.3046875 95.06038665771484 83298.6875 95.0855712890625 162941.796875 97.07611083984375 41686.5703125 97.10128021240234 30744.099609375 98.02376556396484 48080.37109375 98.06037139892578 33012.71875 99.87861633300781 27379.521484375 101.10742950439453 148381.46875 105.92313385009766 36431.31640625 106.04975128173828 35843.7734375 111.09174346923828 178134.921875 112.07563781738281 83370.9609375 112.0870590209961 343291.21875 113.07087707519531 40563.765625 113.82086181640625 30588.7578125 114.10270690917969 35858.90625 115.08666229248047 126339.4921875 116.0707015991211 68598.8125 126.96629333496094 32616.2109375 128.07073974609375 60981.94921875 128.60951232910156 36630.75 129.1024169921875 1947941.625 130.08641052246094 2407505.5 130.0977783203125 38457.59765625 132.184814453125 30170.548828125 139.08660888671875 94574.0 144.9139862060547 28792.05859375 147.11294555664062 2789232.5 148.47866821289062 34286.234375 152.39154052734375 29139.650390625 157.09719848632812 128755.234375 158.0926055908203 149750.65625 163.8589324951172 31377.150390625 173.4093475341797 32666.650390625 175.1190185546875 74961.6015625 184.10789489746094 68583.1640625 198.1237335205078 35166.58984375 199.1077117919922 36975.52734375 201.40878295898438 33777.296875 209.0923309326172 178415.375 219.06527709960938 32268.427734375 226.11874389648438 153161.921875 227.38726806640625 35546.37890625 244.1292724609375 97374.1171875 245.11285400390625 45955.40625 245.12359619140625 30963.076171875 262.1401062011719 208553.203125 262.2554931640625 38508.27734375 312.32598876953125 49631.109375 316.7888488769531 29734.92578125 378.3721618652344 111026.5546875 410.3251953125 87488.6640625 410.3608703613281 30384.892578125 451.4017333984375 36861.484375 469.40997314453125 96444.5703125 472.20977783203125 31440.8515625 478.5282897949219 29981.330078125 485.47393798828125 33845.98828125 520.4086303710938 53660.59375 538.421630859375 316601.6875 556.4305419921875 7844478.0 556.4838256835938 85127.921875 557.433349609375 167321.515625 573.2644653320312 31773.162109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1X PEPMASS=556.443392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1X SCANS=3331 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0a4i-8600090000-c75ca2177216e604d0dd MS2_EXPLAINED_INTENSITY=0.5917 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.986724853515625 57384.578125 60.02520751953125 60429.66015625 60.04446029663086 3062285.75 60.055694580078125 1019973.875 61.827239990234375 922972.4375 62.98942947387695 58091.828125 67.05433654785156 399852.8125 68.04953002929688 66633.96875 69.0699462890625 185700.765625 69.16902923583984 60344.51953125 70.02875518798828 85071.8203125 70.065185546875 7357816.5 70.26124572753906 54058.55078125 71.0492172241211 295661.65625 71.08560180664062 448216.53125 71.59381866455078 74091.234375 72.08084106445312 519495.3125 77.24593353271484 54554.5703125 81.06996154785156 284128.125 82.93791961669922 69557.859375 83.06044006347656 137458.546875 83.08557891845703 99625.0390625 84.04444122314453 646934.375 84.07915496826172 78280.6171875 84.0808334350586 3443954.25 85.0842056274414 61552.9453125 85.1012191772461 269376.65625 86.85625457763672 57879.46875 87.05538177490234 69425.7890625 88.03939056396484 245931.765625 89.76517486572266 56598.9609375 89.960205078125 57772.44140625 94.81745147705078 52458.6171875 95.06051635742188 353790.78125 95.0855941772461 333310.28125 97.07615661621094 235371.765625 97.10120391845703 151449.078125 98.06005859375 141019.34375 98.34776306152344 53258.43359375 99.09181213378906 97767.125 100.05060577392578 291504.84375 101.0710678100586 131368.484375 105.06596374511719 131150.171875 108.76632690429688 59554.73828125 109.10133361816406 149250.96875 109.63365173339844 59912.42578125 111.09191131591797 97034.75 112.05084228515625 92580.5546875 112.08707427978516 1290912.5 113.07110595703125 206822.046875 114.05514526367188 78311.328125 114.10281372070312 378599.71875 115.08671569824219 982557.0625 116.07078552246094 1934729.5 120.9115219116211 55602.5546875 121.06973266601562 58594.74609375 121.48536682128906 60765.29296875 129.1024169921875 1787173.125 130.0500030517578 394640.90625 130.06130981445312 583968.3125 130.0865478515625 83584.9296875 130.09765625 633938.0625 135.21002197265625 59275.40625 135.502197265625 59238.4375 138.40892028808594 61053.26171875 139.0867156982422 190336.125 141.06605529785156 155586.671875 141.1025848388672 66742.484375 147.07664489746094 553536.6875 147.1128692626953 110880.453125 147.357666015625 68021.6796875 156.0543975830078 61297.9140625 156.2022247314453 63244.01171875 157.10830688476562 82563.8046875 158.08932495117188 36212.44921875 158.092529296875 1762271.375 163.17868041992188 57959.28125 164.08224487304688 107308.515625 164.5093536376953 66829.9375 166.09805297851562 75056.78125 167.08169555664062 90207.0859375 168.4359588623047 58089.921875 169.30548095703125 59387.93359375 175.11912536621094 2355400.25 175.12655639648438 63243.1953125 182.09263610839844 124226.609375 184.1079559326172 82797.3359375 185.0921173095703 180055.640625 198.0874786376953 114088.6640625 199.1193389892578 78002.0390625 203.10264587402344 76929.40625 210.08749389648438 241127.421875 218.76275634765625 59153.27734375 242.11346435546875 63227.98828125 244.14083862304688 80825.40625 245.1249542236328 173814.90625 262.151611328125 93329.3828125 281.0665588378906 57060.98828125 312.3263244628906 196036.765625 324.2528991699219 55663.375 326.53924560546875 57193.03515625 328.34649658203125 55764.4921875 336.3266296386719 141146.84375 343.133056640625 72060.875 345.39703369140625 64187.33203125 363.3355407714844 75779.5390625 364.3218078613281 120972.921875 388.2539367675781 59657.8046875 405.3839111328125 91482.4453125 410.32696533203125 74042.28125 411.24346923828125 62964.046875 423.3951721191406 596099.375 469.41192626953125 85578.9140625 474.5064697265625 59132.9140625 508.4225158691406 67050.40625 514.3302612304688 74823.1953125 526.4328002929688 81883.828125 528.504638671875 59925.15625 538.4329223632812 275827.15625 556.44384765625 23111752.0 556.49951171875 70966.203125 557.4464111328125 208786.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1Y PEPMASS=578.427577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 3; isobaric peaks in run: 4) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1Y SCANS=3296 ADDUCT=[M+Na]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-03di-2900210000-7c1678e0030027c48bcb MS2_EXPLAINED_INTENSITY=0.8698 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.50875473022461 65473.95703125 62.88525390625 62362.109375 63.61018753051758 55559.0390625 64.26994323730469 314926.8125 68.0495376586914 244770.75 68.35386657714844 64877.40234375 71.08551025390625 84138.9921875 76.86127471923828 63200.6640625 79.58965301513672 55622.83203125 81.0448226928711 393903.15625 81.0698471069336 56192.76953125 81.629638671875 56183.99609375 82.05257415771484 130631.3671875 83.06045532226562 4377683.0 83.5428466796875 60811.76171875 84.04447174072266 1278489.625 84.08082580566406 160487.5625 85.89816284179688 56325.69921875 89.05973052978516 67837.203125 91.73139190673828 58029.48046875 91.95133972167969 61474.9140625 93.0448226928711 3540898.75 94.34040069580078 57304.0546875 95.06048583984375 1545263.75 95.08556365966797 73601.2265625 101.07103729248047 115370.0 102.05501556396484 197948.46875 107.21385192871094 60229.734375 110.04129028320312 112866.703125 110.0713119506836 35793724.0 110.07633209228516 202790.296875 110.10237121582031 67163.703125 111.0553970336914 227544.40625 111.07477569580078 111902.375 121.03987121582031 146688.03125 124.63856506347656 59629.62890625 124.9583511352539 62299.109375 128.4728546142578 57082.484375 129.06602478027344 117090.5 129.1023712158203 75268.5390625 130.05003356933594 641872.6875 130.91824340820312 61951.74609375 132.70736694335938 67735.1171875 134.07908630371094 65242.5 138.17974853515625 64235.921875 147.07655334472656 448855.625 147.21115112304688 62618.828125 150.91517639160156 52233.3671875 155.0928497314453 235716.25 156.07691955566406 2175752.0 159.79803466796875 63617.41796875 167.69403076171875 64518.96875 174.09471130371094 61615.4140625 176.0819549560547 216657.890625 185.9853973388672 55107.36328125 188.03292846679688 70446.703125 221.1033172607422 313567.875 249.09857177734375 278861.90625 266.12481689453125 92454.109375 267.1092529296875 82227.140625 267.8443603515625 58229.421875 284.1360168457031 394418.1875 388.3690185546875 217574.546875 404.3639221191406 3262698.25 432.3589172363281 8462260.0 433.3628845214844 80721.859375 450.37017822265625 169835.96875 560.4172973632812 678831.6875 561.2926025390625 73409.0390625 561.40185546875 677745.75 578.4281616210938 6815025.0 578.4605712890625 158999.296875 578.4684448242188 79831.53125 579.4117431640625 633837.4375 600.0135498046875 66205.0234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW1Z PEPMASS=573.471436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW1Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW1Z SCANS=5289 ADDUCT=[M+NH3+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0w29-0490000000-c232b023a919d36a6edb MS2_EXPLAINED_INTENSITY=0.9554 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.75226974487305 3042.907470703125 63.8093147277832 3356.642333984375 67.05432891845703 6702.205078125 70.06525421142578 5579.66845703125 71.08555603027344 4986.86767578125 73.02861785888672 3212.76513671875 79.05431365966797 9316.208984375 81.0699462890625 11573.8994140625 84.04450225830078 3745.437255859375 87.08846282958984 2682.36181640625 87.1716537475586 3280.90966796875 89.05985260009766 12006.3759765625 89.80924224853516 2689.648681640625 95.08564758300781 5876.1513671875 103.05442810058594 6760.96337890625 105.0699462890625 76709.59375 106.07345581054688 9904.9951171875 106.63219451904297 3404.929931640625 119.0856704711914 7722.88037109375 120.0809326171875 22339.666015625 131.08572387695312 7138.3642578125 133.08612060546875 8562.662109375 133.1013641357422 51544.73828125 134.1046905517578 24179.8125 135.08062744140625 18638.08984375 136.08389282226562 6887.478515625 136.39134216308594 3392.452392578125 137.096435546875 4577.267578125 143.08567810058594 3250.0595703125 145.10147094726562 9344.9228515625 145.70472717285156 3202.704345703125 147.08050537109375 7990.1142578125 147.72219848632812 3812.885009765625 147.7581787109375 2942.10791015625 149.0962371826172 21736.11328125 150.09971618652344 8386.9716796875 157.10150146484375 5464.4912109375 159.08055114746094 9946.3115234375 159.1175079345703 3973.1953125 160.08407592773438 7437.96240234375 160.08837890625 16616.388671875 161.09190368652344 7379.98681640625 161.0962371826172 16824.939453125 162.09957885742188 6522.33837890625 164.1149444580078 2735.79833984375 171.11705017089844 4627.06494140625 172.0885009765625 3852.00244140625 173.0962371826172 21232.169921875 174.0996551513672 8251.666015625 174.1041259765625 3859.54345703125 175.10777282714844 3804.3056640625 175.11209106445312 4644.99267578125 181.89930725097656 3236.20263671875 185.1324462890625 3567.14208984375 186.10414123535156 6538.62548828125 186.1631317138672 3548.85595703125 187.10751342773438 3998.68994140625 187.11215209960938 6659.771484375 187.1486053466797 3234.0625 188.11509704589844 4932.65478515625 188.12001037597656 7676.279296875 189.0910186767578 5675.83837890625 189.12762451171875 41835.984375 190.13079833984375 19840.828125 191.1432647705078 15343.2333984375 192.14663696289062 9011.349609375 200.1197052001953 5853.572265625 201.1278533935547 8012.80517578125 202.13111877441406 5630.37158203125 203.1432342529297 317850.46875 204.14657592773438 193007.9375 205.08604431152344 4431.4970703125 215.1432342529297 51239.51953125 216.14645385742188 28712.83203125 217.15884399414062 3808.948486328125 219.1380615234375 35221.25390625 220.1414794921875 24314.84375 231.13821411132812 11034.376953125 232.14183044433594 12096.732421875 232.16989135742188 74256.515625 233.173095703125 56415.23046875 246.83419799804688 2941.4384765625 261.14215087890625 1961.9329833984375 261.1488342285156 165664.71875 262.15216064453125 125452.46875 278.1752624511719 68371.2109375 279.17889404296875 43323.7734375 280.43536376953125 2963.003173828125 328.3840026855469 3119.75634765625 354.60504150390625 3230.76123046875 356.5208740234375 2770.11767578125 382.33221435546875 5951.46240234375 383.3352966308594 9798.953125 482.7248229980469 3318.975341796875 527.466064453125 23847.671875 573.4710693359375 34986.99609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW20 PEPMASS=570.457433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW20 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW20 SCANS=2113 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-001i-4901020000-44ba5b8f0e1f48fb1b4c MS2_EXPLAINED_INTENSITY=0.8102 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.229026794433594 3255.56640625 63.49150085449219 8618.025390625 64.94496154785156 3094.370849609375 66.83377075195312 3052.8779296875 69.0699462890625 5198.412109375 69.18329620361328 3059.7783203125 69.57280731201172 3197.021728515625 71.0855712890625 9900.439453125 84.08082580566406 307703.0625 85.1011734008789 5377.0673828125 86.09648895263672 4143.4912109375 89.05972290039062 16556.763671875 92.00328826904297 3089.6669921875 93.00646209716797 2933.72412109375 93.27577209472656 2933.504638671875 101.10746765136719 5456.11865234375 110.07131958007812 12743.2509765625 112.0757064819336 2912.32666015625 113.1670150756836 3098.544921875 115.05433654785156 9986.1162109375 118.06523132324219 8608.3603515625 129.1024169921875 167213.5 130.06527709960938 41056.1484375 130.08644104003906 42318.8515625 131.86407470703125 3242.02001953125 132.08094787597656 84971.6328125 133.08607482910156 12207.111328125 142.06532287597656 16546.3203125 144.0809326171875 7280.8935546875 146.06021118164062 14967.5234375 147.07644653320312 3133.11962890625 147.11293029785156 74904.578125 156.07687377929688 7802.1181640625 159.09181213378906 192119.15625 159.09619140625 5259.53515625 160.0757293701172 11635.697265625 169.07618713378906 6700.75537109375 170.06016540527344 23614.859375 177.11212158203125 4459.25732421875 187.086669921875 6892.734375 188.07080078125 23162.93359375 205.09719848632812 5808.9775390625 327.5442199707031 2799.191650390625 333.1925354003906 9186.478515625 367.3321533203125 62749.671875 390.7852478027344 3048.740966796875 397.32159423828125 28074.46875 425.31658935546875 14831.7197265625 553.4119262695312 4878.42431640625 554.434326171875 7045.19189453125 571.3370971679688 22869.783203125 571.3916625976562 4122.88623046875 571.4220581054688 198854.765625 572.4243774414062 8008.82666015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW21 PEPMASS=570.458984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW21 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW21 SCANS=2851 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-6400190000-7e83280b0cc6bdc39081 MS2_EXPLAINED_INTENSITY=0.5831 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01992416381836 10770.126953125 61.060054779052734 10254.30859375 61.383323669433594 22203.5234375 62.1102294921875 11164.4189453125 63.38450622558594 173125.5 63.38948440551758 29510.541015625 64.23619079589844 10599.9658203125 67.05426788330078 73962.3359375 68.04952239990234 21493.376953125 69.06991577148438 26459.189453125 70.0651626586914 1558852.0 71.04918670654297 96228.65625 71.08556365966797 89422.7265625 72.08082580566406 139310.375 74.02374267578125 15815.6201171875 74.06004333496094 22961.689453125 81.06986999511719 58874.5 83.0855712890625 32219.84375 84.080810546875 999032.625 85.07606506347656 36323.12109375 85.07770538330078 12709.029296875 85.08419799804688 178200.421875 85.1012191772461 60265.73046875 88.07567596435547 18035.8828125 89.0596923828125 11618.19921875 89.7015609741211 10311.177734375 95.06049346923828 93096.8359375 95.0855941772461 75779.46875 97.07608795166016 78002.0625 97.10128784179688 39723.2421875 98.06008911132812 24827.84375 101.10729217529297 14126.6865234375 102.05511474609375 48530.8203125 102.38227844238281 10351.849609375 108.3611068725586 11009.173828125 109.10122680664062 27491.689453125 110.07140350341797 61759.37109375 110.23946380615234 11660.0771484375 112.08705139160156 461866.625 112.77616119384766 13658.189453125 113.07097625732422 34391.4375 114.10272216796875 72347.1484375 115.08671569824219 169837.5625 116.07074737548828 381611.90625 129.1023712158203 365483.1875 130.0863800048828 76278.140625 130.09751892089844 111693.671875 130.10574340820312 71542.34375 131.08982849121094 16239.080078125 132.50340270996094 10104.865234375 133.70919799804688 9117.8212890625 138.09146118164062 18934.9609375 141.06594848632812 17730.544921875 145.0608367919922 14647.087890625 147.1129608154297 113164.3203125 148.11636352539062 25152.623046875 154.0863037109375 13042.0869140625 158.09249877929688 419618.03125 159.07693481445312 12087.4140625 175.11907958984375 216790.1875 223.4942169189453 11100.2158203125 224.10325622558594 11379.7490234375 227.75067138671875 10585.0283203125 241.12965393066406 38122.6484375 255.82704162597656 9669.744140625 258.3036804199219 10387.109375 272.9718322753906 10146.6669921875 312.326904296875 29625.224609375 353.228271484375 9630.951171875 360.5701904296875 9575.166015625 373.65228271484375 9402.490234375 375.0899353027344 10388.1796875 386.6150817871094 9583.599609375 406.3870849609375 12259.11328125 407.2933044433594 12138.923828125 409.37939453125 35738.890625 410.36285400390625 91944.0390625 423.3951721191406 14932.763671875 424.3980712890625 71576.171875 425.62542724609375 10855.115234375 452.3841552734375 17866.69921875 469.389404296875 21496.546875 469.4114074707031 707531.0 469.43316650390625 10457.1484375 475.2303466796875 10278.6943359375 493.4005432128906 14808.2548828125 508.4595642089844 20798.259765625 517.8680419921875 11055.47265625 518.3954467773438 20777.2265625 526.4307861328125 18635.376953125 535.4216918945312 68966.8671875 552.4205322265625 19704.046875 552.4484252929688 477217.78125 552.4930419921875 24821.15234375 570.39892578125 19532.5390625 570.4157104492188 37691.2734375 570.4268188476562 52947.41015625 570.4591674804688 4132313.5 570.5015258789062 648983.125 571.462890625 32497.083984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW22 PEPMASS=570.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW22 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW22 SCANS=3471 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-6500090000-099a90fd808e0cd8731e MS2_EXPLAINED_INTENSITY=0.5708 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.211612701416016 85473.2734375 63.29054641723633 80876.234375 63.384521484375 1171739.75 63.41801834106445 66495.890625 64.54749298095703 68344.6640625 67.05433654785156 263634.96875 69.06995391845703 164997.71875 70.06519317626953 6910729.0 71.04920196533203 388698.40625 71.0855712890625 410805.59375 71.79447174072266 72836.9296875 72.05567169189453 82178.984375 72.08088684082031 499221.0 74.06010437011719 6060208.5 76.1972885131836 66855.984375 77.8380126953125 75162.9765625 81.06988525390625 287524.375 83.0855712890625 174996.4375 84.04444885253906 2647210.75 84.0808334350586 1080290.5 85.07608032226562 143065.90625 85.10123443603516 244036.46875 88.65641784667969 70380.8828125 89.50804901123047 75741.03125 90.57390594482422 70190.234375 90.8697509765625 70547.3046875 95.06047058105469 233507.71875 95.0855941772461 328839.65625 96.37551879882812 73895.140625 97.0760726928711 223590.6875 98.06018829345703 115668.59375 98.07129669189453 188065.671875 100.05071258544922 499215.9375 101.07096862792969 271653.5625 102.05506134033203 444246.375 109.10128784179688 226366.5 111.5594253540039 77301.1875 112.07577514648438 73545.1640625 112.08711242675781 1247507.0 112.11219787597656 83292.875 113.07112884521484 245850.0625 114.0549545288086 118760.734375 114.10270690917969 541912.4375 115.08676147460938 966853.0625 116.07078552246094 2095212.25 120.06562042236328 70927.2109375 126.06647491455078 197647.171875 129.10243225097656 710660.5 130.05003356933594 1449179.875 130.0977783203125 633785.9375 133.09727478027344 107437.5234375 137.23562622070312 75870.0546875 138.06654357910156 73368.0 141.06602478027344 108755.1875 141.16390991210938 76508.65625 143.08151245117188 99792.2109375 144.0769500732422 286632.65625 145.46116638183594 72750.0390625 147.0765838623047 1942541.375 150.10263061523438 201772.15625 150.6239013671875 73989.734375 152.08209228515625 104684.9453125 153.10238647460938 125410.578125 158.0926055908203 1949036.5 173.0921173095703 104104.4375 175.1142578125 122677.8515625 175.11915588378906 2944225.0 178.09751892089844 143021.265625 180.11276245117188 94880.1796875 196.10809326171875 153595.265625 198.087646484375 209256.375 199.10794067382812 143630.390625 213.13502502441406 94396.359375 224.1031951904297 141116.484375 225.12884521484375 84108.6484375 243.38075256347656 79669.7734375 258.1084289550781 90914.6875 258.1567077636719 90397.1640625 259.14013671875 120219.015625 312.3265075683594 182947.09375 351.3371887207031 104465.6015625 368.3525695800781 87855.28125 378.3363952636719 161527.109375 378.8739929199219 91912.078125 396.3475646972656 153218.75 410.3634338378906 77892.078125 423.3940734863281 129843.0859375 424.3418273925781 112779.03125 427.28668212890625 81537.3828125 429.83538818359375 83660.2890625 469.4120788574219 222714.890625 480.4560852050781 85771.765625 508.4228210449219 162876.375 520.1356811523438 77459.0234375 552.4482421875 280528.375 566.10107421875 80248.5859375 570.4592895507812 28284654.0 571.463134765625 152845.359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW23 PEPMASS=570.459049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW23 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW23 SCANS=3397 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-5300090000-adc0840e5d563c50dee2 MS2_EXPLAINED_INTENSITY=0.5288 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.8903923034668 62615.64453125 63.38454818725586 1115224.75 67.05430603027344 185799.375 68.0495834350586 123195.0625 69.0699462890625 91928.5859375 70.0652084350586 8600767.0 71.04922485351562 624503.5 71.08560180664062 369258.96875 72.08085632324219 769697.5 74.05883026123047 67395.7421875 74.06013488769531 1106460.125 80.22513580322266 53239.703125 80.636962890625 68272.59375 81.06999206542969 195317.328125 82.06523132324219 57525.71875 83.0855941772461 108261.328125 84.04450225830078 488933.4375 84.08087158203125 1836840.125 85.07611083984375 186980.59375 85.1012191772461 162431.140625 86.59991455078125 53856.93359375 88.07424926757812 49713.4921875 88.07579803466797 248045.5625 90.21507263183594 57568.30859375 95.06049346923828 829991.625 95.08566284179688 246094.796875 96.08072662353516 74321.9765625 97.07615661621094 567083.9375 97.1012954711914 114326.90625 98.0601806640625 234724.5 98.07142639160156 96917.4921875 98.0965347290039 130202.0 101.07112884521484 136085.8125 102.05511474609375 275124.25 105.43302154541016 51553.48828125 109.10133361816406 124270.0078125 112.07584381103516 64388.578125 112.08712005615234 2667787.5 113.07105255126953 246588.890625 114.05493927001953 58109.6484375 114.102783203125 627154.5625 115.08679962158203 1232031.0 116.0708236694336 1281663.875 120.0658187866211 198690.703125 126.06645965576172 75812.4453125 129.10244750976562 1036350.125 130.05003356933594 66338.9140625 130.0977325439453 616903.0625 130.79986572265625 63522.62890625 140.08192443847656 133972.359375 141.06590270996094 55936.953125 141.1025848388672 80606.6953125 142.0863800048828 113718.3359375 144.0769500732422 68152.375 147.11338806152344 68750.0 152.08197021484375 73143.671875 153.10247802734375 102826.0546875 154.08663940429688 68601.6640625 156.06564331054688 81202.5703125 157.10853576660156 84240.6484375 158.0885772705078 58636.8359375 158.09259033203125 1367456.0 162.5248565673828 60303.5859375 168.38551330566406 55019.515625 175.1191864013672 1055144.25 179.8942413330078 53436.23828125 196.10824584960938 89026.1640625 198.0876922607422 107591.515625 201.09844970703125 109415.8984375 213.13514709472656 128552.3984375 213.5428009033203 49205.09375 224.10386657714844 69863.4921875 231.53140258789062 66021.25 231.89785766601562 67313.4921875 241.12985229492188 141583.546875 258.1563415527344 566665.5 259.1405334472656 227366.125 260.9259948730469 58090.90625 279.157470703125 63978.23828125 300.1990966796875 55397.59375 312.3264465332031 370321.875 334.3483581542969 63160.0546875 350.3423767089844 95484.859375 366.3748779296875 55570.78125 366.9284973144531 58393.2421875 395.3638916015625 97258.53125 406.3798522949219 207868.78125 409.38055419921875 100481.875 410.36309814453125 288573.90625 423.39495849609375 387662.125 434.3742370605469 171620.703125 436.385986328125 53809.05078125 451.40106201171875 476436.5625 452.38446044921875 108923.0546875 469.4118347167969 1152385.125 517.3394775390625 66278.484375 535.4221801757812 250778.53125 539.3333740234375 63939.05859375 552.4482421875 355997.9375 570.400634765625 153077.4375 570.4107055664062 67908.4375 570.4595336914062 28338082.0 570.5181884765625 129630.71875 571.4625244140625 658121.4375 593.5387573242188 60304.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW24 PEPMASS=552.448262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW24 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW24 SCANS=2743 ADDUCT=[M-H2O+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-0udi-5200090000-fb75c6af094afe710dd9 MS2_EXPLAINED_INTENSITY=0.4999 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055694580078125 376267.21875 61.38335037231445 1392111.125 65.1187973022461 63164.85546875 67.05429077148438 333277.125 67.53540802001953 57926.19921875 67.9831771850586 63568.328125 68.04953002929688 330544.90625 69.06990051269531 191699.375 70.06517028808594 13031232.0 70.3674087524414 59824.03515625 71.04920959472656 1685029.25 71.08560180664062 551831.9375 72.08082580566406 830635.5 74.06009674072266 189353.03125 81.03345489501953 67950.75 81.0461196899414 71956.3125 81.0699234008789 513088.75 82.06513214111328 120390.109375 83.08557891845703 93064.953125 85.02851867675781 86229.5 85.0760269165039 398419.6875 85.10121154785156 293092.59375 87.0916748046875 84086.6875 88.07575225830078 691554.1875 90.80843353271484 59242.8828125 93.64973449707031 71391.7421875 93.91798400878906 60454.46875 95.06047821044922 1507528.75 95.08555603027344 495361.34375 96.08075714111328 92261.3046875 97.07612609863281 858609.5625 97.10126495361328 153120.953125 98.0602035522461 221071.859375 102.05500793457031 142279.390625 109.1012954711914 156398.21875 112.08708190917969 5908775.5 113.07115173339844 332260.21875 114.10274505615234 696496.125 115.0867691040039 2140454.75 124.10899353027344 73760.078125 124.79086303710938 60239.984375 125.66175842285156 67016.3984375 130.09767150878906 515946.53125 140.08192443847656 142541.65625 151.0867919921875 75315.1953125 181.09730529785156 351964.46875 182.0813751220703 269349.0625 196.10824584960938 131462.265625 198.1239776611328 774048.75 199.10780334472656 360269.09375 213.13519287109375 174870.53125 224.10317993164062 510354.6875 241.12969970703125 1424632.625 258.15655517578125 123877.9296875 265.7877197265625 63584.37890625 312.3263854980469 1630883.25 331.5754089355469 62924.828125 378.3371887207031 73843.3515625 390.3841857910156 158257.734375 392.5440673828125 62743.50390625 406.37945556640625 177666.171875 434.3745422363281 267591.6875 451.4011535644531 247428.09375 493.4003601074219 150489.625 535.4216918945312 193639.078125 552.3775024414062 99767.9375 552.3931274414062 222985.796875 552.4486694335938 37109528.0 552.5051879882812 164612.296875 553.4511108398438 460095.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW25 PEPMASS=655.49065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(44)42-32(24-21-26-40-37(38)39)35(45)43-33(36(46)47)27-29-28-41-31-23-20-19-22-30(29)31/h19-20,22-23,28,32-33,41H,2-18,21,24-27H2,1H3,(H,42,44)(H,43,45)(H,46,47)(H4,38,39,40)/t32-,33-/m0/s1 INCHIAUX=QOBNMFOOLZBSPJ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW25 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW25 SCANS=3771 ADDUCT=[M+H]+ EXACTMASS=654.48325 FORMULA=C37H62N6O4 SPLASH=splash10-0a4i-2900008000-fdc368578b3e61d4d242 MS2_EXPLAINED_INTENSITY=0.557 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.01374053955078 41180.01171875 70.06517791748047 4049150.25 71.04915618896484 103028.609375 71.08558654785156 112580.2578125 72.08081817626953 292757.25 72.83251190185547 983265.3125 73.2294692993164 45829.59375 74.97467041015625 41192.8515625 76.02157592773438 69593.953125 81.06990814208984 155684.828125 82.06510162353516 66845.9921875 84.080810546875 173310.78125 85.07601165771484 81339.375 85.1012191772461 123576.2734375 87.33385467529297 49854.6015625 91.05419921875 44032.69921875 95.0604476928711 188624.03125 95.08561706542969 195648.359375 97.07606506347656 276444.625 97.63756561279297 37607.27734375 98.06011199951172 133938.734375 99.81694030761719 45576.88671875 100.05064392089844 159304.671875 102.30311584472656 44427.0703125 107.04930877685547 98003.2734375 109.1012954711914 101984.2734375 110.07122039794922 48619.18359375 112.0870590209961 827147.375 113.0709457397461 54245.53125 114.1026840209961 306978.03125 115.05433654785156 271206.09375 115.08680725097656 385874.71875 116.07077026367188 1222169.125 117.0574722290039 278163.625 118.0652084350586 164053.609375 119.29241180419922 39928.765625 121.24676513671875 43093.6171875 124.0871353149414 64312.0703125 130.0652618408203 2126066.0 130.0976104736328 550694.5 132.0809326171875 3620380.25 133.03152465820312 45124.7734375 141.06614685058594 82466.671875 142.06527709960938 730682.9375 144.08091735839844 174771.609375 146.0602569580078 278267.25 150.05845642089844 66514.0625 152.08204650878906 95493.4140625 157.07630920410156 54887.8359375 157.10853576660156 76687.1015625 158.083984375 67236.2734375 158.09249877929688 858327.9375 159.09178161621094 9690108.0 160.07579040527344 463662.25 169.0760040283203 231272.046875 170.06011962890625 797865.875 170.09262084960938 81740.171875 175.11907958984375 1755619.875 184.08718872070312 70526.890625 187.08680725097656 247066.609375 188.07077026367188 330169.40625 196.07168579101562 103256.984375 198.0875244140625 348975.4375 229.10891723632812 57522.26171875 236.11856079101562 44349.22265625 242.13272094726562 49874.99609375 254.20970153808594 41347.00390625 285.5457763671875 41753.80859375 290.9230041503906 42508.9765625 299.1507263183594 426733.8125 300.10595703125 50394.63671875 302.97491455078125 44975.3984375 313.8451232910156 47768.62109375 314.5044860839844 41197.74609375 327.14544677734375 81290.140625 327.35516357421875 46960.36328125 340.6065673828125 42298.765625 344.17218017578125 62947.43359375 351.3373107910156 55681.0546875 352.3217468261719 84046.5078125 383.713623046875 52848.86328125 416.20379638671875 44069.68359375 435.3726501464844 61346.11328125 451.4015808105469 84096.8984375 453.3840637207031 201292.578125 469.41064453125 198127.484375 481.3802490234375 62153.796875 495.6328430175781 49520.50390625 512.6300048828125 49963.08203125 514.6209106445312 46241.21484375 519.423095703125 42205.87109375 522.1767578125 49492.4765625 637.4810791015625 78865.6640625 655.3966064453125 71830.0703125 655.49072265625 24999986.0 656.4960327148438 199950.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW26 PEPMASS=632.474201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(42)39-30(20-19-26-38-35(36)37)33(43)40-31(34(44)45)27-28-22-24-29(41)25-23-28/h22-25,30-31,41H,2-21,26-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=IXJHBIOXRAJLKI-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW26 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW26 SCANS=3261 ADDUCT=[M+H]+ EXACTMASS=631.46727 FORMULA=C35H61N5O5 SPLASH=splash10-001i-4500009000-8851282a740b3a13e41a MS2_EXPLAINED_INTENSITY=0.5153 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0542984008789 205148.375 68.049560546875 427996.125 68.40816497802734 181098.3125 70.06520080566406 21940414.0 70.06700134277344 221160.375 70.27517700195312 3505365.5 71.04920196533203 1171992.5 71.08556365966797 512478.875 71.79752349853516 225882.015625 72.08086395263672 2099969.0 81.0699462890625 775953.375 82.24916076660156 177716.75 84.04460144042969 185530.015625 85.07606506347656 694062.5625 85.10124969482422 725596.9375 88.07581329345703 519792.0625 88.3639144897461 182710.09375 91.05432891845703 4495202.5 93.06993865966797 216574.0 95.06049346923828 2001381.5 95.08563995361328 885429.5625 97.07614135742188 1518542.25 97.99736785888672 206995.3125 98.06011199951172 553625.625 98.65351104736328 175387.0 105.07152557373047 181559.078125 107.04910278320312 253846.03125 109.10139465332031 365682.9375 112.08710479736328 6837801.0 113.07119750976562 413057.5625 114.1028060913086 1551651.5 115.08677673339844 2590217.25 116.0708236694336 3778710.0 118.0653076171875 270917.90625 119.04931640625 3229234.75 123.04417419433594 1001529.5 128.138427734375 188588.203125 130.09767150878906 1937728.125 136.07589721679688 20240830.0 136.6776885986328 177747.984375 140.08200073242188 405554.4375 147.04434204101562 231111.34375 150.0232696533203 171001.953125 157.10873413085938 224297.34375 158.0926055908203 3865074.0 165.0546417236328 1239526.5 168.30601501464844 172991.296875 175.119140625 4352250.5 182.08131408691406 801238.75 204.96652221679688 182060.40625 206.09254455566406 456480.65625 211.2188262939453 193419.03125 227.95628356933594 178687.421875 229.29025268554688 212369.328125 237.6394805908203 177312.9375 247.4359130859375 180537.84375 253.23817443847656 176099.59375 267.45159912109375 185121.09375 269.7122802734375 199607.703125 275.1507568359375 333184.34375 278.14996337890625 253583.296875 279.1343994140625 208633.875 279.6714172363281 219326.125 289.5808410644531 215551.25 312.3263854980469 1129524.125 321.1561584472656 826116.8125 330.7019348144531 165902.734375 378.810791015625 187316.234375 406.379150390625 563302.5625 410.3633117675781 839998.625 434.3744812011719 343321.03125 451.4016418457031 1300832.0 452.3851013183594 494266.65625 463.88555908203125 195340.28125 469.4117126464844 3980218.5 508.96795654296875 220582.8125 513.8461303710938 211100.578125 514.6005859375 199532.390625 579.4114990234375 198024.65625 614.4637451171875 268459.8125 632.474853515625 87724936.0 633.4778442382812 1475036.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW27 PEPMASS=568.47941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(37)35-26(22-21-24-34-31(32)33)29(38)36-28(25(2)3)30(39)40/h25-26,28H,4-24H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,28-/m0/s1 INCHIAUX=FGFRIUYUKXKKAN-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW27 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW27 SCANS=3841 ADDUCT=[M+H]+ EXACTMASS=567.47236 FORMULA=C31H61N5O4 SPLASH=splash10-014i-6300190000-f1ae7c61360d00dd8d5e MS2_EXPLAINED_INTENSITY=0.5438 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556526184082 1066848.875 60.733707427978516 141201.484375 63.16460418701172 2351325.75 63.21684646606445 160462.890625 67.05424499511719 556702.5 67.76655578613281 164320.5625 68.04948425292969 352589.96875 69.06991577148438 290286.53125 70.0633544921875 198248.90625 70.06362915039062 237863.296875 70.06517028808594 20565856.0 71.04920196533203 1795126.5 71.08557891845703 914848.25 72.07950592041016 233009.609375 72.0808334350586 6136290.5 76.42920684814453 125670.015625 77.3178939819336 160130.734375 81.06990814208984 590945.875 83.06043243408203 199583.109375 83.08580017089844 236950.3125 85.07603454589844 429538.8125 85.10118865966797 330601.3125 88.07575225830078 505765.1875 92.70755767822266 158448.5 95.0604476928711 1930060.625 95.08556365966797 887449.875 97.07612609863281 1142837.625 97.10127258300781 276041.59375 98.06010437011719 636281.4375 103.23715209960938 148138.078125 104.1310806274414 141093.53125 109.10145568847656 316929.8125 111.30156707763672 138613.90625 112.08705139160156 7908585.0 113.07101440429688 468250.9375 114.10270690917969 1421281.125 115.08673858642578 2770835.25 116.07074737548828 2787393.25 118.08646392822266 315258.84375 118.33377838134766 140084.4375 123.1171875 188044.859375 124.11241149902344 189338.078125 126.07096862792969 141342.46875 130.09759521484375 1370679.25 140.07302856445312 155626.609375 140.08163452148438 244597.3125 141.06619262695312 154288.859375 152.1071014404297 319355.9375 158.09254455566406 3339351.0 165.64122009277344 140565.65625 175.1190948486328 2297985.5 188.75062561035156 156896.8125 189.94790649414062 154588.671875 207.2997283935547 148163.609375 211.15548706054688 253531.296875 214.15505981445312 233386.09375 214.84507751464844 137946.046875 215.1390380859375 390419.5 219.04881286621094 142872.65625 238.35655212402344 155457.34375 257.1615295410156 734048.3125 259.83953857421875 162857.5 268.77947998046875 154484.21875 274.1871337890625 154093.015625 312.3265075683594 1280726.125 335.2907409667969 145229.84375 391.3674011230469 153400.65625 406.37939453125 321625.40625 407.4111633300781 165365.0 409.3792724609375 226056.828125 410.3628845214844 1138652.875 434.3739318847656 430516.8125 447.5079345703125 170910.25 451.40008544921875 994285.4375 452.3851318359375 488243.78125 469.41143798828125 6121081.5 498.8863830566406 158247.265625 505.78643798828125 143365.484375 568.422119140625 330275.25 568.4798583984375 56213812.0 569.4820556640625 723322.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW28 PEPMASS=558.421326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asn-Asn (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C28H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(35)31-22(20-24(29)33)27(36)32-23(28(37)38)21-25(30)34/h22-23H,2-21H2,1H3,(H2,29,33)(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t22-,23-/m0/s1 INCHIAUX=YCIPLFGPCOHLCH-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW28 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW28 SCANS=858 ADDUCT=[M+NH3+H]+ EXACTMASS=540.38869 FORMULA=C28H52N4O6 SPLASH=splash10-0aor-9710000000-26915400061725c0128d MS2_EXPLAINED_INTENSITY=0.8734 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.04918670654297 182763.1875 63.2210807800293 2750.10302734375 67.76486206054688 2618.28369140625 70.065185546875 12645.8916015625 77.57052612304688 3333.934814453125 79.05427551269531 3103.608642578125 84.0808334350586 18801.806640625 86.09651184082031 12505.2939453125 87.04405975341797 3451.495849609375 89.05982971191406 5855.51025390625 89.30023193359375 2994.182861328125 93.0699234008789 4144.27490234375 99.08058166503906 3848.2177734375 99.80973052978516 2776.2021484375 99.81835174560547 3027.203857421875 101.09628295898438 7934.97119140625 104.75868225097656 2821.168212890625 105.06990814208984 12661.2744140625 105.67255401611328 2828.91552734375 110.07144165039062 5838.41748046875 115.07552337646484 16074.1044921875 117.09117126464844 103489.921875 123.64313507080078 3193.46826171875 128.4654998779297 2917.42529296875 158.71949768066406 3068.471435546875 171.8802032470703 2866.450927734375 175.1330108642578 55069.06640625 177.34268188476562 3026.469482421875 221.7928924560547 2771.8623046875 230.4644317626953 2842.020751953125 233.17527770996094 15798.078125 234.9561309814453 3726.269287109375 250.31723022460938 2702.63525390625 251.1863555908203 4836.025390625 263.14276123046875 5388.5732421875 282.04608154296875 2979.744384765625 291.2169494628906 7980.47412109375 349.2591857910156 3179.829833984375 371.8487243652344 3118.158447265625 487.70928955078125 2948.97314453125 520.2175903320312 2825.897216796875 541.3955688476562 7933.67578125 558.418212890625 15985.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW29 PEPMASS=556.395874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H53N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)31-24(22-25(30)33)28(37)32-23(29(38)39)20-21-27(35)36/h23-24H,2-22H2,1H3,(H2,30,33)(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=MDDTXRXIPWQPQS-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW29 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW29 SCANS=3353 ADDUCT=[M+H]+ EXACTMASS=555.38835 FORMULA=C29H53N3O7 SPLASH=splash10-0a4i-9800080000-958e9919890256ca5f48 MS2_EXPLAINED_INTENSITY=0.6476 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044471740722656 1604387.75 60.05571746826172 463411.25 61.82613754272461 84276.6171875 61.82726287841797 534290.0 62.30715560913086 40131.8515625 67.05430603027344 101848.640625 68.04960632324219 44200.52734375 69.07002258300781 100893.7890625 70.0288314819336 198224.484375 70.0633544921875 52058.0390625 70.0652084350586 3754295.25 70.84766387939453 45797.125 71.04920196533203 120854.296875 71.08557891845703 223758.03125 72.080810546875 219609.03125 81.06990814208984 200675.40625 83.08563232421875 98080.859375 84.04446411132812 1658153.25 84.08086395263672 2282325.25 85.10125732421875 141566.453125 87.05533599853516 248619.078125 88.03942108154297 730036.375 90.86091613769531 44112.3203125 95.06047058105469 89643.8125 95.08563995361328 314256.0625 97.0761947631836 88239.1640625 97.10123443603516 68553.8515625 100.0506362915039 124382.40625 100.732177734375 40740.32421875 101.07109832763672 177816.21875 102.0551528930664 83455.875 104.039306640625 43247.21875 109.10144805908203 53871.37109375 109.56867980957031 43645.2265625 111.09170532226562 59996.80859375 112.08708190917969 511620.71875 113.07105255126953 89601.3359375 114.10274505615234 236097.40625 115.08676147460938 490665.65625 116.07081604003906 794374.125 129.1024627685547 1443971.625 130.05007934570312 1942222.5 130.06130981445312 258029.796875 130.0865936279297 95693.109375 130.09774780273438 311638.34375 133.06109619140625 57031.91796875 136.0394744873047 98523.84375 139.08676147460938 78756.4609375 140.01028442382812 38500.25 147.07659912109375 2432480.25 147.1129150390625 125439.953125 153.06610107421875 54173.56640625 157.09765625 49405.4140625 158.09259033203125 1097622.0 175.11912536621094 999634.6875 182.0926971435547 56479.43359375 185.05593872070312 80868.4453125 185.0922393798828 203867.828125 190.82850646972656 42142.50390625 204.65296936035156 42484.16796875 210.08787536621094 70759.3984375 227.38607788085938 50979.96484375 244.1411895751953 58135.85546875 262.10394287109375 54409.453125 274.7882995605469 46393.8125 295.3005065917969 52390.81640625 302.83251953125 47489.60546875 307.94122314453125 38910.69921875 312.32708740234375 57432.1484375 324.24615478515625 47715.20703125 349.458251953125 41152.671875 354.5596008300781 41408.20703125 364.3216552734375 60545.59765625 382.3316650390625 46686.73046875 389.88519287109375 49691.265625 393.2245178222656 40674.59375 405.38482666015625 45593.19140625 409.3428039550781 78058.5 423.3949279785156 312119.625 423.7049865722656 41944.12890625 493.36614990234375 81116.8359375 499.7386474609375 45248.53515625 507.5058288574219 45043.49609375 508.4231872558594 89639.8046875 538.4332275390625 202872.890625 556.4441528320312 12042909.0 557.447021484375 241934.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2A PEPMASS=555.411865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2A SCANS=3259 ADDUCT=[M+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-001i-8900110000-7476be0a89c7ac581b90 MS2_EXPLAINED_INTENSITY=0.903 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010719299316406 27973.701171875 61.71662521362305 18131.99609375 61.82600402832031 7705.96728515625 61.8272590637207 10381.759765625 66.46985626220703 7125.60205078125 67.05428314208984 70821.796875 68.04957580566406 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133.0610809326172 20402.056640625 134.8829803466797 7113.15576171875 136.0045166015625 7587.4638671875 136.03953552246094 121994.75 137.13255310058594 7477.4833984375 139.05043029785156 24158.24609375 139.08677673339844 11326.3427734375 142.38307189941406 7026.443359375 147.07655334472656 1261250.0 147.1129150390625 39684.79296875 150.0584259033203 43800.9921875 152.9783935546875 7925.265625 153.06593322753906 25664.072265625 154.05018615722656 12942.2373046875 157.03561401367188 8180.4814453125 164.02090454101562 7848.01708984375 167.04527282714844 8679.7314453125 167.08172607421875 77665.6796875 168.70396423339844 6772.7646484375 171.07640075683594 7909.31201171875 174.98570251464844 8167.69384765625 175.118896484375 10701.7646484375 181.06097412109375 19527.287109375 185.0558624267578 52583.46484375 198.0874481201172 9588.876953125 199.0714569091797 20975.306640625 202.30630493164062 7390.0712890625 204.13417053222656 7510.62890625 213.0871124267578 35385.1953125 215.08509826660156 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475.3537292480469 28924.126953125 492.37982177734375 20977.58203125 493.3638610839844 162045.125 515.5960693359375 8187.18359375 520.3756713867188 16968.962890625 521.3587036132812 32822.921875 537.4015502929688 18606.091796875 538.385009765625 26604.607421875 538.4205932617188 20902.35546875 555.4478149414062 408986.5 556.4409790039062 230003.59375 570.865966796875 7292.9677734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2B PEPMASS=537.401128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2B SCANS=3181 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-03di-3900220000-1190beed04f77aa5816d MS2_EXPLAINED_INTENSITY=0.8804 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069908142089844 14429.712890625 57.7101936340332 27577.763671875 59.71138381958008 44240.87109375 68.04951477050781 26922.4609375 69.04484558105469 8407.7314453125 71.08556365966797 14920.46484375 76.99897003173828 8378.6796875 81.04476928710938 82264.1796875 81.07003021240234 8946.7822265625 82.05256652832031 32715.533203125 82.92164611816406 7993.47802734375 83.0604248046875 735087.625 83.06190490722656 9082.3642578125 85.10123443603516 9047.32421875 86.5144271850586 8195.77734375 87.19688415527344 8729.001953125 88.5712661743164 8277.6904296875 91.05732727050781 11538.83984375 93.04479217529297 519340.1875 95.06045532226562 249823.96875 100.46855163574219 8967.7578125 102.05017852783203 8417.814453125 110.04165649414062 15403.59765625 110.06636047363281 15947.6796875 110.07125854492188 5045429.5 110.07637786865234 10562.48046875 110.07740783691406 11439.443359375 110.1019515991211 10782.8818359375 111.0553207397461 20830.34375 111.07479858398438 15424.1484375 112.83280944824219 8252.2265625 122.07146453857422 12666.4189453125 124.08712768554688 11534.2705078125 124.43106079101562 8504.0302734375 130.4456329345703 7217.7265625 131.1540985107422 7132.400390625 134.07135009765625 14036.439453125 137.5930633544922 7217.74755859375 138.066650390625 8949.416015625 140.57598876953125 10722.2724609375 142.2750701904297 9264.6767578125 152.08201599121094 26145.04296875 156.07693481445312 119115.2890625 166.8121337890625 8666.7919921875 167.05557250976562 8866.234375 179.09280395507812 19656.078125 184.82017517089844 10756.8310546875 207.0882110595703 17529.44921875 208.07154846191406 9821.1171875 214.6593780517578 9384.501953125 225.09840393066406 95119.765625 227.3861846923828 7756.06396484375 237.01182556152344 8495.5439453125 243.10894775390625 95178.5078125 301.51788330078125 7947.185546875 316.86090087890625 9342.4892578125 346.0868835449219 8656.833984375 387.0512390136719 8171.09619140625 388.3686828613281 22168.189453125 399.6181640625 8505.787109375 404.3638000488281 592424.875 405.3682556152344 13664.2783203125 431.36669921875 9883.5439453125 432.35870361328125 952369.625 433.3625183105469 12847.765625 450.3692626953125 57505.30078125 501.3809814453125 13837.5068359375 519.3908081054688 606867.125 537.4013671875 918029.75 538.4036254882812 13520.3212890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2C PEPMASS=537.401238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2C SCANS=3437 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-08g0-1900030000-734e047ec07d0684f61c MS2_EXPLAINED_INTENSITY=0.7625 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 225575.953125 57.71019744873047 104848.8359375 58.251502990722656 99834.3046875 59.711421966552734 863238.25 60.04210662841797 81774.4140625 60.04446792602539 2223019.5 61.45848846435547 87638.296875 61.9297981262207 77495.3203125 63.85640335083008 83655.4375 67.05431365966797 80106.6328125 71.08557891845703 199298.96875 71.2735366821289 83050.6640625 81.04476165771484 361651.46875 82.05274200439453 293948.78125 83.06044006347656 2297099.5 87.1981201171875 82692.6484375 93.0448226928711 1460920.5 93.89557647705078 83530.359375 95.06047821044922 2790702.25 95.08565521240234 200290.359375 97.015380859375 84986.2421875 99.05530548095703 202689.578125 108.05579376220703 379424.25 110.06635284423828 99033.890625 110.07140350341797 28320180.0 110.07583618164062 112173.0546875 111.0555191040039 237333.078125 112.08712005615234 132891.84375 119.3631362915039 88157.640625 121.0396499633789 106267.5390625 122.07145690917969 602555.6875 124.0870361328125 212311.375 131.20458984375 100750.1640625 133.8336944580078 96976.1484375 134.07147216796875 505736.8125 136.08718872070312 194859.578125 136.36785888671875 79449.2890625 137.49659729003906 80183.0546875 138.0662078857422 204243.796875 140.5037384033203 80921.3359375 146.07144165039062 91163.15625 150.06631469726562 176747.125 152.08206176757812 663274.9375 155.06520080566406 101510.1953125 156.06837463378906 98976.0234375 156.07688903808594 21000486.0 156.08522033691406 131298.59375 159.20407104492188 84541.8984375 162.06626892089844 192529.34375 162.35768127441406 86215.15625 163.09799194335938 427024.96875 166.0611572265625 302683.125 167.0928192138672 544670.6875 171.2813262939453 94158.9921875 179.09291076660156 998177.8125 192.03079223632812 100459.7890625 195.0878448486328 264921.0 196.0718231201172 190981.8125 197.1034698486328 411684.75 198.34310913085938 93630.484375 207.08787536621094 424405.4375 208.0715789794922 339745.1875 225.0985107421875 1491793.875 236.06622314453125 84548.5234375 243.1090545654297 1554312.375 244.708740234375 90429.0859375 351.3368225097656 203755.15625 363.3367004394531 95775.7109375 382.33367919921875 98316.6328125 417.04949951171875 85966.765625 445.391357421875 140787.140625 457.39031982421875 116422.5703125 489.3801574707031 353911.03125 494.0455017089844 95639.71875 501.3807067871094 504261.46875 519.3909301757812 3241471.75 537.3735961914062 173774.40625 537.4013671875 19699804.0 538.4039306640625 317437.6875 552.6578979492188 79280.2734375 566.57177734375 83607.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2D PEPMASS=484.374492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2D SCANS=2496 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001i-9611000000-032823cf06734704b64d MS2_EXPLAINED_INTENSITY=0.9745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 58027.98828125 56.049522399902344 25288.4140625 56.906097412109375 2929.911865234375 57.05741882324219 4519.75341796875 57.069942474365234 28341.396484375 58.078914642333984 3154.788818359375 59.22016525268555 3004.26904296875 61.82978439331055 3534.59814453125 67.05430603027344 7574.421875 69.06991577148438 4044.869384765625 69.30994415283203 2950.58544921875 70.06519317626953 11859.9755859375 71.08552551269531 17717.337890625 72.08081817626953 487672.46875 74.06011199951172 3753.81640625 78.62712097167969 2806.307861328125 81.06998443603516 6093.23388671875 83.05874633789062 3464.824462890625 83.06041717529297 200775.46875 83.06271362304688 4225.15283203125 83.08555603027344 6100.14208984375 84.04442596435547 690059.875 84.08081817626953 25871.828125 84.20257568359375 2597.124755859375 85.0284194946289 16504.052734375 85.10123443603516 8964.048828125 88.07574462890625 17961.767578125 89.059814453125 9318.2724609375 91.40962982177734 2612.623779296875 92.33062744140625 3099.041015625 92.7397232055664 3069.348388671875 95.08555603027344 12484.4150390625 101.07101440429688 73040.8359375 102.05501556396484 15108.962890625 102.1921157836914 3166.751708984375 106.41648864746094 3255.716064453125 107.04927062988281 13949.314453125 118.08638763427734 13521.0791015625 129.06590270996094 16237.466796875 129.10247802734375 12467.6318359375 130.04734802246094 3228.39453125 130.05001831054688 447716.8125 133.08604431152344 5650.72216796875 138.09156799316406 5478.95068359375 146.48764038085938 3270.70458984375 147.0765380859375 568621.8125 164.32806396484375 3650.796875 183.1128387451172 21175.880859375 227.38632202148438 3373.631103515625 228.1343536376953 16808.388671875 229.1184844970703 19665.435546875 239.2375030517578 4581.8193359375 241.36666870117188 3255.9130859375 246.14486694335938 6672.10400390625 246.52577209472656 3107.084228515625 249.51657104492188 2956.811767578125 256.26373291015625 211647.125 294.2797546386719 4916.03564453125 310.3109130859375 26201.9375 322.00677490234375 3062.020751953125 322.2744140625 11681.369140625 327.201904296875 8117.13916015625 338.3056945800781 25756.416015625 339.30059814453125 25133.109375 348.7874450683594 3401.275390625 359.2242431640625 3600.60498046875 367.2957458496094 156560.125 484.387451171875 5494.7822265625 484.40972900390625 5524.6640625 484.47039794921875 3141.162841796875 500.3502502441406 3543.571044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2E PEPMASS=484.374388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2E SCANS=2754 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9201100000-139529216df791e23550 MS2_EXPLAINED_INTENSITY=0.9587 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05433654785156 9961.7421875 57.069942474365234 63048.69140625 57.93943405151367 2899.159912109375 60.3985710144043 3072.230224609375 63.63839340209961 2734.473876953125 63.99302673339844 3763.6689453125 66.34168243408203 2766.44287109375 67.0543212890625 21471.046875 69.06997680664062 43709.6171875 70.02879333496094 74483.4140625 70.74371337890625 3178.1982421875 71.08560943603516 39315.140625 72.04459381103516 3228.950927734375 72.08087921142578 3798.848388671875 73.03963470458984 3071.09375 74.02373504638672 4829.5869140625 74.17925262451172 3071.8076171875 75.2671890258789 2780.24462890625 75.65898132324219 3110.04931640625 79.39839935302734 2576.46630859375 80.0132064819336 4110.2265625 81.06990814208984 31918.919921875 82.56055450439453 3355.511962890625 83.08558654785156 23313.9765625 83.8893814086914 2966.888671875 84.08088684082031 22855.73046875 85.0396957397461 6861.09130859375 85.10125732421875 16335.9443359375 86.09402465820312 4060.53466796875 86.09649658203125 251343.625 86.09828186035156 5410.49658203125 87.05535888671875 555535.5625 88.03936767578125 24676.591796875 88.07577514648438 4297.89111328125 89.05976104736328 6307.7607421875 91.50825500488281 3043.982177734375 95.04927825927734 3823.969482421875 95.08564758300781 47462.76953125 96.04450225830078 3916.953857421875 96.08077239990234 4977.529296875 96.65988159179688 2714.98974609375 97.10128021240234 7865.00048828125 98.02377319335938 24099.34765625 99.0553207397461 3154.437255859375 103.77486419677734 2832.2109375 107.04931640625 35699.96875 109.10132598876953 18446.056640625 110.02385711669922 21460.91796875 110.0393295288086 3147.657958984375 113.107421875 13342.0732421875 115.05038452148438 38251.34765625 117.01937103271484 3204.276123046875 121.5670394897461 3004.2294921875 123.11699676513672 9005.3134765625 124.03955841064453 4384.64306640625 129.1024627685547 4623.298828125 130.19293212890625 2817.205322265625 132.10214233398438 38272.6484375 133.06100463867188 24616.517578125 133.086181640625 3889.45751953125 133.89498901367188 2922.80029296875 137.1328887939453 5939.66943359375 138.091552734375 14332.923828125 138.316650390625 2938.628662109375 141.1023712158203 16929.375 144.92234802246094 2949.990234375 155.11805725097656 34900.66796875 166.0863800048828 19034.828125 177.11227416992188 4013.452392578125 183.11306762695312 31406.578125 187.10801696777344 6175.43310546875 200.1397247314453 12878.9189453125 212.09176635742188 5607.88720703125 229.11822509765625 3560.04345703125 239.2371826171875 72780.9453125 242.7383270263672 3224.399169921875 246.14523315429688 7777.927734375 256.26385498046875 12616.279296875 324.3267822265625 11761.4560546875 324.67169189453125 3016.85546875 325.2852478027344 43121.41015625 346.7779541015625 3095.64404296875 352.32171630859375 9394.20703125 353.28021240234375 203024.3125 403.33184814453125 5608.08154296875 411.9434509277344 3585.275390625 421.3427734375 141749.78125 433.4241638183594 3264.885498046875 466.3649597167969 5316.8369140625 495.8145751953125 2959.26025390625 509.6856689453125 3108.038330078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2F PEPMASS=564.412282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)34-25(21-27(31)36)29(38)35-26(30(39)40)20-24-22-32-23-33-24/h22-23,25-26H,2-21H2,1H3,(H2,31,36)(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=OISNIGUZZBRLTM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2F SCANS=3146 ADDUCT=[M+H]+ EXACTMASS=563.40467 FORMULA=C30H53N5O5 SPLASH=splash10-03di-2910030000-cd3268c14940319a7ef8 MS2_EXPLAINED_INTENSITY=0.8214 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.71149444580078 116989.0390625 60.8207893371582 175652.484375 62.71266555786133 697704.625 64.21240997314453 74780.0 67.05432891845703 114808.484375 67.84580993652344 76078.3359375 68.04952239990234 113138.984375 69.06995391845703 87244.171875 70.02884674072266 640366.875 71.08562469482422 121543.421875 78.75675964355469 71625.515625 80.41344451904297 81107.2890625 81.00267028808594 78980.75 81.04476165771484 294106.71875 81.06995391845703 178370.8125 82.05259704589844 247602.328125 83.06045532226562 2570119.75 85.10139465332031 78508.15625 87.05537414550781 2387547.5 88.0394287109375 425800.4375 93.0448226928711 1575677.625 95.06048583984375 2600944.0 95.08563232421875 161073.453125 99.9209213256836 82246.875 99.97400665283203 80872.90625 108.05590057373047 218755.046875 108.23709869384766 78339.3359375 109.06355285644531 160542.609375 109.09494018554688 83828.359375 110.06658935546875 86787.6640625 110.06698608398438 111183.359375 110.07141876220703 28752828.0 110.07621002197266 112389.03125 111.05547332763672 190896.171875 112.08695983886719 92687.734375 120.05567169189453 131830.015625 122.07145690917969 174426.46875 134.0714111328125 174165.171875 136.05075073242188 847783.5 136.0872344970703 384751.21875 141.78573608398438 80845.9140625 144.05584716796875 110523.578125 146.07135009765625 116375.8515625 147.33853149414062 79295.8125 156.07693481445312 18377044.0 162.0662841796875 505121.59375 165.07725524902344 270338.625 166.06137084960938 192014.203125 172.0507049560547 337476.65625 174.06626892089844 93429.8359375 179.0929412841797 178445.796875 180.076904296875 183724.75 189.07740783691406 284055.03125 190.06134033203125 2544840.5 191.0930938720703 429729.65625 192.07669067382812 97177.234375 207.0880126953125 1572875.875 208.07196044921875 137933.921875 217.072265625 293137.03125 218.05677795410156 154717.984375 220.26889038085938 92904.53125 224.11485290527344 107331.421875 225.09837341308594 235311.953125 235.08291625976562 1410915.375 236.06678771972656 903382.4375 249.54595947265625 79176.2421875 252.1095428466797 621039.5625 253.09353637695312 1299095.5 270.1202087402344 575159.0 283.8692321777344 74771.0078125 304.3078308105469 80160.6796875 312.3265380859375 93631.375 323.799072265625 79276.3125 404.3642578125 140051.5 409.342529296875 159892.53125 430.2891845703125 86496.1953125 432.3589782714844 262670.75 502.4112548828125 166164.84375 510.9344482421875 87419.625 529.3750610351562 129187.59375 546.40185546875 3028544.75 547.3857421875 4000398.75 564.4124755859375 15035259.0 565.4149780273438 94302.7265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2G PEPMASS=564.412276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)34-25(21-27(31)36)29(38)35-26(30(39)40)20-24-22-32-23-33-24/h22-23,25-26H,2-21H2,1H3,(H2,31,36)(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=OISNIGUZZBRLTM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2G SCANS=3318 ADDUCT=[M+H]+ EXACTMASS=563.40467 FORMULA=C30H53N5O5 SPLASH=splash10-03di-2900220000-8b97699c9c94cf11b2bd MS2_EXPLAINED_INTENSITY=0.8642 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.712650299072266 55193.4453125 63.58832931518555 12896.0986328125 68.04954528808594 33912.41796875 70.02880096435547 17946.884765625 71.08550262451172 14613.3955078125 77.43238830566406 12047.8642578125 81.04479217529297 65857.21875 81.0699234008789 12325.1015625 82.0525894165039 27032.021484375 83.0604476928711 771299.5 83.37630462646484 11088.3369140625 87.05534362792969 53359.80078125 88.03936767578125 16528.6796875 89.05986022949219 19906.046875 93.0448226928711 504191.03125 95.0585708618164 14448.8544921875 95.06049346923828 257528.046875 99.14061737060547 11199.126953125 108.05593872070312 15369.873046875 110.0665283203125 18880.888671875 110.06695556640625 14238.1201171875 110.07138061523438 5426530.5 110.07657623291016 17007.275390625 111.05543518066406 39973.62109375 111.07478332519531 22648.72265625 113.06793975830078 12119.3193359375 115.4688949584961 13283.5263671875 121.04003143310547 15474.5068359375 128.5487518310547 15408.345703125 136.08726501464844 32348.46875 138.06625366210938 17633.92578125 140.19583129882812 13380.607421875 147.1041717529297 12295.0126953125 153.26329040527344 12434.9189453125 153.6483154296875 11168.013671875 156.07691955566406 403851.84375 156.0810089111328 14613.0439453125 165.07717895507812 29039.890625 181.10858154296875 17452.125 184.21377563476562 15243.056640625 188.82286071777344 13099.6201171875 190.06121826171875 66410.28125 207.087646484375 34397.54296875 207.77920532226562 11920.7724609375 235.08302307128906 23527.255859375 252.10939025878906 17682.44140625 253.0937042236328 60967.47265625 259.01654052734375 13762.0234375 270.12005615234375 100911.7578125 320.2544860839844 14306.5966796875 320.98541259765625 14572.044921875 321.2835388183594 11234.5107421875 388.3686828613281 26356.359375 390.4120788574219 10933.30078125 404.3638000488281 631985.375 405.5948791503906 13058.3662109375 432.35888671875 1181344.625 433.3622131347656 39787.70703125 450.3702697753906 65341.75 493.9049072265625 14072.0556640625 546.4019775390625 193691.625 547.3856201171875 113742.2421875 564.41259765625 1163278.125 565.3941040039062 92684.046875 565.4202880859375 20420.736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2H PEPMASS=540.437378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2H SCANS=4103 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-008a-9801000000-433348f536ab196c6c36 MS2_EXPLAINED_INTENSITY=0.969 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.113224029541016 15552.38671875 61.42903518676758 15069.0078125 64.5655746459961 16065.2412109375 64.99275207519531 16537.83203125 66.00208282470703 15020.1064453125 67.05435943603516 23931.052734375 69.77952575683594 16788.955078125 70.06521606445312 349688.15625 71.06855010986328 46124.0 71.08560943603516 27487.1953125 72.07577514648438 15521.40625 72.08085632324219 2312119.25 74.09662628173828 17249.435546875 83.06045532226562 398523.65625 84.04302215576172 12190.9560546875 84.04447174072266 2689747.5 84.08087158203125 217456.9375 85.02849578857422 64570.02734375 91.39940643310547 18174.978515625 95.08566284179688 20123.583984375 101.07109832763672 349935.1875 102.05513763427734 69103.75 106.414794921875 18886.400390625 118.08654022216797 29725.01171875 129.06613159179688 31498.751953125 129.10255432128906 85906.0 130.0500946044922 2230762.75 130.08651733398438 20867.591796875 138.091552734375 23234.4921875 142.95912170410156 18796.306640625 147.0766143798828 3039540.0 147.11314392089844 21759.236328125 148.76815795898438 15508.0546875 157.8830108642578 16483.728515625 173.1920166015625 17421.31640625 176.98095703125 16266.1474609375 183.11305236816406 44686.9375 205.15151977539062 15672.109375 228.1344757080078 57057.12890625 229.11865234375 46618.2265625 234.99789428710938 18957.486328125 246.14547729492188 18421.150390625 265.3983459472656 16323.12109375 279.19122314453125 19302.208984375 297.01312255859375 16747.513671875 307.2482604980469 16074.541015625 312.3266296386719 496970.90625 366.3733215332031 62912.53125 378.33795166015625 32908.3671875 394.3685302734375 75261.09375 395.36376953125 42522.65625 423.3586730957031 353070.59375 507.0947265625 17644.537109375 540.4742431640625 47826.6640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2I PEPMASS=540.437446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2I SCANS=4271 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-000i-9200200000-aef8a64de89933a58840 MS2_EXPLAINED_INTENSITY=0.9518 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06521224975586 53804.51953125 66.26153564453125 25890.390625 67.05429077148438 182214.953125 69.06997680664062 421090.28125 70.0288314819336 689743.6875 70.06521606445312 292595.15625 71.06864166259766 31942.806640625 71.08562469482422 379204.09375 72.08086395263672 90186.3671875 74.0237808227539 42232.59765625 74.9111328125 25905.509765625 81.06997680664062 339255.03125 81.54584503173828 23625.94921875 83.0855941772461 126516.3125 84.08089447021484 106067.96875 85.03975677490234 49211.97265625 85.10134887695312 141007.28125 85.10271453857422 27368.80078125 86.09652709960938 2171462.0 86.68385314941406 30342.654296875 87.05538940429688 4517254.5 88.03939819335938 139163.875 95.08568572998047 363259.0625 96.08094024658203 60881.3046875 97.03971099853516 29578.994140625 97.10134887695312 139321.109375 98.02381134033203 172809.625 99.05540466308594 52107.05078125 99.57732391357422 25937.640625 102.0914077758789 41047.27734375 109.10149383544922 134697.125 110.02388763427734 270400.75 110.20488739013672 27654.45703125 111.11701965332031 131243.015625 113.10755920410156 158585.078125 114.58143615722656 28203.5234375 115.05040740966797 339952.125 123.1171646118164 97993.921875 123.72389221191406 27231.556640625 124.03950500488281 50368.90625 125.13288879394531 61664.5703125 129.10255432128906 84137.875 130.27044677734375 29814.935546875 130.9987030029297 26442.3125 132.10215759277344 297992.5 133.06100463867188 306937.125 133.0975341796875 27451.626953125 136.83705139160156 23343.6328125 137.13262939453125 46712.65625 138.09156799316406 133970.828125 139.26475524902344 26472.40625 141.10243225097656 149842.171875 147.11302185058594 31641.802734375 151.1484375 29229.7109375 152.02088928222656 33808.01953125 155.1180419921875 288126.5625 160.84962463378906 23006.6015625 166.08636474609375 185837.90625 183.1130828857422 321990.625 200.13961791992188 150858.84375 211.10794067382812 46001.9375 212.09194946289062 47482.33984375 219.20945739746094 24936.92578125 220.42808532714844 24627.990234375 222.57284545898438 30582.875 228.1347198486328 41676.6015625 229.11854553222656 63391.65234375 246.14527893066406 67681.3984375 277.28948974609375 101395.953125 295.3000183105469 403394.875 312.3265380859375 131908.328125 326.23193359375 25301.8828125 333.8771667480469 29741.166015625 340.5049133300781 29195.4609375 342.7193908691406 31134.265625 350.652099609375 24680.4765625 358.8741760253906 24514.341796875 380.3897705078125 100787.78125 381.3481750488281 291981.46875 392.3535461425781 53726.15625 408.3851013183594 86529.59375 409.32806396484375 23316.10546875 409.34295654296875 1592686.25 426.15216064453125 28180.61328125 476.5403137207031 32584.759765625 477.40582275390625 1185893.625 480.5043640136719 30205.244140625 511.5939025878906 29068.423828125 522.4268188476562 35229.73046875 527.9993896484375 28661.52734375 540.385498046875 82789.7578125 540.4268798828125 53102.9609375 540.4746704101562 99549.6015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2J PEPMASS=555.447663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2J SCANS=2976 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-053r-9610050000-797b191ec05dd333fbf7 MS2_EXPLAINED_INTENSITY=0.7407 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.71662902832031 847211.375 64.22667694091797 68487.4609375 66.64733123779297 76213.4765625 67.0542221069336 561804.125 69.06993103027344 210869.0625 69.22430419921875 71526.1171875 70.02877807617188 1405915.75 70.06513214111328 89150.8671875 71.08558654785156 407483.96875 81.06991577148438 275897.625 82.06513214111328 191105.34375 83.0855484008789 124914.6875 84.0807876586914 20620720.0 84.08377838134766 105131.7578125 84.26959991455078 72694.953125 85.06484985351562 237664.1875 85.10122680664062 228023.25 86.096435546875 83783.6171875 87.0553207397461 6289306.5 88.03933715820312 1516875.75 92.91123962402344 72695.390625 95.08556365966797 442202.90625 97.10130310058594 148038.125 98.0237045288086 235378.96875 101.1074447631836 442382.0 102.09135437011719 71120.03125 109.10120391845703 90656.703125 110.47078704833984 78372.546875 111.09176635742188 562212.1875 112.0758285522461 222422.859375 114.9059829711914 72767.5 115.05026245117188 98620.7578125 115.08467102050781 99068.2734375 118.16275787353516 65385.58984375 123.11710357666016 86826.5078125 128.07090759277344 112127.0 128.2650146484375 87127.6328125 129.1023712158203 9255496.0 130.08639526367188 4842237.5 133.39234924316406 68740.2265625 138.17462158203125 79879.84375 139.08689880371094 356214.71875 141.14794921875 74038.03125 147.11289978027344 6663685.5 154.6497344970703 84905.625 156.11325073242188 125749.140625 157.09732055664062 419891.8125 160.63482666015625 71439.4140625 163.08673095703125 159929.953125 164.07069396972656 137860.578125 167.08175659179688 96793.015625 180.11325073242188 160087.28125 182.28341674804688 86868.71875 184.10818481445312 521952.4375 188.1121826171875 73548.3359375 198.1238555908203 148880.28125 208.10830688476562 212338.828125 209.09228515625 1138557.5 212.015869140625 69874.515625 226.11880493164062 1122885.0 227.10264587402344 166216.0 229.47299194335938 64541.28125 244.12933349609375 249900.859375 253.9632110595703 66553.3046875 256.7665100097656 66453.3203125 261.156005859375 419062.53125 267.44708251953125 86537.796875 271.838623046875 70909.515625 295.29974365234375 127510.0234375 312.3263244628906 84558.5 378.3734130859375 116594.3984375 378.526123046875 81711.1484375 381.346923828125 115472.0625 391.8885498046875 67886.609375 409.3428039550781 548586.8125 415.58380126953125 80990.1640625 441.4065856933594 70989.359375 465.286376953125 75339.0859375 474.8173522949219 76479.953125 519.4278564453125 164539.953125 520.4111938476562 318815.25 537.4376220703125 464765.0 538.421630859375 762152.4375 555.39013671875 283352.1875 555.4481201171875 19008594.0 556.4522705078125 153545.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2K PEPMASS=555.448134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2K SCANS=3156 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-003r-9700220000-5b3246b76f1140074960 MS2_EXPLAINED_INTENSITY=0.8601 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.716644287109375 124948.3984375 67.05426788330078 102798.640625 67.96318817138672 19565.365234375 69.0699691772461 101161.7109375 70.02874755859375 30774.115234375 70.06522369384766 93994.4609375 71.08557891845703 49914.1875 74.0237045288086 51266.49609375 75.98432159423828 21422.890625 81.06987762451172 30101.3125 84.08079528808594 8299854.5 84.08393859863281 26397.154296875 85.06485748291016 38308.734375 85.0841293334961 21562.46484375 85.10123443603516 54158.35546875 87.05535888671875 222611.0625 88.03935241699219 90149.984375 89.97972106933594 20063.9921875 94.06511688232422 47623.921875 95.04924774169922 38869.91796875 95.08555603027344 57431.23046875 101.1073989868164 146467.984375 108.31306457519531 20431.798828125 110.1976318359375 22114.08984375 111.0918960571289 167557.203125 112.07585144042969 152747.3125 116.03413391113281 25029.23046875 118.2340087890625 20181.1953125 125.22164154052734 19202.64453125 129.10238647460938 6662470.0 129.10792541503906 35639.90625 129.10862731933594 33881.54296875 130.0862579345703 136076.609375 133.0609130859375 248813.75 135.0081024169922 21229.08984375 139.08670043945312 52993.66015625 141.15342712402344 22382.830078125 147.11305236816406 190983.15625 162.2146453857422 23500.296875 168.341064453125 23774.35546875 178.06039428710938 22151.052734375 199.10792541503906 34169.84765625 209.09225463867188 32064.833984375 227.38499450683594 31203.76953125 244.1290283203125 24689.55078125 261.15582275390625 72134.9765625 268.49456787109375 22819.37109375 270.9471130371094 19171.798828125 326.3731689453125 21607.83984375 330.5028991699219 22300.58984375 405.3841857910156 278663.5 414.12969970703125 21980.125 423.3948669433594 2431663.0 424.39801025390625 32600.443359375 441.4051818847656 57888.484375 488.65240478515625 23597.330078125 537.4389038085938 141583.125 538.4219970703125 272608.3125 555.3905639648438 29075.3984375 555.4483032226562 2501004.25 556.4296264648438 215107.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2L PEPMASS=558.393742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2L SCANS=1561 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-0f79-9404100000-9589140ecbcc1fdfe44d MS2_EXPLAINED_INTENSITY=0.973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010719299316406 154799.90625 67.05432891845703 13111.6943359375 69.06997680664062 5863.919921875 70.02881622314453 84019.8203125 70.18907165527344 3057.549560546875 70.8514633178711 2796.130615234375 71.08560943603516 27753.607421875 71.49214935302734 2564.61669921875 72.39453887939453 2996.297607421875 80.1084976196289 3028.65771484375 81.06995391845703 21321.6171875 82.02884674072266 7841.86279296875 83.08560943603516 10246.876953125 84.08081817626953 8646.5654296875 85.10122680664062 12586.9833984375 87.02637481689453 5628.9248046875 87.05537414550781 404035.78125 88.0394058227539 16301.158203125 89.05974578857422 6935.5830078125 91.6701889038086 3032.02685546875 93.06993103027344 3502.45947265625 95.0855941772461 21713.140625 97.10121154785156 6507.9931640625 98.02374267578125 9528.353515625 102.05513000488281 7780.44580078125 104.05298614501953 45537.2265625 105.07001495361328 10616.81640625 106.37142181396484 3182.69873046875 109.10135650634766 10385.5869140625 110.07148742675781 10014.6962890625 111.05551147460938 12240.333984375 115.05043029785156 15668.8388671875 123.1170654296875 6412.7275390625 123.9267578125 2859.375 124.03954315185547 11628.849609375 125.07112884521484 8503.904296875 125.13282775878906 4713.9921875 133.03196716308594 35219.015625 133.0863037109375 4571.6474609375 136.03936767578125 17115.74609375 136.6533203125 3177.014404296875 141.06922912597656 3213.31884765625 150.0585174560547 105356.0078125 153.0659942626953 27207.1484375 157.0610809326172 10017.296875 159.05885314941406 15423.833984375 159.19357299804688 3261.8955078125 170.09251403808594 6481.2802734375 171.076904296875 5169.45849609375 182.044921875 14567.2705078125 199.07167053222656 7492.42919921875 205.06442260742188 3741.019287109375 218.09640502929688 3305.663330078125 229.06460571289062 10132.375 239.2372589111328 39835.8203125 247.0753173828125 6621.8896484375 256.2640075683594 6251.228515625 264.1015319824219 7046.52197265625 325.2854309082031 39097.46875 334.9975280761719 3347.312744140625 336.07373046875 3111.55810546875 353.2802734375 312506.46875 354.2836608886719 4447.97900390625 354.49920654296875 3508.758056640625 377.116455078125 3009.172119140625 377.27972412109375 3566.88916015625 391.2953796386719 14576.1923828125 437.3012390136719 19268.4609375 439.2994079589844 94233.5390625 454.3288879394531 10152.853515625 459.27606201171875 3478.95458984375 467.29443359375 12916.111328125 484.3197937011719 5796.0810546875 501.3208923339844 3171.365966796875 502.3322448730469 6245.8837890625 508.70526123046875 3016.1845703125 558.350341796875 10859.3154296875 574.2062377929688 3485.179443359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2M PEPMASS=558.393738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2M SCANS=3226 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-000i-9410200000-a3f03fbb384308e1d170 MS2_EXPLAINED_INTENSITY=0.9808 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04450607299805 19264.798828125 61.01072311401367 3252251.75 67.05431365966797 423772.21875 68.04964447021484 13642.76171875 69.0699691772461 273032.34375 69.45927429199219 12813.2470703125 70.02881622314453 1739858.875 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124.03952026367188 348101.625 125.0711898803711 176374.265625 125.1327133178711 95764.7421875 126.30441284179688 13962.3720703125 127.08686065673828 19978.66015625 129.10247802734375 139093.328125 130.10577392578125 76731.6484375 133.031982421875 953694.375 135.05538940429688 14663.302734375 136.03945922851562 335435.03125 137.13270568847656 133077.65625 138.05511474609375 23514.876953125 139.1483154296875 36951.56640625 141.06607055664062 35182.29296875 144.0657501220703 38319.83984375 150.05850219726562 2569240.0 151.14820861816406 85304.5546875 153.0618896484375 24352.48046875 153.06602478027344 690143.8125 154.04994201660156 38022.140625 155.0819549560547 46510.31640625 157.0609893798828 158500.796875 159.05882263183594 323724.8125 165.1638946533203 31505.8515625 167.1797332763672 19565.96875 170.0925750732422 145825.21875 171.07666015625 138787.375 173.0745086669922 44516.6796875 179.17967224121094 37295.92578125 181.06100463867188 22953.78125 181.19549560546875 33589.3984375 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374.72076416015625 16292.0205078125 381.33172607421875 19042.51171875 381.3478698730469 669139.5625 382.4756164550781 13921.4794921875 382.95184326171875 12923.9853515625 391.332763671875 116809.6015625 409.3076477050781 20575.853515625 409.3428649902344 3666718.25 410.3460998535156 30402.8125 425.40191650390625 24578.05859375 426.0387268066406 13698.095703125 433.343017578125 231344.09375 440.10015869140625 15812.552734375 447.3586120605469 520223.625 493.364501953125 56751.81640625 495.3374938964844 25127.412109375 495.36199951171875 1416768.25 495.3856201171875 34588.5 496.36572265625 32258.34375 515.6185913085938 16167.2216796875 523.356689453125 87733.203125 540.383544921875 92969.890625 541.3683471679688 46874.7734375 558.3985595703125 16834.296875 558.4462890625 159858.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2N PEPMASS=574.421448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(38)35-28(26-30(34)37)32(39)36-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=BLDHUTNIOFVFSG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2N SCANS=4158 ADDUCT=[M+H]+ EXACTMASS=573.41417 FORMULA=C33H55N3O5 SPLASH=splash10-00di-3900000000-21c21d99f87de4558505 MS2_EXPLAINED_INTENSITY=0.9584 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.42984771728516 10573.240234375 65.43097686767578 9770.703125 67.05430603027344 27379.626953125 69.06989288330078 18077.26953125 70.02879333496094 174770.0625 70.06517791748047 102013.359375 71.08562469482422 55716.1875 74.023681640625 119044.71875 79.0541763305664 10460.6171875 81.06989288330078 33900.0078125 83.0855712890625 20857.556640625 84.08076477050781 14032.95703125 85.1011962890625 18634.78125 87.05534362792969 909438.375 88.03934478759766 68762.765625 90.1269760131836 10078.140625 91.05430603027344 59773.86328125 93.06993865966797 78500.6015625 94.44335174560547 9199.6484375 95.04914093017578 20127.28515625 95.0855941772461 57651.43359375 97.10126495361328 29995.2109375 98.02379608154297 9901.728515625 98.51097869873047 8332.9951171875 102.05514526367188 9259.3974609375 103.05432891845703 220020.34375 105.06990051269531 20808.041015625 105.81416320800781 9452.4716796875 109.10128021240234 24327.548828125 111.11693572998047 21368.25390625 115.05036163330078 29846.34375 116.034423828125 30791.078125 118.06520080566406 13192.7197265625 119.7318115234375 8547.1630859375 120.0809097290039 3216884.0 120.08661651611328 9971.619140625 120.34369659423828 8057.990234375 121.0843276977539 21144.591796875 123.1170425415039 20224.712890625 129.0701446533203 11512.9736328125 129.33291625976562 9285.708984375 130.06524658203125 13552.55859375 131.04922485351562 19177.29296875 133.06092834472656 666970.125 146.06045532226562 12153.8486328125 163.40106201171875 9160.1328125 166.0863800048828 112569.7734375 172.07586669921875 51939.21875 175.08670043945312 22458.158203125 180.71107482910156 8658.3662109375 182.06027221679688 19548.35546875 188.34237670898438 8236.46875 189.10238647460938 20825.763671875 197.91799926757812 8127.833984375 200.07090759277344 29170.5703125 200.6609344482422 8615.11328125 209.0922393798828 10604.7236328125 217.09756469726562 29711.12109375 219.1129608154297 13611.5361328125 219.31272888183594 8493.146484375 227.38775634765625 10843.2392578125 228.6344757080078 10433.9267578125 249.19419860839844 10311.17578125 251.4254608154297 10079.560546875 261.83056640625 8975.814453125 263.1026306152344 21002.212890625 277.2889099121094 18811.99609375 280.1295166015625 16685.6171875 295.2997131347656 70386.9375 304.3256530761719 9107.955078125 306.7942199707031 8517.11328125 312.3267517089844 13861.26171875 320.39874267578125 8945.376953125 357.2109680175781 9284.853515625 381.34735107421875 57823.3203125 392.9388427734375 9216.24609375 409.34283447265625 225690.28125 414.3730163574219 108863.7265625 442.3683776855469 97013.6953125 511.38970947265625 104001.609375 528.7125854492188 9488.3564453125 574.4193115234375 64314.74609375 574.45849609375 20311.021484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2O PEPMASS=524.405823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2O SCANS=3563 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-7301090000-10039bd82332581c0372 MS2_EXPLAINED_INTENSITY=0.5714 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 364085.78125 56.37560272216797 19015.275390625 56.904518127441406 10527.3603515625 57.033531188964844 75486.9765625 57.0699462890625 289741.75 57.26063537597656 9504.041015625 57.80711364746094 9625.767578125 58.065189361572266 273068.8125 58.26749801635742 220767.265625 58.27153396606445 20697.328125 59.460792541503906 9945.3271484375 67.04640197753906 10619.9609375 67.0542984008789 147121.46875 68.04954528808594 39323.1796875 69.06997680664062 96173.6640625 70.02881622314453 44371.7109375 70.06519317626953 68146.1328125 71.08557891845703 219496.5625 72.06836700439453 14327.666015625 73.07605743408203 31925.712890625 74.06005859375 31588.392578125 75.0440902709961 45059.3828125 75.94403076171875 11064.302734375 78.1933822631836 10841.09375 79.05424499511719 22439.486328125 81.06993865966797 131123.953125 82.02876281738281 36463.85546875 82.06519317626953 135759.953125 83.06044006347656 50354.3515625 83.08552551269531 85406.390625 84.04444885253906 1856820.25 84.08084106445312 305967.0 85.02845001220703 54783.0234375 85.10124206542969 114003.1015625 86.02127838134766 11197.1396484375 86.06007385253906 30047.408203125 93.07011413574219 17435.42578125 93.2622299194336 9081.8876953125 94.06523132324219 65045.71875 95.08560180664062 167184.984375 96.04442596435547 17942.568359375 96.08085632324219 29245.626953125 97.05229187011719 15252.220703125 97.10124969482422 57112.140625 98.06008911132812 11509.7353515625 99.53112030029297 10195.6103515625 101.07106018066406 188220.546875 102.05500030517578 38685.6796875 105.62228393554688 10132.9326171875 109.10137939453125 63786.15625 110.06025695800781 87935.15625 111.11685180664062 11170.08203125 112.07579040527344 50699.140625 112.11206817626953 13541.6708984375 114.05533599853516 11643.47265625 122.06023406982422 92418.765625 123.11693572998047 22988.294921875 124.03941345214844 16359.6669921875 124.07597351074219 12853.4853515625 127.08674621582031 27325.6953125 128.03448486328125 13721.2109375 128.07078552246094 54881.9296875 129.06600952148438 59762.2734375 129.1023712158203 43857.3046875 130.05003356933594 612631.5 130.05328369140625 18237.494140625 130.08648681640625 26867.916015625 139.05020141601562 16677.513671875 139.08673095703125 54012.89453125 140.07066345214844 31203.626953125 147.07656860351562 230730.84375 147.11289978027344 14037.8115234375 150.05506896972656 41653.37890625 152.14300537109375 12346.4365234375 155.54994201660156 11992.8291015625 156.06570434570312 199331.859375 166.15948486328125 10912.466796875 167.08175659179688 21273.138671875 167.11814880371094 18876.322265625 168.06568908691406 35367.48046875 170.04490661621094 209959.359375 171.37826538085938 12163.818359375 172.30575561523438 10938.5859375 173.09217834472656 101987.0546875 185.0922088623047 48023.4296875 195.0767059326172 10533.3115234375 196.06056213378906 93324.2578125 206.54586791992188 10510.7333984375 212.1029815673828 18991.876953125 213.08709716796875 33638.66796875 230.11334228515625 14021.154296875 237.385009765625 11079.2265625 290.40008544921875 11780.158203125 295.2999267578125 20929.546875 322.3468933105469 68377.28125 334.34722900390625 33713.50390625 336.89215087890625 10438.9990234375 350.34197998046875 442740.90625 351.33721923828125 34398.46484375 352.32135009765625 47572.33984375 363.2701110839844 11959.298828125 368.2956848144531 10030.0576171875 378.3366394042969 113363.7421875 395.3638610839844 93933.4453125 396.347412109375 127953.0 432.89703369140625 9537.70703125 435.3575744628906 13733.6318359375 461.3376159667969 11092.0986328125 471.1647033691406 10927.0107421875 478.40087890625 35589.65234375 506.39739990234375 15872.6845703125 506.4325866699219 53131.609375 507.3796691894531 345448.0 524.3541870117188 25962.810546875 524.4061279296875 5809239.5 524.4410400390625 354363.25 525.4097290039062 76065.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2P PEPMASS=524.405642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2P SCANS=3897 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-9001000000-c184ce1c16b435023d0d MS2_EXPLAINED_INTENSITY=0.7693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049503326416016 63178.640625 56.9688835144043 33148.83984375 57.06992721557617 55380.4921875 58.065189361572266 127980.2578125 62.31515884399414 38133.890625 63.614463806152344 32099.6953125 66.7137222290039 34573.57421875 68.04955291748047 61015.73046875 69.0699691772461 38822.06640625 70.04961395263672 34425.46875 70.06230163574219 76615.65625 70.062744140625 37895.9609375 70.0651626586914 15101344.0 70.06749725341797 83916.125 70.08001708984375 33006.62890625 71.06222534179688 124646.4140625 71.06855010986328 1598880.375 71.07133483886719 47627.21484375 71.08560943603516 72152.71875 78.27581787109375 34274.08984375 81.06990051269531 74059.9609375 81.12259674072266 32463.220703125 84.04446411132812 231647.21875 84.08090209960938 158551.546875 90.6453857421875 32309.947265625 95.08560943603516 75928.9296875 101.52426147460938 30914.978515625 106.4222412109375 32638.28515625 107.2387466430664 32941.7421875 112.54159545898438 33222.83984375 122.06028747558594 30030.58984375 129.28407287597656 44089.59765625 129.3170166015625 34010.98828125 130.0501251220703 40557.5703125 130.70736694335938 38179.1484375 133.95700073242188 33365.703125 164.51499938964844 32138.76953125 166.00662231445312 31638.87109375 167.3290252685547 43558.765625 175.81817626953125 36328.8359375 200.72015380859375 36283.17578125 213.08718872070312 72279.609375 230.1138153076172 49937.00390625 231.09786987304688 188696.140625 257.6604919433594 31207.53515625 268.36456298828125 33315.13671875 297.7046813964844 33631.21484375 304.19677734375 33761.41796875 350.3415832519531 39891.109375 364.35772705078125 1215540.0 365.36126708984375 829949.125 378.9337158203125 39733.85546875 392.3526306152344 714758.0625 393.3560791015625 603239.5625 397.35015869140625 42188.58203125 507.3794860839844 46122.1640625 507.43414306640625 54591.91015625 525.3899536132812 664794.0 525.4107055664062 228550.890625 525.4456787109375 306656.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2Q PEPMASS=514.385315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ser (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)29-22(20-24(28)32)26(34)30-23(21-31)27(35)36/h22-23,31H,2-21H2,1H3,(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=AKPDIGLLCLQUOP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2Q SCANS=1552 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-0c3cd79736a0b8435b99 MS2_EXPLAINED_INTENSITY=0.8429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 54692.01171875 57.06995391845703 27890.279296875 57.1540641784668 36101.953125 58.147098541259766 3965.719970703125 61.91260528564453 4611.3916015625 67.0542984008789 44533.73046875 69.06997680664062 25455.7890625 70.0651626586914 20859.71875 71.08561706542969 16548.666015625 81.06989288330078 11862.5517578125 82.06517028808594 9323.30859375 83.08552551269531 7682.26025390625 84.04280853271484 5190.7412109375 84.04443359375 153984.015625 84.06006622314453 6531.47412109375 84.07742309570312 5486.98681640625 84.08077239990234 2204893.25 84.0837631225586 5692.15966796875 84.08414459228516 6990.9052734375 84.08472442626953 5746.802734375 84.10057830810547 7029.41845703125 85.02841186523438 6573.18701171875 85.06482696533203 6884.35986328125 85.0777816772461 5162.81884765625 85.08421325683594 31563.15625 89.05975341796875 10329.169921875 95.0492172241211 6816.45263671875 95.0855712890625 13233.212890625 101.10745239257812 58264.79296875 102.0550765991211 68374.1484375 105.0699234008789 11729.017578125 108.89900207519531 4773.7109375 109.10113525390625 6605.78564453125 111.09181213378906 30005.1953125 112.0758285522461 37399.62890625 118.24576568603516 4591.87646484375 129.09629821777344 5464.35595703125 129.10238647460938 1548550.0 130.0499725341797 31683.673828125 130.08642578125 64434.5390625 130.10577392578125 25459.93359375 147.07662963867188 28873.515625 147.11297607421875 87638.796875 148.060546875 19110.5234375 148.079833984375 4921.51708984375 164.16989135742188 4717.40966796875 170.34202575683594 5369.6923828125 171.41909790039062 4473.4111328125 195.11309814453125 11624.1943359375 199.58697509765625 4531.46484375 210.35975646972656 4225.21728515625 219.27940368652344 4020.177001953125 240.13449096679688 11388.673828125 256.263671875 6344.234375 258.1452331542969 11766.6142578125 259.1288757324219 6765.986328125 276.1553649902344 30911.025390625 322.3110656738281 4556.72509765625 324.4573059082031 5459.55126953125 347.078369140625 4812.1123046875 349.32147216796875 74217.1796875 353.1302490234375 4094.26708984375 359.1645202636719 4497.90771484375 367.3322448730469 528957.0 368.2803955078125 9391.8515625 368.335693359375 28875.970703125 369.8573303222656 4215.76904296875 379.5885009765625 4847.85302734375 385.3419494628906 10633.783203125 386.3814392089844 5065.2890625 408.1042785644531 4348.02490234375 417.934814453125 4134.6796875 425.9945983886719 4093.007568359375 433.04449462890625 4549.39697265625 478.3638000488281 9145.66796875 483.7280578613281 4539.443359375 496.3751220703125 45290.56640625 497.35882568359375 10483.4794921875 504.16595458984375 3975.680908203125 514.3851928710938 723485.3125 514.436279296875 5860.4833984375 515.388671875 13730.03125 525.1588745117188 4291.46728515625 544.477783203125 4617.44189453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2R PEPMASS=528.400818 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2R SCANS=3408 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-01si-9600160000-ce059ef78b094241d4c8 MS2_EXPLAINED_INTENSITY=0.8635 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 49436.83984375 56.710182189941406 79783.6796875 57.06991958618164 83914.8984375 58.71538543701172 32283.33203125 60.044437408447266 254011.921875 60.64583206176758 9116.3408203125 65.83390808105469 8757.5947265625 67.05427551269531 54629.03125 69.0699234008789 51583.2578125 70.02879333496094 81758.078125 70.06517791748047 33861.44140625 71.0855712890625 84237.4921875 72.45451354980469 9418.0107421875 78.5300521850586 8717.44140625 80.04961395263672 11814.2734375 81.06991577148438 35250.30859375 83.06031799316406 21515.2265625 83.08560180664062 28422.060546875 84.04280090332031 23030.568359375 84.04442596435547 530531.625 84.07930755615234 7297.33447265625 84.080810546875 1528160.75 84.5489501953125 9414.3017578125 85.06487274169922 16666.181640625 85.10124206542969 32678.83203125 87.05535125732422 156361.109375 88.03927612304688 20554.640625 89.05970764160156 13649.0400390625 95.0855941772461 62615.33203125 96.04447937011719 9939.5439453125 97.10128784179688 21623.052734375 98.09657287597656 20185.6484375 98.8520736694336 9412.1904296875 100.38626098632812 10239.591796875 100.51078033447266 9949.8095703125 101.07105255126953 37687.94921875 101.10738372802734 31681.310546875 101.9969482421875 9245.5439453125 102.05504608154297 39373.5078125 105.06570434570312 11837.0390625 108.04460144042969 18231.341796875 109.10136413574219 30917.119140625 111.0555419921875 15176.20703125 111.09182739257812 15315.275390625 111.11674499511719 11006.1767578125 112.07577514648438 19232.123046875 114.05502319335938 11697.5048828125 116.0343017578125 39257.453125 117.0951156616211 10899.1181640625 120.70277404785156 9268.1240234375 125.07112884521484 29203.291015625 126.0550765991211 26635.40234375 129.06605529785156 13362.01171875 129.09898376464844 17098.89453125 129.10238647460938 1038433.4375 129.1068115234375 14101.373046875 130.0500030517578 340664.28125 130.0863800048828 107053.7265625 132.71881103515625 10619.697265625 132.8671112060547 9934.638671875 133.0860137939453 14326.5712890625 135.0920867919922 9711.677734375 136.03956604003906 35772.1640625 137.68772888183594 11766.9892578125 147.07652282714844 109439.40625 147.11288452148438 88614.484375 153.0659942626953 25291.572265625 154.05007934570312 11242.349609375 164.07411193847656 21708.716796875 164.23814392089844 9023.552734375 170.04469299316406 44813.4296875 171.07647705078125 36485.7109375 174.10107421875 10048.556640625 182.04478454589844 27261.87890625 183.70362854003906 9161.017578125 198.08740234375 33306.80078125 199.071533203125 105982.390625 200.4561767578125 9235.853515625 215.75357055664062 9424.529296875 216.09811401367188 77604.296875 216.1345672607422 17655.58203125 220.79995727539062 8976.3310546875 222.85960388183594 8837.1982421875 225.33047485351562 9121.28515625 234.14498901367188 19420.251953125 243.17286682128906 9702.611328125 246.88909912109375 9969.09375 258.7273254394531 9535.533203125 308.3313903808594 18036.21875 312.32611083984375 22603.86328125 336.3265380859375 158010.40625 337.2487487792969 8103.021484375 342.97705078125 9294.568359375 352.32098388671875 13081.1455078125 356.0435485839844 10844.537109375 356.506591796875 8982.4794921875 361.0834655761719 11458.671875 364.3213806152344 27779.98046875 381.3476867675781 50114.04296875 382.3315124511719 38679.41796875 405.3844299316406 45934.390625 409.34326171875 21125.5078125 423.3581237792969 19582.404296875 423.39471435546875 293872.6875 465.36907958984375 18189.884765625 489.5246887207031 9961.6923828125 492.4162292480469 19319.109375 493.3636474609375 211551.953125 494.367431640625 16493.546875 498.3426818847656 10548.623046875 510.390380859375 1722741.625 510.4249267578125 149616.296875 511.3930358886719 46042.89453125 528.4375 715990.25 528.4645385742188 10422.60546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2S PEPMASS=528.401123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2S SCANS=3591 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-004r-9300150000-ef277efbad4332c6e194 MS2_EXPLAINED_INTENSITY=0.7221 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 160855.3125 56.71022033691406 37952.33984375 57.03358840942383 47358.74609375 57.0528678894043 12953.984375 57.0699462890625 137223.15625 57.96310806274414 9629.53125 58.06520462036133 121983.8203125 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57470.59375 396.3470764160156 21106.21875 404.2687683105469 10899.015625 409.3428955078125 343615.8125 421.3429870605469 22775.634765625 447.3587951660156 22773.849609375 465.3695373535156 27811.560546875 482.3852844238281 22336.51171875 485.6632080078125 10710.451171875 493.3644714355469 166847.546875 510.390625 743299.75 510.4278259277344 26943.46875 511.3743591308594 112013.2265625 511.39556884765625 19067.76171875 514.2256469726562 11661.4580078125 525.3716430664062 12405.3037109375 528.3914794921875 1765558.0 528.4373168945312 87059.6328125 529.3707275390625 11877.6689453125 529.394775390625 19146.263671875 553.5347900390625 11158.650390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2T PEPMASS=545.428955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[8 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 7; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2T SCANS=4638 ADDUCT=[M+NH3+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-0002-0000090000-b389120c045deb118774 MS2_EXPLAINED_INTENSITY=0.081 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.60340118408203 266989.9375 61.27877426147461 11909.404296875 69.9565658569336 11007.9541015625 70.06520080566406 265150.4375 72.08089447021484 11870.12890625 76.02156066894531 13725.9169921875 78.01730346679688 24554.48046875 86.37471008300781 10265.5107421875 86.57221221923828 10674.353515625 87.31803131103516 11806.37890625 90.78982543945312 10510.298828125 94.38362884521484 9620.732421875 95.08545684814453 10302.318359375 103.66661071777344 10089.271484375 115.06216430664062 11230.232421875 115.07698822021484 10539.619140625 115.07999420166016 10363.16796875 115.71019744873047 10175.7685546875 120.0809326171875 17007.388671875 123.04684448242188 11782.88671875 138.08396911621094 9756.1318359375 148.78024291992188 11663.58203125 158.55380249023438 11494.9912109375 167.18099975585938 13057.3310546875 261.6287536621094 12529.9306640625 279.38934326171875 11613.708984375 365.1073913574219 15060.7509765625 366.3367614746094 14940.64453125 401.8740234375 11787.3642578125 413.3511047363281 12982.158203125 414.3333435058594 17252.80859375 432.3450927734375 288763.59375 432.36358642578125 17173.548828125 435.0337219238281 12837.2099609375 512.5780639648438 12398.7998046875 545.359375 17435.443359375 545.4292602539062 7316680.5 545.4757080078125 17683.515625 545.4849243164062 38517.25 546.432861328125 125972.2109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2U PEPMASS=613.432057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(41)38-30(25-32(36)40)34(42)39-31(35(43)44)24-27-26-37-29-22-20-19-21-28(27)29/h19-22,26,30-31,37H,2-18,23-25H2,1H3,(H2,36,40)(H,38,41)(H,39,42)(H,43,44)/t30-,31-/m0/s1 INCHIAUX=TXXINOMRICKOTD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2U SCANS=3391 ADDUCT=[M+H]+ EXACTMASS=612.42507 FORMULA=C35H56N4O5 SPLASH=splash10-08fr-1900002000-12a53d03a1fea58c5cbb MS2_EXPLAINED_INTENSITY=0.8086 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.15940856933594 1355775.5 71.08564758300781 171125.109375 78.34236907958984 168689.4375 79.06163787841797 151527.71875 81.04483032226562 486634.90625 82.05262756347656 581796.125 82.13328552246094 151007.640625 83.06044006347656 5088513.5 83.60989379882812 172785.46875 87.32823181152344 156941.0625 91.05430603027344 4644659.5 93.04481506347656 4156800.5 93.04658508300781 275851.53125 95.06048583984375 3070143.25 96.67443084716797 157052.84375 107.0491943359375 345439.03125 110.06645965576172 235712.71875 110.07140350341797 58461716.0 111.0555191040039 384054.03125 119.04933166503906 3090119.75 124.76152038574219 163269.515625 126.2297592163086 208240.0 134.07150268554688 162558.0625 136.07586669921875 12931280.0 138.06646728515625 194057.734375 139.0504913330078 167484.53125 156.07322692871094 184164.0625 156.07688903808594 45229788.0 166.0612335205078 497064.3125 192.6968231201172 194015.90625 203.8773651123047 182810.234375 227.3892059326172 224441.5 228.11363220214844 731122.0 273.1351318359375 241627.828125 284.1031494140625 393314.59375 292.89459228515625 158710.640625 301.1300048828125 777709.8125 302.875732421875 152698.21875 319.1401062011719 1093004.125 370.190673828125 153410.1875 400.24993896484375 206204.46875 404.3640441894531 1309014.125 432.358642578125 2387706.5 433.5940246582031 201119.203125 482.10186767578125 172986.453125 485.3660888671875 186189.140625 515.392578125 179345.625 518.4517211914062 160378.484375 595.422119140625 1653576.875 613.4326171875 30318748.0 614.435791015625 193412.640625 634.663330078125 159663.828125 642.3931884765625 164236.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2V PEPMASS=590.416321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(39)35-28(25-30(34)38)32(40)36-29(33(41)42)24-26-20-22-27(37)23-21-26/h20-23,28-29,37H,2-19,24-25H2,1H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=JXZQPCIFKYHOAD-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2V SCANS=3582 ADDUCT=[M+H]+ EXACTMASS=589.40909 FORMULA=C33H55N3O6 SPLASH=splash10-000i-9510110000-d472d2f80fa7362dcdae MS2_EXPLAINED_INTENSITY=0.9731 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 42829.99609375 67.81261444091797 5473.416015625 69.06989288330078 32691.62109375 70.02880096435547 214430.0 71.08558654785156 63961.67578125 74.79138946533203 5908.8984375 81.06993865966797 71306.9921875 81.77679443359375 5742.39990234375 83.08558654785156 50744.6875 84.080810546875 13363.673828125 85.0396957397461 61480.5390625 85.10123443603516 44210.98046875 87.05533599853516 1169162.875 88.03937530517578 48402.11328125 89.78225708007812 5709.23486328125 91.05430603027344 115869.1171875 95.04923248291016 27710.82421875 95.08563995361328 81190.7265625 97.10123443603516 35875.2265625 98.02379608154297 24845.1875 99.05541229248047 24129.072265625 106.04885864257812 5817.12939453125 107.04927062988281 105193.1796875 109.10136413574219 28848.64453125 111.11695098876953 15569.1376953125 115.05036926269531 48388.15625 119.0492935180664 121068.4765625 121.06488800048828 12840.0673828125 122.29360961914062 5721.82421875 123.04422760009766 100013.046875 123.11703491210938 27950.337890625 125.13276672363281 7267.4462890625 133.0860595703125 11312.1953125 134.06011962890625 8979.390625 135.0442352294922 18269.666015625 136.0758514404297 282373.53125 137.13258361816406 19811.919921875 145.0648956298828 30684.916015625 146.06011962890625 30696.203125 147.04412841796875 34628.33203125 151.06199645996094 7723.4580078125 151.14828491210938 7022.33251953125 152.05416870117188 20462.31640625 160.0758514404297 13610.2333984375 162.05514526367188 12719.4716796875 165.05477905273438 107365.453125 170.0601348876953 7900.06201171875 173.05995178222656 7635.68798828125 182.0813446044922 222785.546875 188.07083129882812 68456.96875 198.05519104003906 28555.609375 205.09747314453125 17466.455078125 211.22402954101562 5584.05517578125 211.95765686035156 5629.73583984375 216.06568908691406 31799.734375 227.386474609375 7560.708984375 227.56222534179688 6147.0341796875 233.09228515625 57443.4765625 235.10800170898438 19116.921875 238.89019775390625 5620.29150390625 250.1186981201172 16078.5556640625 261.087158203125 10565.5400390625 262.0710754394531 8046.0224609375 277.288818359375 28080.111328125 279.09814453125 12371.33984375 295.2998352050781 106778.171875 296.12481689453125 10530.7607421875 312.3267822265625 32410.10546875 367.853759765625 8745.3876953125 381.3478698730469 78896.375 391.3336486816406 7580.93701171875 409.34283447265625 355787.09375 499.389404296875 10257.1494140625 527.3847045898438 221853.21875 583.590576171875 5791.09130859375 590.376220703125 52414.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2W PEPMASS=526.421631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(34)31-24(22-25(30)33)28(35)32-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=MQFHFLXWTIKKRM-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2W SCANS=4099 ADDUCT=[M+H]+ EXACTMASS=525.41417 FORMULA=C29H55N3O5 SPLASH=splash10-0079-9200200000-8a9730d972ede3f9df7b MS2_EXPLAINED_INTENSITY=0.9101 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 26255.98828125 57.06996154785156 206739.515625 57.506858825683594 13295.470703125 58.0651969909668 76456.3046875 58.69541931152344 12398.501953125 59.96548080444336 13476.4033203125 61.0107307434082 26635.40234375 65.17278289794922 15683.333984375 67.05430603027344 120608.3125 67.13621520996094 13393.03125 67.56517791748047 14648.615234375 69.0699462890625 77420.1328125 70.02880096435547 380114.125 70.06523895263672 80115.1953125 70.84557342529297 14394.7412109375 71.0855941772461 144381.40625 72.08084869384766 952404.625 74.0237808227539 19191.40625 81.0699234008789 149532.453125 82.06524658203125 33011.1640625 83.08551025390625 65284.71875 84.04450225830078 102475.6328125 84.08085632324219 29162.970703125 84.59556579589844 13009.14453125 85.10128021240234 91473.8203125 85.49752044677734 14233.71875 87.05536651611328 2394666.75 88.03936767578125 73507.8046875 94.06523132324219 33140.4375 94.24748992919922 15234.1015625 95.08563232421875 158004.015625 96.08074951171875 22155.349609375 97.101318359375 92464.109375 98.02385711669922 72171.25 98.06013488769531 15775.7294921875 99.09182739257812 72808.28125 102.05506896972656 22059.544921875 109.10140228271484 63656.7578125 110.02384948730469 94344.1875 111.11695098876953 56096.4453125 113.55386352539062 12268.517578125 115.0503921508789 85276.0 117.0190658569336 14891.8759765625 118.08643341064453 138806.5 121.55099487304688 12311.44140625 123.1170654296875 54081.63671875 124.075927734375 49910.23828125 127.08685302734375 75544.6640625 133.06097412109375 129896.3671875 137.13255310058594 34263.86328125 141.10238647460938 271752.25 147.9117431640625 15441.7294921875 151.1483612060547 25729.54296875 151.23777770996094 14781.0537109375 152.0707550048828 172252.828125 169.09739685058594 94892.6640625 173.0920867919922 21517.484375 175.1082763671875 14387.828125 179.48602294921875 14607.8095703125 186.12396240234375 57210.578125 192.8267822265625 13056.8447265625 198.0760498046875 30828.41796875 210.70176696777344 13900.068359375 215.10292053222656 33174.3671875 219.66969299316406 12406.8134765625 232.12969970703125 28408.671875 249.48626708984375 15661.6796875 251.92733764648438 14626.9306640625 277.289306640625 24698.533203125 295.29986572265625 181639.875 305.2095642089844 18676.564453125 312.3267822265625 51036.5234375 331.7359924316406 16852.51953125 369.2586975097656 13930.2890625 381.3477783203125 130928.7265625 394.369384765625 29007.921875 409.34283447265625 704515.5 435.395263671875 15332.701171875 451.98712158203125 15100.763671875 463.3898620605469 548490.5625 478.2422790527344 13161.2412109375 526.3917846679688 170517.421875 526.41552734375 27364.1328125 526.4591064453125 38922.3671875 527.3881225585938 277305.90625 555.3491821289062 17045.701171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2X PEPMASS=557.379578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)30-24(22-27(35)36)28(37)31-23(29(38)39)20-21-26(33)34/h23-24H,2-22H2,1H3,(H,30,32)(H,31,37)(H,33,34)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=ILCZKBUQOOQJCO-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2X SCANS=3467 ADDUCT=[M+H]+ EXACTMASS=556.37237 FORMULA=C29H52N2O8 SPLASH=splash10-001s-9800000000-6733c67bd93213473848 MS2_EXPLAINED_INTENSITY=0.9569 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.218902587890625 10433.78125 67.05426025390625 51143.60546875 69.0699234008789 33725.21875 70.02880096435547 174205.46875 70.06513977050781 60064.20703125 70.2284164428711 10886.234375 71.0855941772461 78549.6484375 74.0237045288086 52209.51953125 74.6623306274414 10470.806640625 79.35082244873047 10916.8642578125 81.06991577148438 52454.69921875 83.08564758300781 19822.2890625 84.04444885253906 2148235.5 84.08084869384766 207680.84375 85.02843475341797 94209.4375 85.04780578613281 30829.01171875 85.06493377685547 13476.2763671875 85.08419799804688 37501.38671875 85.1012191772461 38455.86328125 87.05533599853516 49493.29296875 88.03937530517578 1719455.375 89.05973052978516 25610.021484375 95.08560943603516 86042.546875 97.03975677490234 24331.703125 97.10124206542969 16557.345703125 101.05733489990234 10853.015625 101.2436294555664 10775.34375 102.05506896972656 1198383.75 105.070068359375 15240.08984375 107.69236755371094 13315.884765625 109.1012954711914 12225.50390625 111.05548858642578 16013.91015625 116.03433990478516 15215.837890625 125.07112884521484 12718.875 129.10240173339844 84358.71875 130.050048828125 687360.0 130.0532684326172 14661.4697265625 130.10585021972656 20313.57421875 131.03392028808594 12904.640625 133.0609130859375 56279.66796875 134.0449981689453 54038.3203125 134.06422424316406 14863.2373046875 136.03945922851562 186715.375 139.05032348632812 34660.87890625 147.0765838623047 46322.0390625 148.0605926513672 1788508.5 154.04978942871094 16388.36328125 157.06076049804688 21336.50390625 181.06056213378906 18776.234375 182.0449676513672 31688.080078125 185.05584716796875 118732.890625 199.07156372070312 28194.140625 203.0663604736328 24936.16796875 217.08180236816406 53763.8984375 221.4108428955078 10746.94921875 227.38565063476562 14635.6201171875 245.07708740234375 71089.515625 262.702880859375 10703.2705078125 263.0876770019531 61934.90234375 295.2989501953125 13919.6044921875 305.83184814453125 12261.611328125 306.2399597167969 11741.373046875 313.1457824707031 11024.359375 324.2040710449219 11360.2265625 358.4292907714844 14160.494140625 392.6079406738281 13602.7822265625 395.75213623046875 11800.423828125 396.3477478027344 42267.109375 402.744140625 11091.2001953125 410.3269348144531 229204.421875 424.3425598144531 228238.53125 424.39892578125 21159.04296875 425.3460388183594 14944.1943359375 493.3638610839844 24541.521484375 557.4447631835938 125905.0703125 557.4730834960938 27094.06640625 577.5803833007812 13201.7314453125 578.4563598632812 14187.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2Y PEPMASS=565.396118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2Y SCANS=3367 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-03di-2900220000-6d1236cfe2fb5b4c0bc3 MS2_EXPLAINED_INTENSITY=0.8374 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.82200241088867 166399.421875 65.8371353149414 22642.091796875 66.478759765625 25988.59375 68.04959869384766 49265.51171875 69.643798828125 25076.34375 71.08560180664062 37542.54296875 73.49987030029297 21215.158203125 79.20417022705078 23509.9921875 81.0448226928711 157071.546875 82.0526351928711 79823.5625 83.06047058105469 1678015.125 83.96272277832031 24330.384765625 88.03936767578125 63590.44921875 88.10018920898438 24598.994140625 90.78773498535156 23459.666015625 92.70197296142578 21763.205078125 93.04290771484375 44617.86328125 93.04483032226562 1227246.875 94.05256652832031 20717.771484375 95.06051635742188 635796.875 95.06245422363281 13731.0029296875 95.08574676513672 57824.578125 104.82123565673828 20868.26171875 105.07001495361328 36700.94140625 110.06382751464844 24517.357421875 110.06466674804688 23233.705078125 110.07135009765625 12444553.0 110.0765609741211 51072.078125 111.05561828613281 51909.578125 111.06834411621094 28185.826171875 111.07474517822266 36935.66796875 121.03984069824219 22297.02734375 123.04265594482422 24948.66015625 135.5526885986328 22264.470703125 136.0872039794922 51507.1328125 138.0662078857422 24569.611328125 154.0755615234375 21488.849609375 156.07693481445312 631749.6875 160.91400146484375 23585.74609375 164.47412109375 25346.078125 181.1084747314453 49302.453125 190.06143188476562 43978.73828125 207.08804321289062 22703.638671875 225.0985107421875 24596.427734375 243.5542755126953 22233.1875 252.67515563964844 21260.42578125 253.0937042236328 122907.0703125 271.1040954589844 439600.53125 296.557861328125 21543.927734375 338.38787841796875 23351.560546875 363.86572265625 22266.43359375 374.6473693847656 25040.484375 388.3694763183594 35680.0390625 404.3640441894531 1491726.625 405.36639404296875 25574.396484375 412.5858154296875 21405.48046875 432.35894775390625 2288549.75 432.5419921875 23261.185546875 433.3626403808594 74426.7578125 450.36981201171875 61539.28515625 547.3854370117188 357735.4375 565.3964233398438 3470531.5 566.4000854492188 40821.88671875 566.4280395507812 42375.19140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW2Z PEPMASS=565.396118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW2Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW2Z SCANS=3217 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-0900-2900030000-600a5471d988715fa0e2 MS2_EXPLAINED_INTENSITY=0.766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82083511352539 78647.34375 62.822021484375 425948.0 66.04962921142578 43806.38671875 67.88592529296875 40229.33203125 68.04962158203125 70953.453125 69.0699691772461 64518.9765625 70.02885437011719 188892.796875 70.4021987915039 35620.69140625 71.08561706542969 142689.34375 72.2306137084961 39449.4140625 72.94743347167969 36645.90234375 74.66651916503906 37899.07421875 74.92008209228516 35700.68359375 75.00797271728516 40412.66796875 78.71956634521484 38288.1015625 81.04473876953125 201167.4375 81.06990814208984 76082.7890625 82.05267333984375 116205.59375 83.0604476928711 1454251.0 84.06376647949219 46229.9765625 85.03976440429688 45237.46484375 85.10122680664062 65862.796875 87.05533599853516 92637.9921875 88.03939819335938 948266.75 93.0448226928711 877422.9375 95.05854797363281 64587.10546875 95.06047821044922 1114770.5 95.0855941772461 58431.02734375 97.17684173583984 36179.44140625 101.36882781982422 40973.09375 105.07001495361328 65061.3828125 108.05574798583984 93356.9453125 110.06707763671875 64902.84375 110.07140350341797 14616116.0 110.07595825195312 54821.38671875 110.07650756835938 62505.68359375 111.05545806884766 126294.6484375 111.0685806274414 90365.15625 111.07479095458984 354036.8125 112.08705139160156 69850.8046875 117.89596557617188 41947.94140625 120.0557861328125 54698.3046875 122.07160186767578 80875.0546875 123.40983581542969 36103.98046875 124.72311401367188 35494.875 134.0714874267578 77902.5 136.05078125 126238.5546875 136.08709716796875 412934.0 140.4749298095703 36621.08203125 154.52285766601562 41700.8203125 156.076904296875 10403200.0 157.080322265625 221986.484375 162.06629943847656 152393.015625 165.07737731933594 209833.8125 166.0613250732422 154420.65625 172.05059814453125 54789.859375 173.01881408691406 42514.6640625 180.07693481445312 93680.984375 190.06126403808594 479315.15625 191.06488037109375 52342.53125 191.09359741210938 49371.15625 192.07696533203125 67167.59375 207.088134765625 335394.1875 208.07200622558594 92633.1953125 225.09844970703125 324133.375 228.50726318359375 41840.1171875 235.08303833007812 188010.21875 236.0668182373047 394507.8125 253.09347534179688 869725.125 265.2622375488281 43494.30078125 271.10406494140625 784403.6875 280.6011962890625 51064.77734375 363.33770751953125 51725.76171875 388.94683837890625 42760.828125 404.3634338378906 68439.921875 432.3589172363281 188118.65625 503.3954162597656 114185.171875 547.3850708007812 1400410.625 548.3899536132812 223220.515625 565.3958740234375 9483350.0 566.3985595703125 62500.1953125 576.8032836914062 41293.6171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW30 PEPMASS=547.38562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW30 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW30 SCANS=3509 ADDUCT=[M-H2O+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-0002-2840090000-a9cd081310bb75484a2e MS2_EXPLAINED_INTENSITY=0.5991 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065189361572266 6920.48388671875 60.04238510131836 4776.31298828125 60.18310546875 5415.10888671875 60.8208122253418 104272.53125 65.27139282226562 4832.35791015625 67.05430603027344 19386.42578125 70.02880096435547 53321.19140625 70.19343566894531 5402.82568359375 71.08555603027344 30891.06640625 74.06021881103516 7131.85107421875 74.9798355102539 5907.01416015625 77.60196685791016 4817.501953125 81.04479217529297 42274.43359375 81.0699234008789 10156.3388671875 82.0526351928711 15647.283203125 83.0604476928711 81932.9140625 84.04442596435547 18235.841796875 84.08084106445312 69772.9140625 84.1328125 5389.98974609375 85.10121154785156 18957.21875 86.3504409790039 5653.9208984375 93.04479217529297 75403.625 94.05260467529297 14669.7353515625 94.68539428710938 4695.47802734375 95.06047821044922 69819.4375 95.08560943603516 12640.505859375 96.06837463378906 6757.20458984375 99.055419921875 11939.314453125 107.0492172241211 17176.712890625 107.06046295166016 16371.8623046875 108.05583190917969 13682.65234375 109.03971862792969 21550.662109375 110.07141876220703 986443.75 110.95531463623047 5247.92333984375 111.0555191040039 15816.6103515625 111.07457733154297 6141.7880859375 112.08702087402344 16968.287109375 112.40113067626953 5367.72802734375 120.05583953857422 24784.125 120.08099365234375 19636.275390625 122.07121276855469 5173.447265625 123.05552673339844 8707.8798828125 126.63219451904297 5240.34814453125 129.10226440429688 8055.87109375 130.08645629882812 7604.7607421875 134.0714874267578 22518.703125 135.05545043945312 23171.5390625 136.04574584960938 6780.23779296875 136.0507049560547 475427.59375 136.08705139160156 6828.8603515625 136.579833984375 5102.9482421875 137.08230590820312 17838.0546875 139.58746337890625 4668.7646484375 144.05580139160156 34333.4609375 146.07135009765625 11581.0537109375 147.06655883789062 7003.93408203125 156.076904296875 86030.6640625 162.06629943847656 88837.7421875 163.05029296875 10568.642578125 165.07713317871094 47670.828125 171.39138793945312 5152.65478515625 172.05068969726562 66181.875 172.266357421875 5191.89892578125 174.0662841796875 7942.21630859375 179.0928192138672 27921.25 189.07736206054688 45881.60546875 189.9250030517578 4675.728515625 190.061279296875 446821.53125 190.06704711914062 12049.203125 191.09326171875 23333.10546875 192.07688903808594 26529.03125 193.01333618164062 11594.28125 193.084716796875 8886.0634765625 197.41908264160156 5003.25537109375 206.82595825195312 6105.11572265625 207.08786010742188 774383.625 209.10342407226562 11469.130859375 218.056640625 12840.193359375 224.11985778808594 5997.7333984375 225.09841918945312 5788.07275390625 235.08277893066406 77973.328125 236.0668182373047 70101.1875 236.99192810058594 4805.4931640625 241.67263793945312 5438.291015625 246.92735290527344 5050.9072265625 247.6448516845703 5340.75048828125 253.09341430664062 360169.34375 253.10227966308594 8018.46923828125 254.09686279296875 5128.28173828125 285.48529052734375 5071.94140625 316.3434753417969 5120.3525390625 320.8444519042969 4737.82080078125 324.7901306152344 5778.4189453125 351.9600830078125 5220.8662109375 356.1739501953125 4920.95654296875 397.6714172363281 5342.3564453125 440.60418701171875 5911.8291015625 441.4054870605469 58594.88671875 483.3695373535156 6895.83740234375 501.3810729980469 31734.9375 529.3924560546875 60188.2265625 542.0104370117188 5269.48388671875 547.3858032226562 2694801.25 547.44140625 17820.7890625 548.38916015625 61945.33984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW31 PEPMASS=541.421082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW31 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW31 SCANS=4196 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-0fl9-9300100000-16d7f97fdb9dd9a69098 MS2_EXPLAINED_INTENSITY=0.9605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.32250213623047 33912.3203125 67.05441284179688 35383.78515625 69.06999969482422 54102.4921875 70.065185546875 570830.8125 71.08560943603516 51227.48828125 72.08084106445312 3665816.75 75.40542602539062 27013.876953125 76.51776885986328 32948.078125 79.95210266113281 27198.171875 80.91364288330078 27523.056640625 81.0699462890625 57183.67578125 84.04444885253906 2837019.75 84.04615020751953 67189.859375 86.0949935913086 21135.51171875 86.09649658203125 3226592.0 95.08560943603516 50324.9921875 100.0300521850586 29200.728515625 102.05194854736328 42214.23828125 102.0550765991211 2693536.5 105.23860931396484 27208.142578125 107.53229522705078 33083.765625 118.08644104003906 265238.21875 127.57943725585938 26983.6015625 130.05001831054688 139022.15625 136.36358642578125 26427.607421875 147.07675170898438 33585.82421875 148.06056213378906 650781.5625 170.9754638671875 28535.1171875 179.40213012695312 27005.673828125 183.11306762695312 45236.92578125 194.00790405273438 31580.5703125 223.6639404296875 31439.775390625 229.11859130859375 79213.625 244.60902404785156 31114.751953125 247.12965393066406 31200.6328125 250.22647094726562 30058.087890625 268.62677001953125 30962.84765625 316.84857177734375 33478.9296875 363.0577087402344 29483.033203125 364.3577880859375 81390.1640625 366.37310791015625 235543.546875 380.3888244628906 333868.9375 394.3679504394531 268007.1875 396.3473815917969 184015.21875 408.3840026855469 265207.5625 412.36669921875 35325.15234375 423.05072021484375 32525.4296875 424.34246826171875 969450.1875 541.4766235351562 64194.640625 547.4261474609375 29424.01171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW32 PEPMASS=541.421387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW32 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW32 SCANS=4322 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-000i-9200000000-95fbf9e8d1506a37d7f1 MS2_EXPLAINED_INTENSITY=0.9701 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.80099105834961 20606.21484375 66.0871353149414 22024.517578125 67.05432891845703 55714.75390625 69.0699462890625 355849.34375 70.02881622314453 380460.34375 70.065185546875 2363675.25 71.08564758300781 101835.15625 72.08086395263672 128679.5625 74.63418579101562 26743.94921875 78.402099609375 24976.671875 81.06993103027344 102582.03125 82.65442657470703 23442.013671875 83.0854721069336 41854.7421875 84.04446411132812 59638.58984375 84.08084869384766 63070.921875 85.03975677490234 38304.3984375 85.10123443603516 42653.2421875 86.09648895263672 4229434.5 86.10002136230469 29337.1171875 87.05537414550781 68439.4296875 87.09978485107422 47088.2734375 88.03937530517578 4661359.5 91.39704895019531 20845.630859375 95.08563995361328 76386.6171875 96.08084106445312 38029.2421875 97.10127258300781 26821.62890625 98.02375793457031 65492.3515625 101.05860137939453 21935.8984375 102.05509948730469 81977.3984375 106.58905792236328 21817.333984375 108.39888763427734 24157.4609375 109.10133361816406 23614.982421875 110.0238265991211 96499.1796875 113.10746765136719 132468.09375 123.71858215332031 24479.662109375 124.03948974609375 52549.93359375 129.10252380371094 38599.39453125 132.10208129882812 3208236.5 137.7234344482422 22206.271484375 138.091552734375 36844.98828125 141.1023712158203 151542.546875 155.11807250976562 40275.375 156.10215759277344 56832.05078125 166.08653259277344 64145.18359375 183.11312866210938 50569.37109375 185.40892028808594 25787.1953125 187.10787963867188 66907.078125 201.12362670898438 202791.671875 209.691162109375 22557.609375 212.09205627441406 64306.55859375 229.11856079101562 46909.08984375 247.1116943359375 39510.4140625 247.12930297851562 159831.484375 315.207275390625 25281.25 331.0611877441406 22875.015625 364.3575744628906 237130.46875 366.6690979003906 22686.955078125 374.7649230957031 20915.884765625 381.06256103515625 20416.62890625 382.33184814453125 56019.7421875 385.0112609863281 21249.64453125 392.3525085449219 180397.734375 410.3269348144531 944019.75 410.3442687988281 41228.90234375 412.095703125 29510.103515625 429.5339660644531 21305.810546875 438.8540344238281 23902.900390625 447.44903564453125 23534.0625 461.1533508300781 21977.59765625 477.4051818847656 81549.6953125 491.5312194824219 22334.568359375 495.0787353515625 24076.30078125 541.4757690429688 53900.45703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW33 PEPMASS=556.431519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW33 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW33 SCANS=3319 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-0a4i-8500090000-eff2c3dcbe4e73cbbe7a MS2_EXPLAINED_INTENSITY=0.6011 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044464111328125 1994660.625 60.05569839477539 810004.375 61.8272590637207 695645.0 64.44599151611328 44279.265625 67.0543212890625 182261.34375 68.04962921142578 65538.875 69.07000732421875 136166.203125 70.0288314819336 55781.05859375 70.06520080566406 5418615.0 70.0667724609375 81255.59375 71.0492172241211 334640.21875 71.08562469482422 324808.65625 72.08081817626953 431653.71875 81.06993865966797 218661.71875 82.34761047363281 55514.4921875 83.06044006347656 132389.640625 83.08558654785156 102881.6953125 84.04444885253906 271781.25 84.05558013916016 78530.328125 84.07911682128906 59821.37109375 84.08084106445312 3891629.25 84.08322143554688 65734.609375 85.07617950439453 102114.6484375 85.10121154785156 236596.6875 87.05538940429688 74115.125 88.03937530517578 152573.453125 88.0757827758789 85707.2265625 89.92109680175781 47631.6796875 95.06049346923828 386868.59375 95.08557891845703 230606.96875 95.56932067871094 49048.5234375 97.07611846923828 229816.78125 97.10124969482422 58457.9453125 98.0601577758789 61065.28515625 100.0507583618164 171945.171875 100.80142211914062 45751.4375 105.06593322753906 56191.73828125 109.10131072998047 81375.8046875 112.07587432861328 93639.4609375 112.08711242675781 1079327.75 113.07120513916016 151358.15625 114.10272979736328 368489.90625 115.0867691040039 681735.4375 115.83460998535156 54625.37109375 116.0707778930664 1234589.375 123.55697631835938 47938.61328125 129.10243225097656 2678666.25 130.05003356933594 118226.5703125 130.0613555908203 257109.59375 130.08653259277344 68845.4296875 130.09765625 518467.5625 130.10604858398438 59675.65234375 133.09751892089844 67235.7421875 137.07107543945312 59028.703125 139.08689880371094 145655.15625 141.0662078857422 144532.203125 141.54039001464844 48199.8203125 147.0765380859375 102884.2265625 147.113037109375 190571.875 150.1626739501953 50399.75390625 152.08212280273438 45055.98828125 157.10867309570312 77407.03125 158.0925750732422 1254938.875 166.09791564941406 44685.80078125 175.11912536621094 1409868.375 185.0924835205078 226865.0 198.08761596679688 90307.0625 200.9265899658203 45314.69921875 202.1188201904297 72917.40625 203.1029815673828 114535.875 210.0876007080078 207429.46875 212.7490234375 45408.6171875 219.4138946533203 44290.13671875 227.11427307128906 58299.52734375 232.0644073486328 56171.53515625 232.66966247558594 48548.6796875 244.14111328125 70654.9296875 245.1248321533203 131722.125 246.03651428222656 46377.8671875 253.87306213378906 42051.796875 261.8928527832031 48317.70703125 263.8797302246094 51417.35546875 266.2093505859375 48142.6484375 283.10845947265625 43197.62890625 284.9486999511719 44915.8828125 288.3135070800781 45076.0390625 312.3265686035156 222205.53125 312.6643371582031 41266.0703125 336.32659912109375 70583.546875 347.1167297363281 50971.09375 362.9571533203125 47298.6640625 364.3219299316406 59283.25 382.33282470703125 67059.1484375 404.3421936035156 56509.65625 405.3846130371094 64808.47265625 410.36248779296875 72890.03125 417.38446044921875 49404.99609375 423.3946228027344 544466.3125 451.400390625 52864.87109375 468.4656066894531 47963.03515625 469.0495910644531 47028.48046875 469.4118347167969 103991.625 470.0024719238281 48746.265625 494.85150146484375 51622.67578125 498.3077087402344 42748.23046875 508.42181396484375 81335.046875 538.4336547851562 282207.34375 540.4847412109375 48984.19140625 556.3887329101562 89968.5703125 556.444091796875 16787554.0 557.4473876953125 512730.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW34 PEPMASS=556.432068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW34 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW34 SCANS=3122 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-053r-9500040000-a3368d1de9bd8e8df32b MS2_EXPLAINED_INTENSITY=0.735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.439144134521484 43509.7890625 61.82599639892578 412677.3125 65.69076538085938 40087.62890625 67.05427551269531 296281.53125 69.07001495361328 96744.671875 70.02880859375 376411.375 70.06519317626953 543890.5 70.47339630126953 45378.9609375 70.9821548461914 45889.06640625 71.08563995361328 284046.25 76.03924560546875 43711.55078125 76.50487518310547 41269.48046875 76.98190307617188 43403.37890625 77.10633850097656 40172.953125 78.29933166503906 41722.890625 78.67208862304688 43096.515625 81.06993103027344 83273.1328125 82.06510162353516 85636.25 84.08084106445312 12066325.0 84.08416748046875 49978.19140625 85.06491088867188 130914.28125 85.084228515625 62456.59375 85.10114288330078 102724.9453125 87.05529022216797 50992.765625 88.03939056396484 2745859.5 95.08560180664062 178163.6875 101.10742950439453 137546.40625 106.6817398071289 47977.59375 108.27365112304688 49549.18359375 109.10137176513672 102422.109375 111.09178161621094 225267.765625 111.12345886230469 42451.75 112.07579803466797 79926.9140625 112.0870132446289 158027.640625 112.13798522949219 45219.81640625 114.1025619506836 59764.8359375 115.08674621582031 81615.2421875 116.0706558227539 52102.8046875 119.63433837890625 42469.9453125 125.05729675292969 39866.828125 125.66568756103516 42702.45703125 128.0708465576172 50362.16796875 129.1024627685547 2600187.75 130.08645629882812 3418515.25 130.08982849121094 67889.2734375 130.0975341796875 41081.41015625 139.08682250976562 144979.15625 147.11297607421875 3256537.5 147.11688232421875 94588.4765625 157.09718322753906 154763.953125 158.96682739257812 44042.69921875 180.11322021484375 41614.08984375 184.1079864501953 145774.125 190.6725311279297 51464.28125 198.12425231933594 49197.22265625 199.10763549804688 55388.19921875 209.0923614501953 246024.671875 213.033447265625 41449.3984375 217.36602783203125 39571.9296875 226.11880493164062 155188.421875 234.36724853515625 44693.22265625 244.1295166015625 110844.7421875 262.1400146484375 346319.09375 279.8578796386719 55004.1796875 320.160888671875 43707.08984375 378.3734130859375 91193.9140625 404.39422607421875 46066.13671875 410.3261413574219 92191.3125 424.3976745605469 84197.6875 441.40570068359375 76073.3984375 473.091796875 44404.75390625 489.5123291015625 51845.94140625 538.4217529296875 403930.5625 556.4317016601562 8849125.0 557.4345092773438 268742.375 560.2943725585938 51295.6796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW35 PEPMASS=538.421701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW35 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW35 SCANS=3937 ADDUCT=[M-H2O+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-00di-9003000000-4e876c565acf79f445f6 MS2_EXPLAINED_INTENSITY=0.9353 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.313880920410156 87585.484375 65.78197479248047 87319.5625 66.86702728271484 86837.015625 68.04961395263672 173566.03125 70.06229400634766 179868.125 70.06517028808594 47424392.0 70.0675048828125 200190.671875 70.06901550292969 135089.578125 71.06861877441406 241656.890625 71.08573150634766 115489.1796875 72.21900939941406 112407.4921875 75.28176879882812 91932.3125 77.41353607177734 87837.5 80.81797790527344 98445.5 83.42361450195312 93228.5390625 84.04447174072266 584389.75 90.5720443725586 88920.140625 90.71664428710938 96199.21875 98.01338195800781 90501.7421875 101.7232666015625 86935.5234375 113.4022445678711 86553.8359375 115.08677673339844 206844.453125 119.17671203613281 94259.0078125 127.64768981933594 85981.765625 129.1663360595703 76831.96875 130.0500946044922 547393.0625 134.88134765625 95633.703125 147.0767059326172 446282.375 173.01034545898438 91674.640625 182.3714141845703 98133.328125 182.9674530029297 85501.09375 213.4708709716797 97893.4375 227.10293579101562 190574.5625 230.70294189453125 93643.15625 244.12957763671875 1050401.5 282.62554931640625 96107.9921875 364.3577880859375 8338765.5 365.3612976074219 337092.375 374.3323059082031 97213.4609375 388.31207275390625 88452.1171875 388.87042236328125 93909.234375 392.33966064453125 81975.5625 392.3526916503906 7965644.0 393.3559265136719 143737.1875 538.4220581054688 1000831.875 538.4572143554688 216331.671875 549.0091552734375 94088.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW36 PEPMASS=559.377808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW36 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW36 SCANS=3294 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udr-6900000000-62fe155b7b11f8ed5161 MS2_EXPLAINED_INTENSITY=0.9777 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010719299316406 1513508.875 62.01409149169922 12684.9248046875 64.50450897216797 8589.5419921875 65.03853607177734 10072.1005859375 66.77494812011719 10140.86328125 67.05430603027344 95894.7734375 69.00199127197266 9304.8740234375 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490.9426574707031 8983.4306640625 495.3619689941406 68226.2421875 496.3661804199219 45576.4375 537.434814453125 9038.6494140625 559.4539794921875 70074.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW37 PEPMASS=559.377625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW37 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW37 SCANS=1638 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udi-7901000000-9108a2fb5933387a3481 MS2_EXPLAINED_INTENSITY=0.9272 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.25535202026367 2610.4794921875 60.59501647949219 2716.02392578125 61.01073455810547 53931.26171875 67.05431365966797 3907.875244140625 70.02881622314453 14608.18359375 71.08562469482422 7681.3779296875 72.69389343261719 3088.8798828125 76.98031616210938 2653.935302734375 77.48965454101562 2900.346923828125 78.2417221069336 3110.08349609375 78.39988708496094 2705.876953125 81.06997680664062 6672.74951171875 84.04447174072266 6432.720703125 84.0809097290039 16647.6015625 85.1012954711914 5150.419921875 85.80510711669922 2863.26513671875 87.02642822265625 8773.5146484375 87.05394744873047 3510.53369140625 87.05532836914062 19079.37109375 87.361572265625 2709.546142578125 88.0375747680664 4720.65478515625 88.03809356689453 1901.2213134765625 88.03938293457031 172810.578125 88.04117584228516 5320.17041015625 89.05984497070312 10004.2607421875 92.33344268798828 3062.43701171875 95.0857162475586 4791.73388671875 98.02364349365234 2833.326416015625 100.23091888427734 2659.10546875 102.05509948730469 13355.431640625 104.05298614501953 84615.7421875 107.80865478515625 3361.063232421875 111.05558013916016 5223.63720703125 119.42340850830078 2904.226318359375 129.10247802734375 8779.3232421875 133.0320281982422 68229.6484375 136.0395050048828 3340.636474609375 150.05848693847656 216845.09375 153.06597900390625 3987.15869140625 157.06076049804688 3968.15234375 159.05892944335938 5684.26953125 162.81703186035156 2777.4814453125 171.07666015625 6048.05126953125 182.04495239257812 5030.59619140625 217.082763671875 3156.718994140625 227.15147399902344 3232.66455078125 227.3871612548828 2746.321533203125 247.0752716064453 5782.01953125 265.08587646484375 6814.6025390625 295.3826599121094 2947.939697265625 326.2695617675781 3966.4140625 353.2801208496094 4579.80029296875 354.2642517089844 50693.37109375 354.28399658203125 7306.03857421875 435.22296142578125 3833.572998046875 439.3006286621094 4087.635009765625 440.30364990234375 3346.43408203125 455.3130798339844 7681.984375 552.539306640625 3504.523681640625 573.7765502929688 2890.457763671875 587.4352416992188 2998.814453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW38 PEPMASS=575.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=QMTYEMVGGGQWRU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW38 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW38 SCANS=4207 ADDUCT=[M+H]+ EXACTMASS=574.39819 FORMULA=C33H54N2O6 SPLASH=splash10-00y0-3900000000-d52411c34d9f62a1a65a MS2_EXPLAINED_INTENSITY=0.953 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.23858642578125 14894.681640625 67.05427551269531 22764.7734375 68.8196029663086 14078.9794921875 69.0699234008789 22405.9609375 69.1519546508789 14347.10546875 70.02880096435547 165287.09375 71.08560180664062 45471.609375 71.89534759521484 13711.5205078125 72.08090209960938 61533.515625 74.02379608154297 20117.1484375 76.23348999023438 13110.583984375 76.4711685180664 14222.3876953125 79.05432891845703 28856.716796875 81.06996154785156 52520.0546875 81.1235122680664 13478.87109375 83.0855484008789 17929.7265625 85.101318359375 22890.025390625 86.09648895263672 51610.94921875 87.05535125732422 14791.705078125 88.03937530517578 1713305.0 89.07646179199219 13142.6611328125 91.0542984008789 326174.15625 93.06996154785156 71047.21875 95.08563995361328 46784.40234375 103.05432891845703 301975.125 107.04927825927734 62625.3515625 118.08650970458984 29391.37109375 119.04932403564453 144577.625 119.20362854003906 13434.533203125 120.08094787597656 3486253.75 120.08649444580078 14555.166015625 121.08441925048828 66170.8359375 124.86617279052734 12213.3193359375 126.03446960449219 14570.2705078125 130.06536865234375 31481.6171875 131.04928588867188 86837.1015625 133.06092834472656 25486.03515625 133.60301208496094 12634.7666015625 136.07586669921875 978094.6875 144.08102416992188 26920.72265625 147.69412231445312 15465.3291015625 149.05982971191406 50149.2734375 156.63894653320312 14846.2626953125 156.88462829589844 16396.140625 158.158935546875 12883.6845703125 161.2427215576172 13243.6435546875 163.67538452148438 20014.330078125 166.05361938476562 30744.384765625 166.08641052246094 1884842.25 167.08949279785156 20585.73828125 168.0492706298828 47457.23828125 170.4026641845703 15649.998046875 172.0758819580078 42352.81640625 175.08694458007812 38227.7265625 182.06011962890625 28896.041015625 200.07098388671875 50007.48828125 219.93991088867188 13821.6572265625 221.09210205078125 19106.017578125 235.10797119140625 52469.47265625 246.0761260986328 21838.390625 263.10296630859375 24961.458984375 265.5484313964844 13497.056640625 281.1133117675781 54678.32421875 346.064208984375 12922.548828125 382.3326110839844 19277.935546875 410.32684326171875 258497.25 430.3684997558594 82203.046875 458.3640441894531 27923.01953125 511.3900146484375 33404.12890625 532.41162109375 13776.7099609375 575.4025268554688 124870.3359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW39 PEPMASS=525.389954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW39 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW39 SCANS=3674 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-004i-6201090000-eb1a1fbd06f84cec5c1d MS2_EXPLAINED_INTENSITY=0.5066 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 289688.3125 57.03357696533203 65199.359375 57.069950103759766 210292.15625 58.06520080566406 378933.46875 58.376834869384766 174037.21875 58.37895584106445 13399.22265625 58.38300323486328 7323.99072265625 60.936100006103516 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251.46429443359375 7369.4228515625 294.5751953125 7331.55517578125 301.9242248535156 7295.81884765625 306.3156433105469 8842.3779296875 322.3469543457031 41396.609375 334.3464660644531 11541.9580078125 350.34197998046875 311269.03125 350.3558349609375 16436.080078125 351.3465270996094 11452.794921875 352.3212585449219 89177.96875 378.3362731933594 37433.54296875 383.4249572753906 7802.99951171875 388.805908203125 7121.1181640625 396.34747314453125 26676.505859375 397.35064697265625 13784.8564453125 424.34326171875 9935.10546875 474.9067687988281 7591.26171875 479.3856201171875 40083.3671875 507.3795471191406 76949.8671875 507.4337158203125 17448.333984375 508.3835754394531 20853.37109375 525.337158203125 27173.373046875 525.3899536132812 4803589.5 525.4450073242188 218198.09375 526.3931884765625 49440.29296875 541.1189575195312 8229.0595703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3A PEPMASS=525.389893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3A SCANS=3871 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-00di-9001000000-408e967e39536be955e4 MS2_EXPLAINED_INTENSITY=0.901 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 146570.53125 57.63615798950195 37069.0625 58.03440475463867 42745.67578125 58.065216064453125 63435.01953125 65.11090087890625 39266.5859375 68.04962158203125 76776.4765625 70.06234741210938 114259.5390625 70.06273651123047 86436.234375 70.06515502929688 17588270.0 70.06745147705078 65702.9765625 70.06803131103516 41341.9921875 70.06866455078125 64065.26953125 70.15998077392578 43899.1953125 71.06851959228516 153989.1875 71.08560943603516 70678.96875 73.37689971923828 40962.2421875 81.6772689819336 50029.3984375 84.04448699951172 124090.7734375 84.080810546875 113642.96875 102.05513000488281 39829.63671875 125.52342987060547 41055.28515625 128.0348358154297 40369.3984375 130.04983520507812 64562.63671875 149.53460693359375 46598.0 154.94845581054688 39727.9609375 163.19381713867188 39454.8203125 213.0873260498047 157402.875 217.2352752685547 41821.75 220.9591522216797 52782.9609375 221.37120056152344 38962.77734375 231.09780883789062 337538.875 320.7108154296875 47908.953125 328.4908752441406 39233.26171875 337.9170837402344 40918.484375 350.34234619140625 48658.80078125 352.91937255859375 35585.17578125 364.35760498046875 2017859.0 365.36077880859375 66816.8359375 392.3526306152344 1249914.375 393.35601806640625 84159.2890625 408.4023742675781 39352.73828125 443.47430419921875 44682.4921875 460.54168701171875 43264.94921875 506.52532958984375 41116.48828125 525.3897705078125 509536.96875 525.4107055664062 136952.578125 525.4450073242188 223922.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3B PEPMASS=542.416541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3B SCANS=3682 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-001j-6900010000-33281b0388e8635c2614 MS2_EXPLAINED_INTENSITY=0.9233 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06516647338867 18717.435546875 58.27153396606445 24852.70703125 58.5367546081543 12443.1875 60.27275848388672 20847.5234375 61.010650634765625 13013.904296875 61.685909271240234 12114.041015625 62.025081634521484 14865.30078125 67.05426788330078 49180.81640625 69.0699691772461 50768.51171875 70.06521606445312 46064.8046875 71.0855941772461 75156.40625 74.06010437011719 1484828.375 75.04403686523438 21321.669921875 76.91703796386719 13023.80078125 81.06993103027344 43712.6171875 83.06043243408203 52364.49609375 84.04444885253906 2308070.5 84.08084106445312 767979.25 85.02848815917969 44492.2890625 85.10124969482422 50194.6171875 86.0602035522461 13524.294921875 86.66558074951172 16373.4462890625 87.3971176147461 12918.162109375 91.45689392089844 15392.2646484375 95.08563995361328 60805.00390625 97.10125732421875 18415.0546875 98.06001281738281 13305.56640625 101.07107543945312 287697.6875 101.10740661621094 23545.0625 102.0550308227539 91281.859375 112.07577514648438 19308.064453125 112.1122055053711 15900.62109375 119.08174896240234 20233.646484375 127.77897644042969 15483.048828125 129.0661163330078 22401.189453125 129.10243225097656 327202.09375 130.050048828125 2419940.5 130.08642578125 134540.6875 140.07058715820312 19632.685546875 147.07656860351562 3411054.5 147.1129913330078 168542.78125 148.37611389160156 13113.1064453125 155.6219024658203 16823.587890625 170.04493713378906 72190.3125 173.64881896972656 12628.6591796875 183.91165161132812 15368.3017578125 212.10292053222656 16412.4375 213.0869140625 17664.697265625 224.07882690429688 14151.4521484375 229.06260681152344 12878.9228515625 230.11383056640625 37941.0546875 231.09800720214844 13937.2607421875 248.12437438964844 49008.30859375 269.5119934082031 14568.7216796875 312.3267517089844 79527.5859375 327.3042907714844 13697.83203125 336.1749572753906 12959.0537109375 350.3423156738281 62495.9921875 352.3214111328125 16433.197265625 366.3362731933594 14318.25390625 368.3526611328125 74797.8828125 378.3367919921875 58069.76171875 395.3636169433594 20333.568359375 396.3470764160156 109633.7890625 406.3283386230469 14049.744140625 423.358642578125 41288.16015625 423.3951416015625 56472.34375 429.75335693359375 17280.45703125 506.43206787109375 31925.017578125 507.3794860839844 36361.91796875 524.40576171875 291312.53125 524.4423217773438 329307.34375 525.3897705078125 69263.84375 542.41552734375 16505.734375 542.4237670898438 18082.296875 542.4530639648438 387318.1875 542.4727783203125 10963.25 543.3882446289062 48328.49609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3C PEPMASS=542.416687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3C SCANS=3343 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-0089-8401090000-866cbe5f8fcaa4326435 MS2_EXPLAINED_INTENSITY=0.6285 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06520462036133 460984.15625 58.27156448364258 455345.8125 60.272762298583984 171681.109375 63.45670700073242 49474.921875 67.05431365966797 323155.78125 69.0699691772461 174722.96875 70.06524658203125 77425.609375 71.08560180664062 239455.359375 74.06014251708984 1427663.625 75.04417419433594 58562.34375 75.7081527709961 50511.04296875 78.20530700683594 54766.5078125 81.06993865966797 177563.765625 81.09196472167969 47584.0 82.06523895263672 159909.765625 83.06047821044922 229971.015625 83.08561706542969 116798.6328125 84.04448699951172 2265772.75 84.0461654663086 89696.703125 84.08087158203125 9431827.0 85.06488037109375 45690.43359375 85.08421325683594 58925.0859375 85.1013412475586 109506.2578125 86.02376556396484 79237.046875 86.09656524658203 169696.234375 87.05542755126953 77676.6171875 88.17032623291016 48319.44140625 90.08244323730469 58177.69140625 95.0857162475586 256747.25 96.22152709960938 46618.0 98.09654998779297 51553.03515625 101.07105255126953 162135.40625 101.10749053955078 151226.703125 102.05506896972656 141780.59375 109.1013412475586 108312.1484375 109.80662536621094 45081.3984375 110.0601806640625 62919.6171875 110.09661865234375 262812.25 110.94328308105469 43241.10546875 111.09192657470703 77295.078125 112.0758285522461 119411.2890625 112.1122817993164 476908.34375 124.07587432861328 64799.578125 124.11237335205078 68232.140625 128.07095336914062 241931.875 128.07371520996094 44704.41796875 129.1024932861328 1474191.125 130.05010986328125 590698.125 130.0864715576172 1547230.875 139.08668518066406 67496.6015625 139.1232147216797 57512.671875 144.1020965576172 51077.2421875 147.113037109375 787441.375 148.00479125976562 43789.5234375 150.4699249267578 50085.875 155.08177185058594 99387.046875 155.1180419921875 201080.625 156.10220336914062 475063.8125 157.0972900390625 66785.7734375 167.1180877685547 177515.984375 169.09744262695312 85519.65625 170.08139038085938 273199.0625 173.09231567382812 65047.921875 173.1285858154297 173607.234375 187.10791015625 252283.28125 195.11309814453125 90539.6484375 211.0260009765625 50332.52734375 212.10302734375 144620.765625 213.0874481201172 535488.8125 213.12376403808594 136806.859375 230.1502227783203 340407.25 248.1612091064453 65428.234375 256.4286804199219 44191.92578125 263.5012512207031 48595.8359375 272.1334533691406 52784.6796875 312.326416015625 121107.0625 322.3472595214844 75160.8125 342.2922668457031 51042.734375 350.3421936035156 899902.9375 352.3219299316406 114666.2890625 377.3527526855469 179801.0625 378.3374328613281 59043.6796875 395.36346435546875 107165.4375 396.3477478027344 994418.4375 423.359130859375 83214.6875 423.39654541015625 53479.55859375 426.4422302246094 62237.125 463.2513122558594 61500.56640625 480.41607666015625 144768.234375 506.4322814941406 1042120.0625 507.37945556640625 515390.59375 507.4159240722656 90502.2109375 524.407958984375 492086.21875 524.4428100585938 10871096.0 525.4466552734375 160473.03125 542.4143676757812 74623.3984375 542.4255981445312 99476.25 542.4534301757812 3713884.0 542.4810180664062 94593.6875 563.111083984375 52600.8984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3D PEPMASS=515.369202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)28-22(20-25(32)33)26(34)29-23(21-30)27(35)36/h22-23,30H,2-21H2,1H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=BPFXDZCXYUAXOG-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3D SCANS=3524 ADDUCT=[M+H]+ EXACTMASS=514.3618 FORMULA=C27H50N2O7 SPLASH=splash10-03ds-9201300000-f23d5371faea7a52ce34 MS2_EXPLAINED_INTENSITY=0.9169 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 11023.7177734375 55.262245178222656 35025.94140625 55.537147521972656 6090.06884765625 55.871341705322266 5481.6591796875 56.04961395263672 8741.2509765625 56.8812141418457 5400.8837890625 57.069969177246094 62012.796875 57.46510696411133 6065.76416015625 60.044471740722656 881440.875 60.04587173461914 7374.5068359375 61.01068878173828 11184.908203125 61.60181427001953 5936.978515625 63.0064811706543 10119.0341796875 65.22947692871094 6290.62646484375 67.02733612060547 5958.3671875 67.0543212890625 23252.875 68.0495834350586 7673.09814453125 69.06996154785156 27645.423828125 70.02881622314453 96133.953125 70.06525421142578 9860.865234375 71.0128402709961 6193.9091796875 71.08562469482422 54722.46484375 74.02373504638672 82446.0390625 81.06993865966797 17256.51171875 83.08555603027344 17164.630859375 84.08086395263672 106396.0078125 85.08426666259766 32508.916015625 85.101318359375 24275.1015625 86.02381134033203 5996.7138671875 87.05538177490234 27905.482421875 88.0394058227539 562220.375 93.62691497802734 6134.298828125 95.08566284179688 41396.82421875 97.03971862792969 6548.31005859375 97.1014175415039 6660.1376953125 98.06016540527344 7193.75439453125 98.0965347290039 31248.205078125 99.00772094726562 6870.47314453125 106.05003356933594 98737.1171875 107.4581527709961 7393.0517578125 109.1013412475586 14689.0126953125 110.07139587402344 7201.86767578125 111.05538940429688 20187.986328125 112.11200714111328 7090.48779296875 114.39015197753906 6243.28271484375 115.05034637451172 12737.77734375 116.03443145751953 74475.65625 126.21511840820312 6127.6875 129.10243225097656 28161.708984375 130.1057891845703 22948.51171875 133.0609588623047 47135.12109375 134.0449981689453 142582.625 134.0644989013672 10271.2958984375 136.8970489501953 6079.1123046875 140.03445434570312 11948.525390625 143.04542541503906 14000.4814453125 145.95693969726562 5698.7685546875 157.06092834472656 22845.236328125 164.20782470703125 6270.169921875 184.12960815429688 5476.462890625 184.7873077392578 6042.66796875 185.0561981201172 13470.5654296875 187.5016632080078 7602.3095703125 203.0665283203125 92316.4296875 214.298828125 7000.775390625 221.077392578125 41550.77734375 266.6889953613281 6238.41064453125 272.0209045410156 6179.720703125 276.17486572265625 6947.02197265625 306.00238037109375 6217.41064453125 308.3316955566406 18866.490234375 312.7209167480469 7096.58447265625 336.3264465332031 99992.7265625 337.330078125 8227.6083984375 352.3217468261719 23705.10546875 354.3369445800781 43537.515625 364.3213806152344 23024.169921875 382.3319396972656 166208.390625 410.3272399902344 51535.80078125 426.4056091308594 10314.7431640625 451.3531799316406 7951.7177734375 479.3487548828125 13104.4951171875 480.3516845703125 17432.904296875 496.41455078125 6420.197265625 497.3590087890625 768010.625 498.36334228515625 19550.142578125 515.3812255859375 39543.4453125 515.4254760742188 6809.03759765625 515.4515380859375 33967.76171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3E PEPMASS=529.384949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)29-23(21-25(33)34)27(35)30-26(22(2)31)28(36)37/h22-23,26,31H,3-21H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=QDBWXIJGKXCKSO-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3E SCANS=3692 ADDUCT=[M+H]+ EXACTMASS=528.37745 FORMULA=C28H52N2O7 SPLASH=splash10-00di-9301010000-cfeeea99aaab1489ef78 MS2_EXPLAINED_INTENSITY=0.9384 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.819522857666016 34113.82421875 57.0335578918457 41396.6953125 57.069908142089844 122019.46875 57.53242111206055 15083.318359375 58.06512451171875 28837.51953125 60.04444885253906 128777.4921875 60.91748046875 15590.10546875 64.89270782470703 18931.53515625 67.05428314208984 61045.76171875 67.6809310913086 15748.3310546875 68.02057647705078 16078.2802734375 69.06993865966797 43124.35546875 70.02880096435547 96913.2421875 70.06519317626953 71719.15625 71.08563232421875 100698.7109375 72.30674743652344 15186.5458984375 72.80976867675781 15806.1474609375 73.01210021972656 15889.3369140625 74.02371215820312 63022.515625 74.06011199951172 2413899.25 75.0440902709961 39950.109375 75.06350708007812 20379.166015625 76.89479064941406 18571.66796875 78.65361022949219 17133.640625 81.06993865966797 50958.015625 81.60371398925781 16196.888671875 83.08557891845703 19965.240234375 83.6588134765625 16412.603515625 84.04446411132812 444786.28125 84.08081817626953 42071.90234375 85.1012191772461 46705.328125 87.0553970336914 48778.84765625 88.03758239746094 35683.41015625 88.03939056396484 1270171.125 88.04118347167969 33613.3359375 88.04196166992188 20486.509765625 95.06049346923828 18495.103515625 95.08562469482422 101545.078125 97.10123443603516 19458.392578125 99.09527587890625 15751.7646484375 102.05509948730469 395995.46875 105.06996154785156 29709.580078125 107.0496826171875 15996.595703125 109.10124969482422 16424.275390625 109.75032043457031 15286.732421875 116.03437805175781 45891.31640625 120.06572723388672 820311.6875 126.05513763427734 30602.43359375 126.12049865722656 17787.931640625 130.05003356933594 346582.40625 133.06094360351562 104541.9921875 134.0450897216797 101519.7734375 136.0393524169922 30455.05078125 144.06568908691406 21916.560546875 148.06057739257812 114387.46875 154.05020141601562 25457.560546875 157.06097412109375 50305.84765625 160.06063842773438 21678.96484375 168.09530639648438 18500.69921875 171.0765838623047 57085.81640625 174.92562866210938 15139.345703125 185.19131469726562 18900.732421875 199.0715789794922 63363.93359375 217.0821533203125 386660.4375 235.0925750732422 58056.45703125 280.3073425292969 17470.451171875 294.703125 15960.9052734375 339.00286865234375 18234.23046875 350.34210205078125 50396.9140625 352.3213195800781 51189.51953125 356.6582336425781 14964.796875 365.85552978515625 16491.615234375 368.3526611328125 353766.40625 378.33734130859375 33908.71484375 387.0634765625 18417.23046875 390.6251220703125 16730.34375 396.34759521484375 271471.125 396.36285400390625 31026.90625 404.2029724121094 17227.779296875 410.3267822265625 151608.625 424.34307861328125 33382.86328125 436.4892272949219 16843.283203125 511.3746337890625 766049.9375 512.3782958984375 26737.185546875 529.3870849609375 89224.75 529.4146728515625 18428.650390625 529.43798828125 17321.466796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3F PEPMASS=591.400513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3F SCANS=3514 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-000i-2900000000-0429f5e82b251c24ec30 MS2_EXPLAINED_INTENSITY=0.9571 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.63737869262695 7231.8447265625 63.006553649902344 10584.8759765625 65.0387191772461 7530.8369140625 66.80302429199219 7156.97021484375 67.05426788330078 10077.7685546875 68.44277954101562 8099.97119140625 68.8717041015625 8389.5625 71.08560943603516 20181.57421875 71.93162536621094 7687.11865234375 74.0238037109375 21840.259765625 75.12632751464844 8046.103515625 76.09673309326172 7939.291015625 77.82107543945312 8098.44384765625 81.0699462890625 15949.302734375 85.10128021240234 11692.8056640625 87.05534362792969 25253.748046875 88.0394058227539 32867.18359375 89.82876586914062 7919.59375 90.5106201171875 8379.7939453125 91.05431365966797 1160870.0 92.0576171875 12200.587890625 94.06520080566406 9527.5947265625 94.33909606933594 6968.80322265625 98.89661407470703 6356.92822265625 101.8211441040039 7541.96044921875 102.04867553710938 7450.3310546875 102.16375732421875 8191.55419921875 104.20635986328125 7703.24853515625 106.04886627197266 21794.296875 107.04931640625 30049.88671875 107.08224487304688 7371.513671875 107.39836120605469 6721.93994140625 108.08094787597656 9521.1083984375 109.06491088867188 26291.75 110.071533203125 15308.955078125 117.82151794433594 6705.5947265625 118.06535339355469 70733.2734375 119.04934692382812 732486.875 119.69847106933594 7330.224609375 120.05271911621094 8834.5390625 121.06503295898438 7573.0654296875 128.0413360595703 7153.265625 133.06100463867188 22966.923828125 134.04505920410156 38724.4609375 135.02784729003906 9783.4169921875 136.06919860839844 14932.9833984375 136.06996154785156 15003.384765625 136.0758056640625 3975339.0 136.08285522460938 10526.634765625 136.0843505859375 8887.1318359375 137.07928466796875 44971.2734375 147.0442657470703 11507.3837890625 152.05429077148438 43528.49609375 153.0578155517578 9312.2744140625 165.30908203125 8970.001953125 197.8364715576172 8496.1328125 204.1630401611328 7002.7822265625 261.0159912109375 7216.81689453125 297.1082458496094 33113.60546875 332.7267150878906 8944.4033203125 383.3345031738281 13393.205078125 430.3683166503906 343026.90625 431.36993408203125 15252.8359375 435.637451171875 8462.1044921875 442.4563903808594 7586.70703125 458.3633117675781 148588.6875 461.3138427734375 7649.6748046875 495.1654052734375 7403.97314453125 517.37451171875 10209.6025390625 591.4566040039062 14933.4482421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3G PEPMASS=591.400661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3G SCANS=3697 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-0019-4900000000-a429dec7b229ecb9a052 MS2_EXPLAINED_INTENSITY=0.968 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.22929382324219 10804.67578125 67.05435943603516 21422.568359375 67.30976104736328 11136.2548828125 70.0287857055664 132080.515625 71.08563232421875 42799.203125 76.32707214355469 10799.8505859375 77.34490203857422 11317.447265625 78.42716217041016 10648.4921875 79.17313385009766 10154.2265625 81.06991577148438 33663.03125 83.08551025390625 12749.9384765625 84.08081817626953 30374.5 85.03972625732422 89465.6640625 85.08427429199219 15078.8642578125 88.03937530517578 1535378.125 89.05970001220703 13170.783203125 91.05431365966797 429009.0625 95.04923248291016 176740.765625 95.08558654785156 36691.54296875 103.05445861816406 12571.0810546875 104.43695068359375 11038.86328125 105.35623931884766 11882.2255859375 107.04933166503906 92753.4375 113.36075592041016 12742.0263671875 119.04934692382812 461717.03125 121.0650405883789 28870.087890625 123.04425048828125 536747.0 128.2786407470703 10994.4052734375 136.0758819580078 1342050.875 146.0602264404297 36018.94140625 147.0442352294922 183676.859375 160.07579040527344 13694.50390625 165.05479431152344 716198.0 179.2198944091797 13490.1171875 182.0813446044922 1902064.625 188.07090759277344 27938.0390625 198.05506896972656 22308.09765625 206.08143615722656 15244.8134765625 218.12234497070312 11915.7626953125 222.34933471679688 12119.763671875 229.1543426513672 11310.203125 237.08737182617188 14039.0732421875 237.24758911132812 11878.5947265625 237.84945678710938 11938.8369140625 247.07366943359375 13031.572265625 251.10292053222656 47070.0390625 262.0716552734375 22629.365234375 262.1322937011719 11282.8076171875 279.0972595214844 11697.228515625 280.89801025390625 12135.513671875 286.42205810546875 15344.5849609375 295.30072021484375 13521.1767578125 297.10870361328125 36490.49609375 315.7044372558594 11828.5517578125 337.50189208984375 10599.314453125 351.7815246582031 11274.34375 364.7569885253906 12039.0556640625 410.3269348144531 221302.953125 432.0186462402344 12418.306640625 527.3839111328125 30897.244140625 591.3851318359375 16182.9443359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3H PEPMASS=527.405762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asp-Val (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=ABMCRSXONUOXSU-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3H SCANS=4153 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-00ri-9300010000-79cbe4df050ea4157e7d MS2_EXPLAINED_INTENSITY=0.8842 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 72571.1640625 56.42173385620117 11609.7001953125 57.03351974487305 20210.69140625 57.06993865966797 122618.046875 57.13150405883789 12247.6630859375 57.181541442871094 11851.744140625 58.0651741027832 50041.703125 58.59880447387695 33091.65234375 59.049251556396484 15817.4013671875 61.010711669921875 45409.9296875 61.403926849365234 12184.5361328125 63.954898834228516 14175.7177734375 66.16947937011719 13823.5859375 67.05427551269531 57092.33984375 69.0699462890625 29998.50390625 70.02879333496094 234869.140625 70.06517791748047 23050.66015625 71.08560180664062 105154.15625 72.08082580566406 2129627.25 73.02850341796875 23431.4765625 76.62957763671875 12016.0927734375 81.06996154785156 46647.77734375 81.78753662109375 11958.0947265625 82.06519317626953 23389.400390625 83.08554077148438 29560.01171875 84.04447937011719 130485.8046875 85.03971099853516 24875.181640625 85.1012191772461 34246.49609375 86.75885009765625 13579.591796875 87.02629852294922 14882.9873046875 87.04415893554688 17155.970703125 87.05543518066406 20805.595703125 87.88996124267578 12139.462890625 88.03936004638672 2719667.25 89.0597915649414 43414.78125 94.06511688232422 17288.76171875 95.0855941772461 46008.1171875 96.08094024658203 12560.8740234375 97.10127258300781 17552.791015625 98.02371978759766 35133.79296875 98.06002044677734 13338.8466796875 99.09175872802734 52780.4140625 102.05503845214844 52527.22265625 102.42667388916016 15350.0078125 104.0528793334961 27993.837890625 104.08642578125 11274.2255859375 109.10130310058594 34787.703125 110.02381896972656 41235.98828125 111.0918197631836 16175.3134765625 112.07582092285156 15079.486328125 118.08643341064453 1521756.75 124.0758285522461 20667.130859375 127.08668518066406 85676.3671875 133.0318603515625 23575.8828125 133.08609008789062 16270.6533203125 139.0867919921875 15895.97265625 141.10250854492188 24329.638671875 142.08644104003906 44490.68359375 146.8180694580078 11870.287109375 150.058349609375 15904.373046875 152.0707550048828 126026.6953125 164.561767578125 13888.87109375 170.08096313476562 18376.16796875 173.09226989746094 36971.91796875 176.0741424560547 15169.283203125 187.10792541503906 119883.2578125 198.076171875 55413.08984375 206.80433654785156 14621.638671875 215.1026611328125 33360.25 229.56495666503906 13211.9375 231.0960693359375 14104.15234375 231.68026733398438 14984.857421875 233.1134033203125 96072.7421875 234.95849609375 12824.81640625 287.3243408203125 13109.8720703125 315.72430419921875 14323.033203125 350.34210205078125 38534.359375 382.3318786621094 54020.69921875 406.452392578125 13620.7294921875 410.3268737792969 508257.15625 410.34423828125 19251.447265625 463.3892517089844 30964.376953125 527.3878784179688 729035.625 528.3919067382812 26725.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3I PEPMASS=501.317047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Cys-Cys (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C26H50N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(20-33)25(30)28-23(21-34)26(31)32/h22-23,33-34H,2-21H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=ZALQJXCTDJILKS-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3I SCANS=1833 ADDUCT=[M-H2O+H]+ EXACTMASS=518.3212 FORMULA=C26H50N2O4S2 SPLASH=splash10-001s-9600000000-448401e5afd81d2c5fa9 MS2_EXPLAINED_INTENSITY=0.7369 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.81285858154297 2746.692138671875 56.0495491027832 8403.97265625 57.069950103759766 9986.1123046875 57.0766716003418 3007.447998046875 57.41441345214844 3054.326904296875 60.30750274658203 2850.5029296875 62.06944274902344 3608.69091796875 65.83368682861328 2808.601806640625 67.59707641601562 2518.731689453125 68.29767608642578 3454.865966796875 70.02883911132812 6703.85693359375 70.06515502929688 3882.92236328125 70.53797149658203 2975.684814453125 71.08566284179688 5712.44873046875 72.0095443725586 2673.08203125 73.34146118164062 2775.16015625 74.02375030517578 7861.7734375 74.86231994628906 3215.25 78.82437133789062 3381.322265625 79.4168930053711 2863.11376953125 81.06995391845703 7431.5126953125 84.04446411132812 190109.125 84.04610443115234 5373.22119140625 84.08086395263672 8313.2412109375 85.02845764160156 3856.734130859375 87.05541229248047 6110.48095703125 88.03761291503906 4521.81884765625 88.03938293457031 122306.953125 91.05431365966797 8487.400390625 92.99040985107422 2927.614501953125 95.08568572998047 7050.921875 99.26182556152344 2856.6513671875 102.05509948730469 109696.2578125 103.05846405029297 3150.126953125 111.28472137451172 3090.247802734375 117.92726135253906 3122.9189453125 121.5736083984375 2841.78369140625 129.1024627685547 5928.4775390625 130.05003356933594 30160.109375 133.06094360351562 6621.5830078125 134.0450897216797 3720.358154296875 136.03944396972656 7718.42431640625 144.6582794189453 2686.203125 147.08059692382812 20030.947265625 148.06060791015625 120310.9921875 150.64784240722656 2752.37744140625 171.1015625 3005.146240234375 173.29486083984375 2795.987548828125 185.0561065673828 4909.87744140625 245.07696533203125 8060.908203125 245.3484649658203 3902.357177734375 253.9919891357422 2972.096923828125 263.0881652832031 4651.4658203125 282.3401794433594 3590.562255859375 354.2639465332031 16401.017578125 365.3836669921875 2679.719970703125 368.2799377441406 26830.712890625 368.3363037109375 3346.52880859375 478.408935546875 3086.123291015625 501.3488464355469 7798.5927734375 501.3841857910156 5331.302734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3J PEPMASS=553.378479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-His (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)32-26(22-38)28(35)33-25(29(36)37)20-24-21-30-23-31-24/h21,23,25-26,38H,2-20,22H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=PKAYOEOVTQALCM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3J SCANS=3766 ADDUCT=[M+H]+ EXACTMASS=552.37093 FORMULA=C29H52N4O4S SPLASH=splash10-0nmi-2900030000-7a55b4203c073ae7c6b0 MS2_EXPLAINED_INTENSITY=0.7558 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.99507522583008 437069.15625 59.30550003051758 39877.375 61.48667907714844 445760.5625 61.728599548339844 42475.05859375 63.118377685546875 41089.11328125 64.37521362304688 36544.13671875 67.05430603027344 64070.890625 67.75267028808594 43795.9765625 68.04957580566406 108926.4765625 70.06522369384766 120719.515625 71.08561706542969 95459.3125 76.02019500732422 56143.0703125 76.0216064453125 1584547.125 77.61821746826172 44937.4765625 80.83568572998047 39675.87890625 81.04475402832031 152819.03125 81.06993103027344 101452.3984375 82.05264282226562 163431.046875 83.06043243408203 1458315.125 84.08075714111328 58524.8828125 86.00589752197266 61414.51171875 87.3569107055664 38276.671875 88.5069580078125 38703.69140625 93.04481506347656 1063458.5 93.04654693603516 25929.32421875 93.63677978515625 39497.859375 93.7802963256836 46557.57421875 95.06047821044922 1232302.25 95.0855941772461 88584.0390625 107.90857696533203 41273.3515625 108.0557632446289 131751.03125 110.06643676757812 48376.33203125 110.06697845458984 46219.2265625 110.0713882446289 15079094.0 110.07601928710938 55243.765625 111.05559539794922 64454.6875 112.08705139160156 95880.4765625 117.75590515136719 41307.59765625 125.01702880859375 181509.59375 125.04097747802734 41655.06640625 127.03267669677734 64989.953125 128.11788940429688 40853.09765625 130.5548858642578 42631.32421875 138.06658935546875 63920.671875 139.05039978027344 70752.1328125 142.04364013671875 52225.09765625 142.08624267578125 45001.4140625 143.25344848632812 43187.96875 149.78262329101562 44622.25 156.07315063476562 49509.01171875 156.07687377929688 10450330.0 166.06130981445312 141775.203125 168.0591583251953 473145.9375 179.09295654296875 190260.484375 191.06907653808594 113797.015625 196.05409240722656 285806.0 207.08799743652344 101882.78125 213.08082580566406 335726.6875 220.7255401611328 50326.19140625 224.04916381835938 184427.296875 225.09918212890625 58267.95703125 227.38845825195312 63022.43359375 241.07550048828125 581534.4375 242.0596466064453 118306.4296875 259.0861511230469 894198.9375 291.79541015625 50845.33203125 363.3369445800781 117492.640625 432.3591003417969 157799.609375 438.19110107421875 45487.8359375 469.82830810546875 42864.55859375 485.46380615234375 51281.328125 491.3794250488281 43726.2421875 519.390869140625 66739.375 535.367919921875 629318.3125 535.4115600585938 46686.49609375 553.3785400390625 9806515.0 553.4512939453125 470335.40625 553.4766845703125 84093.9140625 554.1227416992188 46026.16796875 554.3819580078125 80640.7421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3K PEPMASS=544.414176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3K SCANS=2493 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9702010000-8d7a2ee4483185545027 MS2_EXPLAINED_INTENSITY=0.8838 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0444450378418 3047.204345703125 60.49065017700195 3145.38720703125 61.15967559814453 3205.37939453125 61.828128814697266 2965.655029296875 64.4818344116211 2803.44921875 65.21021270751953 2767.242431640625 65.33812713623047 2888.84912109375 65.51805877685547 2681.5615234375 67.05430603027344 6530.50732421875 69.06989288330078 5289.10546875 70.0652084350586 7691.63623046875 72.08085632324219 8830.33984375 76.55762481689453 3102.02001953125 80.24080657958984 2888.587646484375 81.07356262207031 2760.55419921875 81.2256851196289 2983.128662109375 83.0604476928711 4420.18017578125 84.04448699951172 7546.14501953125 84.08081817626953 563762.5625 85.06494140625 4079.44189453125 85.16665649414062 2955.33056640625 86.09630584716797 3156.464111328125 89.05977630615234 14427.5078125 89.3956527709961 2838.0517578125 94.3975601196289 3426.036376953125 95.08576965332031 4822.8583984375 99.74324035644531 3071.18896484375 101.10748291015625 8379.0927734375 103.87165832519531 2754.645263671875 105.06998443603516 49340.6328125 106.07350158691406 9378.5263671875 110.07147216796875 8374.0322265625 111.07471466064453 3672.86279296875 111.0917739868164 8021.5888671875 112.07572174072266 8299.3154296875 115.66019439697266 2889.623046875 120.08091735839844 2992.0888671875 122.02717590332031 5891.6103515625 129.1024169921875 430728.0625 130.05010986328125 3601.7001953125 131.85693359375 2894.325927734375 145.2438201904297 3295.8271484375 178.089599609375 3386.61083984375 262.7308654785156 2830.900390625 273.6595153808594 3144.510986328125 281.750244140625 3329.189208984375 299.8061828613281 2744.794677734375 300.32586669921875 2981.673828125 306.1851501464844 3615.8935546875 325.0660400390625 3076.26611328125 349.3216552734375 27443.896484375 367.2967224121094 4523.4931640625 367.3321533203125 163328.828125 368.33538818359375 4541.90771484375 385.3431396484375 4071.966064453125 400.9981384277344 3048.34326171875 404.7208251953125 2842.1259765625 488.3520202636719 22094.17578125 544.3881225585938 6818.486328125 544.4141235351562 94683.8125 544.4387817382812 5657.09716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3L PEPMASS=544.414448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3L SCANS=3632 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-0fk9-9703000000-8509fd0fe2d9671de8bc MS2_EXPLAINED_INTENSITY=0.9587 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.0651969909668 78644.3125 58.598812103271484 32117.693359375 58.99503707885742 34833.234375 59.96137619018555 14358.7470703125 60.60213088989258 21874.697265625 61.01070785522461 992129.375 64.81670379638672 13884.951171875 67.05428314208984 190597.15625 67.05535125732422 23097.734375 68.04955291748047 27359.529296875 68.40717315673828 15693.1279296875 69.0699462890625 116054.40625 69.67049407958984 13938.9580078125 70.06517791748047 38222.13671875 70.31018829345703 16098.2099609375 71.08558654785156 289946.84375 72.06828308105469 17764.056640625 72.45218658447266 15197.92578125 74.02371215820312 57640.50390625 74.04322052001953 21257.919921875 74.05748748779297 55337.16015625 74.06001281738281 9853817.0 75.02635955810547 27030.62890625 75.04408264160156 102539.1796875 76.0216293334961 148281.359375 77.02496337890625 20743.146484375 81.06991577148438 156803.203125 83.0855941772461 70253.5234375 84.04444122314453 314407.625 84.08082580566406 825772.1875 85.02845001220703 46831.43359375 85.06488800048828 26936.548828125 85.08422088623047 178611.84375 85.10127258300781 112841.7890625 87.02635955810547 168477.828125 91.05426025390625 33363.96875 92.80705261230469 12973.4599609375 94.06515502929688 117124.0859375 95.08560180664062 216660.375 96.08082580566406 25759.62890625 97.1012954711914 46389.78515625 98.0600814819336 28956.44140625 100.0394287109375 18429.376953125 101.07096862792969 37905.97265625 102.05506896972656 418720.84375 104.05294799804688 2136735.0 105.03682708740234 25695.501953125 109.10122680664062 69178.1796875 109.13375091552734 12596.0390625 111.0917739868164 56513.80078125 112.07579803466797 58485.6015625 113.0710678100586 27986.35546875 116.0344009399414 15496.033203125 121.41558837890625 14555.7197265625 123.11711883544922 32997.8984375 129.1023712158203 250518.015625 130.0863800048828 133047.171875 130.10577392578125 57565.203125 130.59144592285156 12662.1396484375 131.0899658203125 27695.208984375 133.0319366455078 1605738.25 134.2726287841797 15956.556640625 136.0758819580078 96451.8125 139.08668518066406 64583.94921875 143.60244750976562 12886.6005859375 147.11289978027344 128846.953125 148.1162109375 39895.63671875 150.00997924804688 14446.3857421875 150.0509033203125 18487.78125 150.0518341064453 32167.8359375 150.05841064453125 5700173.0 157.09738159179688 112675.5703125 170.06369018554688 21060.2421875 171.2372589111328 14508.4013671875 185.09225463867188 42238.10546875 187.09019470214844 50656.125 190.05337524414062 95657.015625 199.2239990234375 13267.7138671875 205.10073852539062 85458.40625 224.99774169921875 13398.6376953125 233.095703125 48391.24609375 242.65562438964844 12813.0361328125 251.1063995361328 272480.125 295.2994384765625 29340.4140625 322.3468017578125 18427.79296875 350.3418884277344 101740.65625 352.32135009765625 179273.0625 368.3525390625 2614787.0 369.3556823730469 20692.666015625 378.3373107910156 116649.59375 396.34747314453125 2021483.375 424.39776611328125 45400.1015625 442.4085998535156 17903.583984375 451.1165466308594 14117.31640625 456.5442810058594 17387.24609375 527.3880615234375 715544.8125 538.8773193359375 13094.5830078125 545.393798828125 57953.66796875 545.4177856445312 603875.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3M PEPMASS=544.41449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3M SCANS=3302 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9600220000-e81ca177fc66c7e5d55d MS2_EXPLAINED_INTENSITY=0.8465 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.490665435791016 25433.2890625 63.006568908691406 5808.365234375 67.0542984008789 35587.97265625 69.0699462890625 21102.119140625 70.02873992919922 4866.0341796875 70.065185546875 12308.138671875 71.0855941772461 15506.8251953125 72.22891998291016 4726.71435546875 76.02167510986328 5447.5830078125 81.06990814208984 12590.4384765625 82.0650863647461 4527.412109375 83.0491714477539 4717.0087890625 84.08080291748047 1781329.125 84.0837173461914 8471.4111328125 84.10092163085938 4336.51806640625 85.06486511230469 11404.6640625 85.08422088623047 15391.537109375 85.10124206542969 6145.01025390625 87.05532836914062 14267.568359375 91.17005920410156 4370.923828125 92.14936828613281 3989.53564453125 94.06523132324219 7662.8115234375 95.0492935180664 5816.61962890625 95.0855941772461 15293.5634765625 96.2250747680664 4884.2626953125 101.10742950439453 36906.953125 102.07907104492188 4710.39208984375 102.09127044677734 4993.89306640625 105.06983947753906 12062.4619140625 111.0917739868164 24360.373046875 112.07583618164062 30166.609375 112.41386413574219 4503.07958984375 113.57939910888672 4218.34130859375 121.98783111572266 3939.352294921875 126.81859588623047 3911.545166015625 129.09619140625 5183.51171875 129.0970001220703 6960.79736328125 129.10240173339844 1326641.75 129.10777282714844 4405.98291015625 129.10862731933594 5536.87939453125 129.1407470703125 4273.71240234375 130.08641052246094 17351.98828125 130.10581970214844 11266.5947265625 132.0116424560547 4751.50830078125 138.99002075195312 4236.0078125 147.11305236816406 5589.2373046875 163.763427734375 3623.683837890625 192.2848663330078 4441.62548828125 231.13446044921875 4430.19482421875 234.36599731445312 4690.38037109375 239.32859802246094 3787.0166015625 250.12245178222656 28461.181640625 276.1990661621094 4460.03955078125 289.4335632324219 4215.54931640625 328.07684326171875 4820.56689453125 345.2925720214844 4035.319580078125 351.5010070800781 4111.943359375 378.3735656738281 6559.13330078125 390.96392822265625 4130.81787109375 405.3843078613281 73334.9296875 411.34942626953125 5481.42236328125 423.375732421875 8678.78125 423.39483642578125 398279.5 441.3032531738281 4309.43212890625 441.40509033203125 26161.7265625 508.4376525878906 5740.71826171875 526.4039916992188 33420.578125 526.4490356445312 49189.61328125 527.3885498046875 11636.5712890625 544.4147338867188 495148.96875 544.4584350585938 12268.6806640625 545.4192504882812 14904.275390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3N PEPMASS=571.395447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)31-24(20-22-27(34)35)29(38)32-25(30(39)40)21-23-28(36)37/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=UGFMXWDDHVJHEZ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3N SCANS=3574 ADDUCT=[M+H]+ EXACTMASS=570.38802 FORMULA=C30H54N2O8 SPLASH=splash10-0ff0-9701120000-6877ba263e02b903392c MS2_EXPLAINED_INTENSITY=0.8406 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010746002197266 35880.45703125 63.044395446777344 14261.724609375 63.496009826660156 49658.1015625 67.05429077148438 94671.5625 68.04952239990234 18272.236328125 69.0699234008789 36610.82421875 70.0652084350586 374833.03125 71.06853485107422 60217.44921875 71.08561706542969 169432.78125 72.04447937011719 185409.453125 72.08084869384766 41967.2421875 74.06010437011719 210522.8125 79.37059020996094 12021.3623046875 79.94007110595703 12560.4794921875 80.36314392089844 13232.529296875 81.0699234008789 80906.0625 82.86547088623047 14400.6611328125 83.08560943603516 66736.5234375 84.04109191894531 16331.8515625 84.04446411132812 3595315.25 84.08085632324219 217980.03125 85.02847290039062 123310.1015625 85.08427429199219 33376.79296875 85.10131072998047 79359.28125 95.08565521240234 166501.375 97.10125732421875 44589.55078125 102.05509948730469 2240687.75 103.05846405029297 18964.537109375 104.05296325683594 118866.78125 109.1012954711914 58570.16796875 110.06027221679688 134986.171875 110.07128143310547 17888.423828125 111.11691284179688 25262.990234375 112.0870590209961 46948.625 115.08678436279297 34677.69140625 116.07091522216797 79414.953125 123.11695098876953 25712.359375 127.0868148803711 51591.51953125 129.1023712158203 75704.4921875 129.10728454589844 13665.5244140625 130.0469207763672 14098.583984375 130.050048828125 354835.75 130.09765625 28020.5 130.10577392578125 27617.2578125 133.031982421875 79861.8125 144.0657196044922 19661.1796875 145.06689453125 15793.2509765625 148.0606231689453 938752.375 148.0645751953125 13549.7060546875 148.29849243164062 14959.81640625 150.0584259033203 122283.6328125 156.06564331054688 94694.6015625 158.0926055908203 58765.1796875 167.08164978027344 22452.0625 172.10838317871094 13834.123046875 175.11915588378906 76836.3515625 176.1224822998047 28496.529296875 188.09901428222656 14353.2451171875 199.12644958496094 13910.830078125 221.09585571289062 56364.34765625 230.53390502929688 13279.0849609375 241.08258056640625 18025.736328125 259.09295654296875 95443.0546875 295.299560546875 16478.7578125 312.32672119140625 27191.251953125 366.3370056152344 887370.1875 373.8157653808594 15682.1611328125 396.3478698730469 77405.3125 424.342529296875 682531.0 424.39825439453125 27583.326171875 425.344970703125 17819.2890625 467.38482666015625 50131.25 515.38818359375 258684.234375 553.453125 16122.4111328125 571.4224853515625 18263.91015625 571.4627685546875 1033303.1875 572.4214477539062 75070.390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3O PEPMASS=570.411438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H55N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)32-24(21-23-28(36)37)29(38)33-25(30(39)40)20-22-26(31)34/h24-25H,2-23H2,1H3,(H2,31,34)(H,32,35)(H,33,38)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=DCEFNHDVPKZEMJ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3O SCANS=3464 ADDUCT=[M+H]+ EXACTMASS=569.404 FORMULA=C30H55N3O7 SPLASH=splash10-00di-6500090000-da9b49c590c923f1564f MS2_EXPLAINED_INTENSITY=0.5542 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.384525299072266 1394237.625 67.0542984008789 231905.4375 67.20519256591797 85981.1484375 68.04960632324219 109885.09375 69.06991577148438 142263.09375 70.06342315673828 112637.53125 70.065185546875 8501306.0 71.04922485351562 408521.375 71.08558654785156 546534.0 72.08087158203125 619646.875 74.02373504638672 80420.7109375 74.06009674072266 6793522.0 74.34886169433594 68406.078125 75.53582763671875 70236.765625 75.6218032836914 65538.0625 76.600830078125 73357.140625 77.66826629638672 69796.578125 81.0699462890625 327048.3125 83.06048583984375 111612.3125 84.04444885253906 3410651.75 84.0808334350586 1465303.0 85.0284652709961 91196.7890625 85.07606506347656 231615.09375 85.10120391845703 280019.15625 85.30858612060547 70395.0234375 88.07587432861328 88800.484375 89.28404998779297 72712.671875 95.06044006347656 335144.84375 95.08566284179688 408640.53125 97.07618713378906 351887.5625 97.1014633178711 73587.890625 98.0600357055664 107261.4140625 98.0714111328125 208471.453125 98.09646606445312 86678.515625 100.05074310302734 391008.5 101.07102966308594 303157.53125 102.05510711669922 575116.0625 102.5335922241211 74106.140625 109.10136413574219 174601.171875 110.19129180908203 66187.28125 112.08706665039062 1583649.75 113.07100677490234 213761.984375 114.10275268554688 527325.5625 115.08673095703125 1013800.0625 116.0707778930664 2132773.25 123.11702728271484 160711.125 126.06639099121094 215103.734375 129.10244750976562 797643.5625 130.05003356933594 1653314.125 130.0977020263672 778720.0 133.097412109375 111109.6484375 144.07699584960938 212540.9375 146.08551025390625 66794.21875 147.07656860351562 2672194.25 147.11302185058594 98994.609375 150.1026611328125 175483.828125 151.86260986328125 90371.75 153.1023406982422 136837.421875 154.84317016601562 72926.0625 157.1085968017578 129682.5546875 158.09251403808594 1660182.5 175.1117706298828 92734.2578125 175.119140625 2924336.75 196.10812377929688 145849.234375 198.08738708496094 246897.984375 198.12416076660156 85746.6796875 199.1079559326172 132680.703125 201.7316436767578 82782.421875 224.10308837890625 162325.375 227.3887481689453 89894.3359375 251.922607421875 81744.2265625 258.156005859375 128175.9453125 259.14056396484375 161861.46875 350.34197998046875 195083.9375 351.3365783691406 167103.609375 352.321533203125 163985.03125 354.26416015625 85072.3671875 377.35400390625 110800.96875 378.3368835449219 260514.015625 396.3474426269531 122166.15625 396.6854553222656 73382.8515625 423.3951416015625 241365.953125 424.3421325683594 134063.578125 445.859130859375 72702.7421875 451.4010009765625 200935.6875 461.02313232421875 77171.3515625 469.4118347167969 276948.625 502.9239501953125 72422.8984375 508.4219055175781 262640.09375 526.4321899414062 149054.078125 552.4488525390625 174363.390625 570.4592895507812 34182136.0 571.462646484375 360277.875 587.6740112304688 99964.8828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3P PEPMASS=579.411804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3P SCANS=3321 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-08fr-2900020000-3c329d744db8f103dd03 MS2_EXPLAINED_INTENSITY=0.8038 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.37930297851562 760726.3125 65.02335357666016 81292.2109375 68.04957580566406 212268.671875 69.04473876953125 97736.3671875 71.08560180664062 225140.46875 72.0540542602539 73722.890625 77.1688003540039 75696.890625 80.0545654296875 74665.8203125 80.2697982788086 73073.734375 81.0447998046875 288893.40625 82.05268096923828 314334.6875 82.79571533203125 84668.5625 82.82315063476562 75112.5234375 83.06044006347656 3386020.0 84.04447174072266 5512617.5 85.02848815917969 253479.109375 85.10126495361328 112961.671875 89.05982971191406 184442.125 93.04291534423828 130715.9609375 93.04483032226562 2470873.25 95.06050109863281 2748261.25 95.08566284179688 102715.6484375 102.05508422851562 2384387.5 109.0398178100586 92809.2890625 110.06488800048828 107976.1875 110.06631469726562 68889.8203125 110.07138061523438 34827500.0 110.07621765136719 110835.890625 111.05545043945312 197783.625 111.06852722167969 166701.75 111.07479858398438 1007108.9375 112.08714294433594 139326.03125 114.95606994628906 91058.5859375 121.33737182617188 82244.5625 122.07157135009766 139566.765625 125.96239471435547 80043.7421875 127.44486236572266 81329.703125 130.05032348632812 77012.109375 132.70599365234375 71853.8203125 133.7861328125 91682.078125 135.4894256591797 91837.953125 138.0664520263672 166915.03125 139.28204345703125 92637.8671875 148.0869903564453 245556.03125 156.0450897216797 90345.328125 156.076904296875 22558978.0 166.06126403808594 248099.03125 176.0820770263672 1139323.0 192.9029541015625 99343.1953125 194.09259033203125 206613.234375 204.0770263671875 187292.71875 221.10362243652344 977219.5 222.08712768554688 106763.2109375 234.7543487548828 74742.96875 249.0986785888672 672583.625 250.0826873779297 96757.8046875 254.68426513671875 104491.3125 267.1092224121094 751564.375 273.9736328125 74361.53125 285.1197204589844 429584.65625 297.1333312988281 73349.546875 307.3533935546875 90456.34375 318.9507751464844 86606.28125 323.98089599609375 76454.359375 345.29205322265625 76971.3671875 350.9987487792969 77338.359375 351.3369445800781 112786.7734375 355.33563232421875 74227.171875 404.3639221191406 217693.296875 405.3679504394531 489201.6875 424.3431701660156 166651.078125 432.3580627441406 184256.3125 433.36273193359375 1149704.875 488.6029357910156 106697.9609375 517.4111938476562 141332.125 533.5667114257812 83986.9453125 561.4012451171875 1437383.0 562.4044189453125 121414.5234375 579.4114379882812 16769507.0 580.4169921875 122449.734375 604.5909423828125 84473.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3Q PEPMASS=579.411621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3Q SCANS=3371 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-03di-2900220000-885a1272acda3ce41b33 MS2_EXPLAINED_INTENSITY=0.8302 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.37928771972656 621765.5 68.04956817626953 167041.484375 73.73843383789062 87088.859375 81.04476928710938 429965.65625 82.0526351928711 279617.25 83.0604476928711 5064558.0 83.06190490722656 67423.1171875 84.04448699951172 963134.3125 84.5444564819336 96778.3671875 93.04481506347656 3729751.75 95.06047058105469 1880237.625 95.0857925415039 100652.296875 95.75025177001953 101417.8203125 99.94428253173828 93110.5234375 102.05500793457031 611754.3125 110.0663833618164 123723.828125 110.07136535644531 42202944.0 110.0763168334961 134260.3125 111.05549621582031 308120.09375 111.07489013671875 319621.65625 121.03974914550781 231454.9375 148.08726501464844 140925.828125 156.07691955566406 4758797.5 167.07284545898438 93144.0703125 176.08201599121094 493682.375 189.45440673828125 90811.09375 194.09298706054688 170742.015625 221.1036376953125 331510.5 226.68275451660156 100833.5546875 227.4685821533203 90779.453125 239.11419677734375 199639.171875 249.0986785888672 280378.0 260.7642822265625 90375.0078125 261.1627197265625 97168.8359375 263.73565673828125 97562.0625 267.1090087890625 335344.5625 285.1197204589844 1253226.125 290.0894775390625 85635.0703125 345.8038024902344 106979.2578125 388.3699035644531 125250.5 404.36383056640625 4292319.5 404.9073486328125 85001.3515625 411.6522216796875 96643.2109375 432.35882568359375 8448736.0 433.3612976074219 229022.21875 450.36968994140625 240114.75 538.6826171875 89818.359375 540.968017578125 83482.078125 561.401123046875 1024522.3125 579.4119262695312 13356898.0 579.4424438476562 138300.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3R PEPMASS=555.437073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3R SCANS=4321 ADDUCT=[M+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-000i-9201000000-0bfbf4039ca63a7c7919 MS2_EXPLAINED_INTENSITY=0.9546 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.940887451171875 31360.396484375 61.62049102783203 34794.5546875 61.847530364990234 32649.07421875 67.20538330078125 33147.94140625 69.06995391845703 699285.8125 70.06523132324219 106919.9453125 71.0855941772461 57062.27734375 72.08077239990234 47623.18359375 75.80358123779297 30991.404296875 83.0604248046875 177716.859375 84.04280853271484 67978.6640625 84.04444885253906 1921482.75 84.080810546875 152712.375 85.02848815917969 63626.26953125 86.09296417236328 44730.15625 86.09342956542969 69089.6640625 86.09646606445312 12965808.0 86.09991455078125 53494.62890625 86.10208892822266 31417.091796875 87.09986114501953 45258.7421875 95.08561706542969 68802.203125 99.94004821777344 34904.2421875 101.0710678100586 49672.859375 102.05506896972656 739351.5 129.1023712158203 57693.73046875 130.05003356933594 710583.0625 132.10220336914062 61968.69140625 140.75439453125 34324.3984375 147.07652282714844 101110.625 148.0605926513672 2782084.25 148.31922912597656 37979.265625 159.6241455078125 33079.59765625 168.4005889892578 31889.46875 174.6983184814453 36512.8828125 233.81222534179688 38333.69140625 243.13507080078125 53097.94140625 246.92727661132812 39258.8515625 261.1451416015625 79835.484375 303.77618408203125 35092.22265625 312.3265380859375 38582.6484375 313.33056640625 106425.40625 313.34197998046875 37790.91796875 360.015625 31385.2421875 380.3890686035156 1634807.375 408.38397216796875 1240285.25 424.3425598144531 78267.5703125 424.3619079589844 125596.078125 533.0472412109375 37061.80078125 535.4635620117188 34027.203125 546.3207397460938 39458.61328125 555.4930419921875 93522.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3S PEPMASS=570.447815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(35)33-26(23-24-29(36)37)30(38)34-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=XMTBVJDFTFWIOY-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3S SCANS=3241 ADDUCT=[M+H]+ EXACTMASS=569.44039 FORMULA=C31H59N3O6 SPLASH=splash10-00ai-9600220000-e5ceee8079e84e83e94c MS2_EXPLAINED_INTENSITY=0.8511 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.20515823364258 107899.078125 63.38327407836914 564502.6875 65.73751068115234 102730.09375 66.08946990966797 121327.234375 66.95719909667969 107415.7734375 67.0542984008789 564779.375 69.06996154785156 270846.3125 70.0652084350586 344000.34375 70.12043762207031 134342.953125 70.5830307006836 110936.84375 71.08570098876953 196791.6875 81.06991577148438 184725.84375 81.73533630371094 121734.96875 84.04444885253906 1240957.875 84.07784271240234 140611.40625 84.08082580566406 38206604.0 84.08379364013672 171903.28125 84.08415222167969 135374.046875 85.06487274169922 150493.296875 85.08427429199219 298504.6875 95.04907989501953 121853.4140625 97.57742309570312 112104.5546875 101.10743713378906 657524.875 102.05511474609375 533576.5 109.10134887695312 128874.703125 111.0918197631836 481537.15625 112.07586669921875 804001.875 113.06011962890625 100437.6328125 123.48218536376953 118127.7890625 129.10243225097656 27128662.0 130.04989624023438 260746.421875 130.0865020751953 361054.34375 130.89842224121094 100089.3828125 147.11302185058594 582703.6875 148.06057739257812 273459.65625 223.98638916015625 106581.9453125 258.1451721191406 173425.140625 276.1559143066406 609155.1875 297.9202880859375 106490.5859375 357.943603515625 133191.09375 374.09521484375 139998.890625 390.8896179199219 128627.0859375 405.3843688964844 1041189.3125 423.3948974609375 8438883.0 423.41375732421875 195358.5625 441.4051208496094 320405.28125 455.0997314453125 116706.78125 483.79998779296875 130646.4609375 552.4375 704826.1875 570.4478149414062 11591630.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3T PEPMASS=573.393494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3T SCANS=3368 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0ue9-7900100000-dea998338c5a976ac134 MS2_EXPLAINED_INTENSITY=0.9741 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070785522461 724764.5 63.14115905761719 9719.2509765625 63.71881103515625 10511.3095703125 64.22539520263672 8998.287109375 67.05430603027344 93020.609375 69.06988525390625 41444.39453125 70.06519317626953 63495.0625 71.06854248046875 9664.27734375 71.0855941772461 119757.8359375 74.02369689941406 70563.3828125 74.0600814819336 81762.1484375 79.05428314208984 12624.5068359375 81.06238555908203 11844.1123046875 81.0699691772461 97129.1171875 83.06043243408203 46149.875 83.08562469482422 25405.138671875 84.02398681640625 34824.89453125 84.03626251220703 11107.7197265625 84.03807830810547 14340.65234375 84.04090118408203 72034.6171875 84.04300689697266 89676.734375 84.04428100585938 11379448.0 84.04862976074219 36890.890625 84.0494384765625 15108.29296875 84.06385040283203 23834.4921875 84.08089447021484 97412.203125 85.01072692871094 18808.583984375 85.02679443359375 10831.763671875 85.02848052978516 444524.28125 85.04774475097656 50129.16796875 85.08418273925781 21597.845703125 85.10124969482422 75556.515625 87.02635192871094 209034.796875 87.419921875 11680.1123046875 89.05976104736328 10243.88671875 90.9673080444336 9033.5751953125 91.0213623046875 9299.275390625 93.35476684570312 9367.15234375 94.06515502929688 26538.275390625 95.08564758300781 105447.5625 97.10127258300781 25227.791015625 99.98538208007812 10729.705078125 101.0710678100586 18198.857421875 102.02764129638672 26511.14453125 102.04934692382812 8975.794921875 102.0502700805664 48813.421875 102.05487060546875 8925346.0 102.05940246582031 21659.318359375 102.06060028076172 19154.31640625 102.06178283691406 14990.2080078125 102.08128356933594 9750.21875 102.08306884765625 12434.1796875 102.65046691894531 10430.7060546875 103.05838012695312 39918.62109375 104.05297088623047 1524561.625 105.03703308105469 12178.0732421875 105.06993103027344 20653.931640625 109.10137176513672 44778.48046875 116.07083892822266 17607.796875 117.70980072021484 8491.1357421875 121.75019836425781 10440.7724609375 122.06021118164062 33583.55859375 129.1024627685547 56511.25390625 130.05001831054688 73168.78125 130.105712890625 15071.517578125 131.0340576171875 17513.080078125 132.31747436523438 9858.6279296875 133.03195190429688 1396261.375 138.61138916015625 9686.400390625 139.0867919921875 8752.07421875 140.0707244873047 20224.763671875 142.98316955566406 9448.9150390625 150.00982666015625 9566.5390625 150.05056762695312 13285.3203125 150.0584259033203 3799938.75 150.0653076171875 12073.7939453125 150.06613159179688 13596.30078125 151.0616912841797 17220.94921875 164.074462890625 23140.4375 167.08168029785156 266394.78125 168.0658416748047 14629.7314453125 185.09201049804688 19902.03515625 191.3842315673828 9677.025390625 212.3032684326172 10151.8759765625 213.087158203125 112333.9296875 215.08494567871094 29743.060546875 220.58935546875 9999.1337890625 227.385498046875 12612.51953125 233.09568786621094 32710.306640625 243.07974243164062 13750.5166015625 261.09063720703125 236015.859375 275.38653564453125 9761.3466796875 279.10125732421875 12269.798828125 295.2997131347656 26742.109375 312.32647705078125 46537.48828125 313.330078125 41035.5859375 387.29541015625 9947.044921875 396.3300476074219 16654.0 396.33441162109375 7238.6103515625 396.34747314453125 663490.25 397.35186767578125 12056.099609375 424.30511474609375 23840.212890625 424.34246826171875 3435701.0 424.3978576660156 15636.8359375 425.3460693359375 70097.0625 462.79583740234375 9519.4443359375 573.426025390625 69847.734375 573.4694213867188 114608.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3U PEPMASS=573.393433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3U SCANS=1723 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0uyi-7904000000-ecfc3f9c8456caa00b25 MS2_EXPLAINED_INTENSITY=0.9393 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01072311401367 17062.87109375 65.88744354248047 3070.941162109375 67.05435180664062 2948.334716796875 68.63223266601562 3039.34619140625 69.06999969482422 3296.01953125 71.08564758300781 5882.55712890625 74.0238265991211 3444.7978515625 74.0602035522461 3109.43798828125 79.55599212646484 2769.07568359375 80.22265625 3416.21044921875 80.68693542480469 3160.07958984375 83.06050109863281 4489.5361328125 84.04302978515625 2375.832763671875 84.04448699951172 299080.28125 84.08080291748047 4080.168212890625 85.02848815917969 9816.1748046875 85.10132598876953 3579.321533203125 87.02633666992188 5934.64404296875 89.05982208251953 6901.2607421875 91.72209930419922 2953.766357421875 96.23351287841797 3135.06298828125 102.05512237548828 213578.875 103.02613067626953 3312.888427734375 104.05301666259766 36238.7109375 105.07001495361328 41694.63671875 105.23247528076172 3352.51025390625 117.54417419433594 3342.45361328125 119.1236343383789 3335.715576171875 125.400634765625 2796.8955078125 129.1026153564453 4860.08251953125 130.05010986328125 3799.78173828125 133.03201293945312 36798.58984375 133.08615112304688 4969.18310546875 150.0585479736328 100237.0703125 153.7239227294922 3040.411376953125 159.75071716308594 3075.05078125 164.0743865966797 4050.773193359375 167.08168029785156 8366.2958984375 212.82711791992188 3077.210693359375 213.087646484375 4899.33447265625 256.263671875 2983.039306640625 257.2674865722656 3470.94189453125 261.090576171875 3798.622314453125 273.87799072265625 3491.474365234375 296.6452941894531 2975.61767578125 298.3359069824219 2950.41748046875 301.27166748046875 2649.92822265625 316.38641357421875 3117.65576171875 340.2850646972656 22912.955078125 368.264404296875 4572.90478515625 368.26861572265625 2898.850830078125 368.27996826171875 205860.546875 369.2839050292969 7125.46630859375 405.3798522949219 3233.08642578125 469.32830810546875 10283.390625 573.3035278320312 8738.3359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3V PEPMASS=589.421509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(37)35-29(25-26-32(38)39)33(40)36-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=FNIOVYGEWIITCE-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3V SCANS=4231 ADDUCT=[M+H]+ EXACTMASS=588.41384 FORMULA=C34H56N2O6 SPLASH=splash10-00di-1900000000-c51213451c81780773e5 MS2_EXPLAINED_INTENSITY=0.9594 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.56082153320312 39274.3125 66.20410919189453 42856.625 67.05440521240234 67088.0703125 68.39366149902344 37297.41015625 68.6348876953125 37233.375 68.880859375 34440.8125 71.08563995361328 58860.10546875 75.70733642578125 36885.27734375 77.03880310058594 49044.171875 79.05439758300781 60232.59765625 83.45928192138672 43530.296875 84.04447174072266 3642973.0 84.0458984375 31368.234375 84.08082580566406 112337.6328125 84.99757385253906 33786.09375 85.0284423828125 82005.2734375 91.05439758300781 167914.671875 92.99358367919922 34824.015625 93.00003051757812 36156.54296875 93.06998443603516 368377.75 95.04922485351562 80589.4765625 95.08561706542969 82117.71875 95.3624267578125 36373.1171875 96.82408905029297 43135.92578125 102.05511474609375 2488656.75 102.82275390625 37112.89453125 103.05438232421875 1395913.75 119.33016967773438 33512.703125 120.07516479492188 93868.34375 120.08088684082031 22556516.0 120.08663177490234 59203.23046875 120.08810424804688 61364.96484375 120.55171203613281 38520.33203125 121.08434295654297 251775.859375 126.22466278076172 40038.578125 129.1026611328125 54285.73828125 130.050048828125 843051.4375 130.05264282226562 24484.55078125 131.03375244140625 46922.4921875 131.04933166503906 62444.01953125 133.9142303466797 38655.63671875 136.0758819580078 318466.96875 136.08102416992188 36349.48828125 142.85545349121094 36876.69921875 144.14620971679688 37546.4453125 147.07675170898438 115656.1328125 148.0606231689453 2554366.0 166.08645629882812 634783.0 177.40643310546875 38909.5625 227.38868713378906 44250.50390625 261.528076171875 40123.09375 269.9249572753906 40269.76171875 291.3365783691406 42799.640625 295.1291198730469 151178.0 298.31085205078125 42087.79296875 338.3887023925781 40545.37890625 339.3795166015625 38846.46484375 372.7606201171875 41666.84765625 396.34710693359375 139839.40625 414.37353515625 1048705.875 420.1446533203125 44102.5234375 424.3428039550781 690224.8125 442.3683776855469 805892.5625 514.040283203125 38243.72265625 553.7291259765625 46933.23046875 589.4771118164062 54235.14453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3W PEPMASS=539.405579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=ITKBVWRHOPGIAB-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3W SCANS=3976 ADDUCT=[M+H]+ EXACTMASS=538.39819 FORMULA=C30H54N2O6 SPLASH=splash10-00di-9002000000-30d3e498eebb66082e0f MS2_EXPLAINED_INTENSITY=0.9381 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.395912170410156 53140.640625 65.16893005371094 52546.22265625 67.05437469482422 49932.6328125 67.95716857910156 51744.21875 68.0495834350586 88001.9453125 70.06231689453125 68883.375 70.06277465820312 75510.0546875 70.0651626586914 29247378.0 70.06787109375 117855.9140625 71.06854248046875 275422.625 71.0855941772461 123518.9609375 73.9128189086914 48827.10546875 77.19367980957031 60861.8046875 82.09697723388672 52149.63671875 84.08074188232422 64708.171875 86.8363037109375 51927.4453125 87.70773315429688 50455.58203125 95.1388931274414 52495.57421875 101.46166229248047 53027.55859375 118.24419403076172 61162.765625 136.03672790527344 54795.1171875 149.91690063476562 64716.43359375 160.21847534179688 51989.90234375 224.8054656982422 54261.90234375 245.11349487304688 614161.375 266.62579345703125 63278.1875 266.9259033203125 67622.0234375 288.9945068359375 64476.24609375 333.625732421875 59739.90234375 339.6976318359375 58956.07421875 364.3577575683594 3775698.5 365.36053466796875 194718.0 375.53924560546875 55392.9765625 392.35272216796875 3151183.75 393.35589599609375 221571.625 486.7383728027344 58285.70703125 509.7747497558594 59075.7578125 539.4056396484375 320479.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3X PEPMASS=543.400574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)30-24(21-22-26(34)35)28(36)31-27(23(2)32)29(37)38/h23-24,27,32H,3-22H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XMVVGDOFKJCIHJ-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3X SCANS=3778 ADDUCT=[M+H]+ EXACTMASS=542.3931 FORMULA=C29H54N2O7 SPLASH=splash10-00ea-9602010000-6c525acfc1f06b9b880e MS2_EXPLAINED_INTENSITY=0.9486 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06513595581055 57336.1640625 58.3768424987793 20848.197265625 63.102989196777344 18402.30859375 65.38237762451172 19923.080078125 65.72737884521484 20594.89453125 67.05430603027344 75803.5625 69.06993103027344 49871.8671875 69.97594451904297 23665.443359375 71.08560180664062 127255.3984375 74.06011199951172 4107529.25 74.06241607666016 32941.13671875 75.04408264160156 50737.2578125 75.06336975097656 29046.794921875 78.2322769165039 21662.826171875 79.14435577392578 18702.654296875 81.0699462890625 74250.8125 82.89935302734375 23707.392578125 83.08557891845703 31269.640625 84.04446411132812 2756794.75 84.08087158203125 170579.125 85.02851867675781 114444.0859375 85.0478515625 25873.896484375 85.08412170410156 31963.3515625 85.10122680664062 58900.05078125 86.06940460205078 24144.607421875 87.0553207397461 68954.5703125 88.03936767578125 32892.3125 89.95376586914062 19248.326171875 92.93110656738281 22030.8125 95.08564758300781 103853.171875 97.10120391845703 25396.51953125 102.05509948730469 1646159.25 105.06986999511719 69114.5390625 106.45816040039062 18733.259765625 108.71343994140625 17051.888671875 109.10134887695312 47797.3515625 112.07576751708984 24137.365234375 120.06573486328125 178906.171875 123.11691284179688 24934.2890625 128.0709991455078 21714.62109375 129.1024169921875 55978.5 130.05006408691406 746638.125 133.0609588623047 20382.6484375 140.0707550048828 34021.296875 147.07664489746094 86025.84375 148.06060791015625 2402457.5 168.065673828125 24117.865234375 170.04501342773438 67947.8203125 192.51614379882812 24188.775390625 198.95509338378906 19115.9765625 201.67044067382812 18950.615234375 203.1029815673828 23790.576171875 205.26548767089844 20988.35546875 210.2910919189453 19187.5703125 213.08741760253906 130130.46875 231.09762573242188 97085.296875 239.93309020996094 19994.546875 249.10870361328125 85789.734375 278.6245422363281 18876.015625 350.34246826171875 41786.18359375 352.321533203125 59497.8671875 368.3526916503906 812721.0 371.2942810058594 20089.712890625 378.3375244140625 73496.2890625 396.3307189941406 30652.408203125 396.3475646972656 891565.25 397.35162353515625 43068.97265625 409.3428955078125 37928.39453125 410.80145263671875 22614.556640625 415.6436767578125 19427.38671875 424.3425598144531 278051.0625 507.3804626464844 25812.97265625 525.3899536132812 617180.875 525.4147338867188 25341.4453125 525.4464721679688 90503.828125 543.3864135742188 66765.28125 543.4568481445312 123930.9296875 560.3421630859375 21974.2578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3Y PEPMASS=605.41626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3Y SCANS=3652 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-000i-2900100000-c46b4405c798aa5336ca MS2_EXPLAINED_INTENSITY=0.9724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.11750793457031 23370.423828125 74.06010437011719 81516.796875 81.06988525390625 33272.2578125 82.34022521972656 24258.001953125 83.70197296142578 21425.728515625 84.04447937011719 991242.4375 84.08085632324219 24517.087890625 91.05432891845703 2576771.75 94.06523132324219 32539.98828125 95.0855941772461 35786.37890625 95.33329772949219 24508.818359375 102.05511474609375 316673.5625 107.04926300048828 83803.484375 108.08100128173828 23126.353515625 108.15995025634766 19964.755859375 109.0650634765625 103505.046875 118.06536865234375 161860.078125 119.04549407958984 24241.369140625 119.04611206054688 27447.642578125 119.04936218261719 1645248.25 123.19124603271484 20775.279296875 126.90518951416016 20129.6640625 130.0500946044922 417491.21875 136.069091796875 31050.59765625 136.06991577148438 23709.96484375 136.07583618164062 10062439.0 136.08172607421875 35759.08984375 136.08285522460938 46472.1171875 137.07913208007812 50973.31640625 147.04412841796875 28257.41796875 148.06063842773438 1478843.75 151.9854278564453 23846.115234375 156.1725616455078 22044.31640625 180.57643127441406 25819.642578125 190.5660400390625 20758.41015625 196.35537719726562 26575.158203125 227.385009765625 23846.3359375 257.04840087890625 23013.802734375 263.4118347167969 20591.19140625 283.87799072265625 21204.703125 311.1244201660156 87035.1171875 339.1921691894531 22337.1875 372.0940246582031 20889.208984375 430.3684997558594 1110292.625 458.3633728027344 519628.28125 473.970947265625 21825.330078125 499.6695861816406 23057.345703125 515.3618774414062 24891.3125 515.526611328125 20473.255859375 521.0364990234375 23582.216796875 565.4404296875 22138.705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW3Z PEPMASS=605.416152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW3Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW3Z SCANS=3739 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-0f89-5900100000-1ae2c7eeff9aa487711b MS2_EXPLAINED_INTENSITY=0.9796 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.57210540771484 13944.60546875 67.05430603027344 34896.39453125 71.08558654785156 33312.41796875 81.0699234008789 40006.4609375 84.04121398925781 17527.435546875 84.04170989990234 33482.23046875 84.04446411132812 3258705.25 85.02848052978516 85407.1953125 85.10118865966797 18595.162109375 91.05264282226562 26689.033203125 91.0543212890625 366427.15625 95.04920959472656 89153.2421875 95.08566284179688 30074.640625 99.09765625 12805.6630859375 100.10237884521484 13813.0703125 101.1392593383789 13678.5517578125 102.05511474609375 2736269.25 104.0361557006836 12940.765625 106.15731811523438 14736.0380859375 107.04933166503906 47735.5390625 109.0647964477539 18895.197265625 116.00518798828125 13676.8310546875 118.06517028808594 15523.3505859375 119.0493392944336 323482.5625 123.0442886352539 370237.75 136.07589721679688 1340225.0 142.44265747070312 13525.8037109375 147.04420471191406 149680.34375 148.06057739257812 51332.31640625 148.9960174560547 12810.458984375 154.78363037109375 13718.310546875 165.05482482910156 449179.03125 171.07681274414062 53263.6328125 182.08140563964844 999362.875 247.10809326171875 26278.181640625 274.30865478515625 12993.4833984375 293.114013671875 48669.2734375 312.3258361816406 18620.650390625 372.2005920410156 17326.560546875 396.3475646972656 195042.59375 424.326904296875 15536.4443359375 424.3426818847656 971445.125 424.3617858886719 20866.080078125 430.36944580078125 28263.576171875 445.82269287109375 14275.37109375 465.3697509765625 41227.19140625 558.2254028320312 15581.96875 605.4800415039062 17857.5546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW40 PEPMASS=551.416684 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Gln (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H56N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)33-24(20-22-26(31)35)29(38)34-25(30(39)40)21-23-27(32)36/h24-25H,2-23H2,1H3,(H2,31,35)(H2,32,36)(H,33,37)(H,34,38)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=GMOBVOLRKHVZGK-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW40 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW40 SCANS=3576 ADDUCT=[M-H2O+H]+ EXACTMASS=568.41999 FORMULA=C30H56N4O6 SPLASH=splash10-0nmi-1900030000-e3e803adfdb5b044fdbc MS2_EXPLAINED_INTENSITY=0.7996 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.26752471923828 217758.65625 61.26874542236328 1324465.375 61.737979888916016 169408.46875 67.05427551269531 299772.03125 68.04953002929688 305232.1875 68.67012023925781 153353.859375 71.08560180664062 321292.3125 71.41677856445312 153082.828125 72.63269805908203 154019.0625 74.06011199951172 6406786.5 74.25773620605469 160573.328125 76.20369720458984 175279.046875 81.04490661621094 329241.21875 82.05280303955078 453348.90625 83.06045532226562 3309073.0 86.50394439697266 166895.453125 88.10773468017578 164404.484375 93.04483795166016 2352540.5 95.06049346923828 5184822.5 103.81539916992188 168822.296875 106.15518188476562 167950.453125 108.05583953857422 298664.53125 110.07141876220703 52063516.0 112.08714294433594 177353.84375 114.04962158203125 197786.234375 115.57182312011719 173598.359375 118.34890747070312 177044.109375 119.31108093261719 138969.25 121.03972625732422 170081.75 122.07140350341797 1189666.75 136.05064392089844 248335.953125 136.08718872070312 188508.46875 138.06642150878906 278858.4375 138.102783203125 614592.4375 148.0872802734375 294421.9375 150.06642150878906 235239.359375 156.0733184814453 217374.21875 156.076904296875 40278420.0 159.199951171875 175195.25 166.09762573242188 356557.46875 167.09291076660156 859729.875 177.11378479003906 203674.59375 193.10858154296875 762722.875 195.08790588378906 707606.8125 196.0718994140625 421875.03125 220.35760498046875 161228.25 221.10379028320312 348508.0625 222.0878448486328 277243.875 227.38897705078125 201215.421875 239.1140594482422 1271433.25 241.01133728027344 190744.703125 257.1246337890625 1516872.25 270.7839050292969 160149.53125 350.640380859375 166175.140625 351.3372802734375 639020.25 375.7335510253906 170964.75 377.3535461425781 299167.21875 378.33807373046875 181818.4375 396.3476257324219 379813.6875 404.36474609375 284745.25 432.3584899902344 819333.3125 445.3907470703125 322397.21875 489.3802185058594 2164638.25 507.3908386230469 287046.65625 515.3966674804688 569072.125 533.4065551757812 5457708.0 551.4171752929688 28290044.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW41 PEPMASS=578.427698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW41 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW41 SCANS=3171 ADDUCT=[M+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-08fr-3900020000-291d765a5ef1643993af MS2_EXPLAINED_INTENSITY=0.8361 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.018856048583984 94399.3359375 63.731163024902344 84916.2109375 64.26993560791016 520405.59375 66.9712142944336 83195.5078125 67.05425262451172 114084.0078125 68.04955291748047 94490.4609375 69.0699691772461 117660.4921875 71.0855941772461 161330.125 73.21537017822266 83987.2890625 74.0599365234375 114700.671875 79.39154815673828 78182.5625 81.01483917236328 85625.578125 81.04476165771484 214194.859375 81.0699234008789 108368.203125 82.05267333984375 286166.5625 83.06044006347656 5409790.0 84.04444885253906 8220198.5 84.080810546875 390876.78125 84.14008331298828 89805.9609375 84.41267395019531 93220.5703125 85.02841186523438 321000.9375 88.0757827758789 202459.15625 89.18966674804688 94965.1484375 92.43933868408203 90611.265625 93.04480743408203 1385299.25 95.06047058105469 1711566.75 95.08563995361328 135912.515625 101.07105255126953 1154659.375 110.0663833618164 139155.578125 110.06698608398438 150508.734375 110.0714111328125 26031718.0 111.05545806884766 155243.3125 111.07463836669922 86699.7734375 112.08707427978516 140451.828125 112.20325469970703 96081.7734375 112.72924041748047 101579.0703125 115.83358764648438 83897.8828125 117.88725280761719 85559.125 121.03984832763672 89158.109375 121.65416717529297 91753.0390625 122.0713882446289 107706.34375 124.87625122070312 85046.2421875 129.06594848632812 233506.578125 129.10250854492188 117644.6171875 130.050048828125 713555.3125 136.3708038330078 82183.3359375 138.06639099121094 94523.3046875 148.08709716796875 139248.03125 153.6952362060547 85589.6328125 156.07687377929688 26047928.0 163.5975341796875 85247.9921875 170.09259033203125 547064.875 176.08192443847656 1148412.875 189.24607849121094 98790.171875 190.06118774414062 217164.515625 204.0769500732422 205713.3125 220.11944580078125 528229.0625 221.1035614013672 1023412.25 227.3883514404297 91129.2890625 248.1145477294922 270523.96875 248.58819580078125 88613.7734375 249.0986785888672 601865.8125 261.8265686035156 83279.6015625 266.12493896484375 286458.53125 267.10894775390625 588621.875 312.3265075683594 2616286.5 322.6790466308594 83835.84375 350.3414001464844 136911.703125 353.7425231933594 83771.8515625 423.35845947265625 938227.0 432.3588562011719 95099.578125 469.17803955078125 95839.8671875 472.9834289550781 87796.0546875 500.24884033203125 114615.609375 544.7496337890625 84415.5390625 552.1234741210938 84689.421875 560.4175415039062 865964.3125 561.4015502929688 1002847.5625 578.4280395507812 12467549.0 578.46142578125 543888.9375 596.4370727539062 93896.7421875 601.1373901367188 116026.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW42 PEPMASS=560.416851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW42 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW42 SCANS=2311 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03di-7500090000-acc529050ca74cb26ef8 MS2_EXPLAINED_INTENSITY=0.602 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556526184082 63971.3671875 61.256980895996094 6850.34912109375 62.268741607666016 113670.625 63.237525939941406 6121.00244140625 67.05427551269531 29734.58203125 68.04949951171875 20526.470703125 69.06986999511719 16980.0 70.06295013427734 9935.5908203125 70.06515502929688 1379695.75 70.68444061279297 7008.7451171875 71.04917907714844 92252.375 71.08551788330078 64407.46484375 72.08079528808594 129648.8203125 74.88390350341797 7199.10302734375 81.06988525390625 31092.556640625 83.0855712890625 22534.29296875 85.07600402832031 45560.69921875 85.10118865966797 38761.43359375 88.07572174072266 24719.623046875 90.67772674560547 6973.76416015625 91.05426025390625 32475.171875 95.0604248046875 132347.71875 95.08562469482422 33543.91015625 97.07608032226562 110233.5 98.06008911132812 33130.734375 99.04400634765625 7672.6357421875 103.05423736572266 25780.806640625 109.10123443603516 18152.849609375 110.58781433105469 6750.03125 112.0870361328125 490877.84375 113.07109069824219 36060.3359375 114.10269165039062 85909.2578125 115.08673095703125 158025.5 116.07073211669922 148535.53125 117.51100158691406 7624.3837890625 120.0809097290039 262219.21875 130.02935791015625 8112.560546875 130.06529235839844 11734.7470703125 130.09764099121094 91063.046875 131.04937744140625 8866.8232421875 133.08599853515625 7729.86865234375 133.6937255859375 8603.2119140625 140.08187866210938 21168.65625 146.0601806640625 12396.5625 157.10885620117188 11030.482421875 158.09249877929688 173311.828125 160.27056884765625 6986.6220703125 165.23020935058594 7572.59912109375 166.08644104003906 38436.73046875 175.11903381347656 122757.4921875 188.54661560058594 7431.40625 196.9928741455078 6929.2431640625 200.10716247558594 9207.9794921875 229.8097381591797 7891.8173828125 238.25238037109375 8053.7001953125 242.12875366210938 13663.80859375 246.11245727539062 10359.7724609375 256.2636413574219 105133.21875 259.1553039550781 12104.5634765625 262.15533447265625 23600.103515625 263.1393737792969 7890.427734375 297.1689147949219 6896.33544921875 305.1607666015625 33688.640625 342.40057373046875 7709.92138671875 347.4920349121094 6846.9111328125 350.31689453125 18292.939453125 353.3166809082031 26113.458984375 354.30023193359375 62868.90625 375.7949523925781 7892.89208984375 378.311767578125 38548.328125 394.7347106933594 8714.71875 395.3381652832031 83503.1171875 396.32281494140625 22825.19140625 412.84521484375 7121.1796875 413.3486328125 264997.5 447.5496520996094 9334.1123046875 449.8630065917969 8257.97265625 500.6342468261719 7670.26025390625 560.4171142578125 2859590.5 561.4203491210938 26159.638671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW43 PEPMASS=560.417032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW43 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW43 SCANS=2361 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03k9-4700090000-81c2c9b04c5b9979eb4f MS2_EXPLAINED_INTENSITY=0.56 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05569839477539 52140.14453125 61.70547103881836 3438.23095703125 62.2687873840332 62018.08203125 62.67812728881836 3545.50048828125 62.982086181640625 3207.169189453125 64.86148071289062 2837.029052734375 67.0543212890625 15982.4208984375 68.04962921142578 6183.27685546875 70.06519317626953 394615.65625 70.06676483154297 4766.49658203125 70.06697845458984 4117.38623046875 70.07225799560547 3401.7216796875 71.04918670654297 20702.248046875 71.08560180664062 20523.748046875 72.08084106445312 30436.427734375 80.04947662353516 3325.1201171875 80.16973114013672 3338.09423828125 81.06997680664062 11034.1455078125 81.529052734375 3002.935791015625 82.06526184082031 3304.87548828125 83.08557891845703 3795.30712890625 85.07612609863281 11363.439453125 85.10125732421875 7229.3486328125 86.03910827636719 3008.515380859375 88.07579040527344 4429.4794921875 89.05978393554688 3971.3955078125 91.05439758300781 12498.017578125 93.06998443603516 19179.357421875 93.9789047241211 3122.8623046875 95.06047821044922 24159.85546875 95.08560943603516 15150.01171875 97.07611083984375 18300.02734375 98.0601577758789 5136.1630859375 100.33433532714844 3117.945556640625 103.05435943603516 58373.39453125 104.80445861816406 3383.0673828125 109.10137176513672 4733.74755859375 110.07150268554688 3887.95263671875 112.0870590209961 75293.375 113.07109832763672 8482.7138671875 114.10273742675781 24169.244140625 115.08680725097656 37151.3046875 116.0707778930664 67243.5703125 117.17252349853516 3674.181884765625 118.06532287597656 4163.69873046875 120.08094787597656 852785.25 121.08427429199219 3626.171630859375 130.09762573242188 35151.5625 131.04931640625 6225.955078125 132.81985473632812 2915.0029296875 133.0973358154297 3415.337646484375 157.1088104248047 3380.454345703125 158.09254455566406 61765.546875 166.08657836914062 5245.95166015625 175.11912536621094 111281.5390625 190.09774780273438 13071.6376953125 200.1070556640625 3777.99365234375 253.61984252929688 3209.500732421875 254.85069274902344 2968.114990234375 256.26397705078125 9065.72265625 281.5534362792969 3234.589111328125 287.1505432128906 3663.223388671875 305.161376953125 8662.3701171875 354.30023193359375 6624.01220703125 358.3106994628906 7093.52392578125 378.31195068359375 5173.9501953125 386.306396484375 9147.3037109375 395.3387756347656 10879.3896484375 413.34906005859375 43338.5625 483.86962890625 3213.83349609375 500.1866760253906 3313.017333984375 542.40576171875 8499.8515625 560.3612060546875 9567.9306640625 560.41748046875 1567426.5 561.4207153320312 12147.994140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW44 PEPMASS=554.45302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H59N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(36)33-26(23-24-27(32)35)30(37)34-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=NVVNMEDTPFGVNV-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW44 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW44 SCANS=4262 ADDUCT=[M+H]+ EXACTMASS=553.44547 FORMULA=C31H59N3O5 SPLASH=splash10-001j-6900000000-6c54fab6ef45858719c2 MS2_EXPLAINED_INTENSITY=0.9615 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.15827560424805 39569.51953125 62.333797454833984 45476.28125 67.05435943603516 73149.8046875 69.06999969482422 402108.96875 69.12238311767578 42346.13671875 70.06526947021484 95858.5078125 71.08563995361328 69486.7578125 73.1128158569336 45494.9921875 76.00862121582031 36181.5546875 76.74848175048828 35391.42578125 77.45237731933594 40998.1796875 78.53669738769531 41021.83203125 78.6797866821289 35931.34765625 83.06047821044922 895796.8125 83.08560180664062 60259.0078125 84.04303741455078 21115.353515625 84.04448699951172 5732450.5 84.08086395263672 772897.25 85.02848052978516 68172.59375 86.0965347290039 4874893.5 101.07110595703125 737986.5 102.05511474609375 194869.90625 110.07150268554688 60067.76953125 119.76164245605469 43015.21875 129.06602478027344 162394.296875 129.1025390625 492269.4375 130.05010986328125 6323443.0 132.1022491455078 60857.90234375 147.07662963867188 9119994.0 147.11309814453125 107178.96875 156.0770721435547 42592.47265625 160.85694885253906 40985.375 163.46022033691406 47167.94921875 172.49981689453125 39122.19921875 197.12889099121094 75806.5625 198.71441650390625 40219.14453125 200.37867736816406 34704.26953125 227.38592529296875 41362.7421875 237.24391174316406 39368.63671875 242.15057373046875 88234.375 243.13412475585938 78913.0234375 255.4180145263672 42494.01171875 260.16107177734375 51855.5234375 279.7894592285156 40759.8046875 295.29974365234375 46507.62890625 303.4619445800781 38886.953125 312.32666015625 1084015.875 326.032958984375 42721.67578125 378.3377685546875 98258.8984375 380.388671875 358001.65625 395.3640441894531 86728.859375 408.3836364746094 194111.65625 418.6326599121094 46189.9140625 423.3587646484375 654586.375 423.3955383300781 153870.359375 519.1294555664062 40912.08203125 536.4784545898438 49134.87109375 538.948974609375 39102.578125 540.5711059570312 42975.52734375 554.489501953125 326365.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW45 PEPMASS=569.463608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW45 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW45 SCANS=2991 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-001i-9501040000-7f2f0408a37d3446f03b MS2_EXPLAINED_INTENSITY=0.7834 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.27393341064453 334185.3125 66.25528717041016 34201.25 66.9564208984375 37717.59765625 67.05425262451172 170969.765625 67.60784912109375 37175.99609375 68.93302917480469 35286.68359375 70.06517791748047 59051.71484375 71.04910278320312 38743.6640625 71.08558654785156 180512.484375 74.06011962890625 62110.9921875 81.06980895996094 92820.6328125 82.06511688232422 50483.2421875 83.03118133544922 40497.890625 83.05806732177734 54388.37890625 83.06041717529297 2433989.75 83.0855941772461 70470.671875 84.04442596435547 5486095.5 84.080810546875 7509009.0 85.02842712402344 136371.421875 85.06483459472656 75433.75 85.10115814208984 122383.2578125 85.31458282470703 36976.59765625 85.80497741699219 41253.75 87.05529022216797 158010.875 88.03927612304688 88828.2109375 88.07573699951172 176934.40625 90.43631744384766 43913.83984375 92.2676010131836 37659.01171875 95.08560180664062 112473.625 95.81322479248047 35473.36328125 97.10111236572266 49979.93359375 97.28071594238281 36040.66015625 97.67353820800781 35686.4453125 101.07105255126953 935414.375 101.1074447631836 118012.84375 102.0550308227539 245159.671875 102.0914535522461 107530.1796875 111.09174346923828 102660.78125 116.10720825195312 64863.84375 123.11693572998047 38505.0625 129.06610107421875 255039.71875 129.1023712158203 2413125.25 130.0499725341797 706383.125 130.0863800048828 1673402.0 144.1020050048828 258738.171875 147.07679748535156 41341.41796875 147.11293029785156 2604070.75 149.75341796875 35744.078125 157.0970458984375 83222.15625 157.92494201660156 37373.328125 161.1285400390625 214720.53125 163.47129821777344 34690.36328125 167.1179962158203 83147.4921875 171.11265563964844 44855.375 177.11190795898438 64583.296875 179.0042724609375 41025.71484375 189.1114501953125 38150.10546875 195.112548828125 45648.171875 198.13308715820312 39485.86328125 208.26351928710938 43018.05078125 213.12350463867188 61583.27734375 222.1234588623047 42995.58203125 239.15049743652344 92220.453125 240.13446044921875 75407.140625 257.1611022949219 213887.15625 258.144775390625 208501.0625 261.279052734375 45123.859375 275.17169189453125 59176.46875 295.298828125 35887.52734375 304.468017578125 44922.06640625 312.32635498046875 2655091.75 350.3415832519531 108888.9296875 355.6495361328125 37530.12109375 356.951904296875 38826.87109375 366.7713928222656 36234.87890625 378.3368835449219 85934.328125 395.3634033203125 155412.0625 423.339599609375 44415.59375 423.3583068847656 1685667.5 423.39556884765625 183619.515625 444.5262451171875 39736.671875 551.4520874023438 131456.546875 552.4364013671875 326083.65625 569.433349609375 73012.515625 569.4638671875 7156616.0 569.4985961914062 576475.1875 570.4639892578125 106010.3359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW46 PEPMASS=569.463621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW46 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW46 SCANS=3116 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-003r-8900120000-7f0b14ca40bc76d29ae9 MS2_EXPLAINED_INTENSITY=0.8615 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.273963928222656 760406.6875 65.15902709960938 143678.578125 67.05432891845703 572078.1875 69.06996154785156 596128.25 70.06526184082031 168307.953125 71.08563232421875 305854.21875 75.72827911376953 173385.5625 77.3511734008789 159106.40625 79.24147033691406 146434.203125 81.06989288330078 189757.421875 82.48905944824219 151699.140625 83.06053161621094 215023.328125 83.78016662597656 146122.140625 84.04447174072266 8559534.0 84.04615020751953 249619.90625 84.07743072509766 186010.03125 84.08084106445312 44670528.0 85.0648422241211 172264.890625 90.33403778076172 165307.8125 100.36214447021484 139579.53125 101.07103729248047 1180607.5 101.10749816894531 881939.0625 102.05504608154297 351315.59375 108.59273529052734 154779.84375 111.09185791015625 861850.5625 112.07587432861328 730829.0625 114.70486450195312 164333.359375 126.09480285644531 144896.375 129.10244750976562 32784770.0 130.05007934570312 9186207.0 130.05328369140625 297265.9375 130.08651733398438 202160.921875 138.30645751953125 152344.4375 147.0766143798828 11479790.0 147.1129913330078 367744.71875 176.6831817626953 139830.0 201.9090576171875 159984.625 227.38502502441406 193162.640625 269.6945495605469 190919.953125 275.1712646484375 441961.375 308.53765869140625 158804.1875 312.32659912109375 283219.125 405.38427734375 1289304.0 423.3757019042969 260329.796875 423.39495849609375 10771142.0 423.41363525390625 299468.3125 425.4465026855469 186489.734375 441.4062194824219 163130.421875 533.4431762695312 296791.1875 534.4274291992188 215750.71875 551.4536743164062 564910.6875 552.4371948242188 1105392.125 569.4236450195312 216152.28125 569.4642333984375 15883882.0 569.4979858398438 233549.609375 569.5045166015625 283582.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW47 PEPMASS=572.409365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW47 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW47 SCANS=1596 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-00lr-9345000000-8f0d914beee2b8ab7377 MS2_EXPLAINED_INTENSITY=0.9786 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070785522461 15409.96484375 62.093345642089844 3403.03369140625 67.05435180664062 6893.40625 69.0699234008789 9314.5087890625 71.08555603027344 16863.4609375 74.06005096435547 10264.029296875 81.00328826904297 3614.46923828125 81.06991577148438 13109.8740234375 83.06044006347656 416394.15625 83.08555603027344 9317.7646484375 84.04444885253906 658892.8125 84.05241394042969 4583.97119140625 84.08085632324219 40994.7578125 85.02843475341797 17001.87109375 85.10126495361328 7880.04931640625 85.3493423461914 3413.92431640625 88.07574462890625 33041.97265625 89.05976104736328 9758.9453125 95.08561706542969 16672.470703125 97.10136413574219 4626.10302734375 99.6282958984375 3263.51953125 101.06900787353516 6751.83056640625 101.07106018066406 101680.4453125 102.05503845214844 13666.923828125 102.0914077758789 9659.0693359375 104.05292510986328 34361.5703125 105.0699691772461 6739.12158203125 109.1013412475586 11747.9619140625 116.10702514648438 6776.05615234375 122.0601577758789 7400.00048828125 123.11698913574219 3461.692138671875 127.083984375 3868.0654296875 129.06613159179688 29255.41796875 129.10247802734375 24453.189453125 130.05006408691406 94197.8984375 133.03192138671875 29161.986328125 150.0583953857422 49845.2734375 166.0969696044922 4396.78662109375 167.0817108154297 33962.91796875 177.5323486328125 3694.694091796875 184.5182342529297 3943.20751953125 204.63160705566406 3609.549560546875 213.0872039794922 29833.474609375 213.2517852783203 3665.10107421875 243.08033752441406 7603.85595703125 244.48777770996094 3447.226318359375 256.26385498046875 447491.625 256.27325439453125 7409.5537109375 257.26763916015625 8336.3427734375 260.1066589355469 29842.09375 261.0907897949219 38675.28125 294.2794494628906 12057.083984375 297.2903747558594 5311.4453125 322.2744140625 17558.83203125 339.301025390625 62423.17578125 349.50799560546875 3230.27294921875 365.85699462890625 3636.97119140625 367.29583740234375 614508.625 367.3323974609375 9271.390625 368.2992858886719 11323.306640625 392.07281494140625 3512.42919921875 446.7837829589844 4602.75830078125 468.34344482421875 14614.40234375 516.3470458984375 5822.0771484375 516.3838500976562 7141.45751953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW48 PEPMASS=572.409241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW48 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW48 SCANS=3249 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-001i-9403200000-5c01c824d9876866c02b MS2_EXPLAINED_INTENSITY=0.9236 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010738372802734 202802.984375 61.19646072387695 14889.6416015625 63.60622787475586 32210.9375 63.9540901184082 15063.111328125 64.01683044433594 15637.4755859375 64.05023193359375 14589.4794921875 67.0543212890625 110824.1875 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19191.78125 130.05003356933594 1217988.75 130.0863494873047 15812.044921875 130.0994415283203 59786.49609375 130.10577392578125 522734.21875 130.1088409423828 37151.9140625 131.1065673828125 72497.3359375 131.1092987060547 36348.5546875 132.75045776367188 14101.0224609375 133.03195190429688 396590.25 134.6352996826172 15941.486328125 137.13241577148438 21948.677734375 138.97467041015625 16286.640625 147.04734802246094 16946.814453125 147.11289978027344 25579.560546875 148.0605926513672 24968.5390625 150.05848693847656 540274.1875 153.7139434814453 17979.3125 154.00904846191406 15974.208984375 166.0975799560547 19907.01171875 166.7377166748047 14791.6787109375 167.08164978027344 426808.34375 184.1083526611328 19393.453125 195.07672119140625 24478.955078125 204.06040954589844 15058.0732421875 211.0794677734375 14781.1376953125 213.0872039794922 247803.015625 214.1007537841797 22509.828125 215.08499145507812 43838.93359375 223.5780487060547 15500.56640625 227.38633728027344 18110.2421875 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572.4534912109375 809618.875 572.4886474609375 28062.455078125 572.4928588867188 17147.169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW49 PEPMASS=588.437355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32(39)36-29(25-26-31(35)38)33(40)37-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H2,35,38)(H,36,39)(H,37,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=VWBQGPYKADBGPB-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW49 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW49 SCANS=4163 ADDUCT=[M+H]+ EXACTMASS=587.42982 FORMULA=C34H57N3O5 SPLASH=splash10-008a-2900000000-3d11863ddeb2113f0dfe MS2_EXPLAINED_INTENSITY=0.9625 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.48176574707031 29049.986328125 70.44129180908203 28055.84765625 71.08554077148438 30522.107421875 72.19879913330078 25323.654296875 75.7813491821289 24728.751953125 77.0386734008789 26794.7265625 77.76641082763672 24537.18359375 81.9203872680664 23259.82421875 83.06045532226562 88738.0078125 84.04443359375 4638009.5 84.0808334350586 868054.5625 84.08245849609375 38517.16015625 84.18724060058594 23177.984375 85.02845001220703 32294.865234375 85.88652038574219 23219.140625 90.72097778320312 21932.048828125 91.05430603027344 41700.64453125 91.60193634033203 22835.572265625 93.06996154785156 160087.4375 95.04917907714844 29787.224609375 95.05101013183594 23859.62890625 95.08560943603516 47180.65625 101.07105255126953 550665.875 102.05509948730469 131289.15625 103.05435180664062 578137.5625 119.07307434082031 31326.412109375 120.07524871826172 37014.82421875 120.07614135742188 52826.3046875 120.08091735839844 7839715.5 120.08658599853516 29114.513671875 121.08430480957031 29522.2890625 123.14861297607422 24614.990234375 123.21925354003906 25186.982421875 129.10243225097656 534530.4375 130.05001831054688 4718286.0 130.0863037109375 59538.234375 131.04910278320312 26579.240234375 132.22412109375 24554.0859375 147.07652282714844 7452567.0 147.1128692626953 69749.984375 165.10223388671875 31937.345703125 178.94863891601562 24672.7890625 183.04861450195312 24530.083984375 184.12733459472656 23827.203125 191.32191467285156 25579.095703125 204.7991943359375 24875.5703125 253.3184051513672 29376.2109375 276.13433837890625 45492.06640625 277.1182861328125 33641.28515625 294.14501953125 105789.2421875 296.0967102050781 25509.73046875 312.3264465332031 98178.3671875 319.8389587402344 27417.12890625 336.4792785644531 25722.94921875 387.746826171875 24412.599609375 414.3734130859375 196591.71875 423.35784912109375 84520.0234375 423.395263671875 203285.671875 442.3685302734375 171068.734375 525.4817504882812 29916.31640625 587.2383422851562 26444.927734375 588.4743041992188 369562.5 592.0593872070312 25537.294921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4A PEPMASS=564.398233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Thr (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H55N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)31-24(21-22-25(30)34)28(36)32-27(23(2)33)29(37)38/h23-24,27,33H,3-22H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XKQRQHOKYIPQCC-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4A SCANS=3568 ADDUCT=[M+Na]+ EXACTMASS=541.40909 FORMULA=C29H55N3O6 SPLASH=splash10-03di-0200090000-2ef4f1199e539283e493 MS2_EXPLAINED_INTENSITY=0.2287 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.46066665649414 5102.31884765625 62.71110916137695 97436.8046875 63.15232467651367 4986.3134765625 71.14525604248047 4994.0390625 73.21305847167969 4281.8017578125 76.57929229736328 4940.50341796875 83.06041717529297 17507.15234375 84.04447937011719 7903.07470703125 84.08084869384766 5827.72802734375 87.61143493652344 4777.0224609375 90.04792022705078 4766.26904296875 92.66011810302734 4431.67236328125 93.04481506347656 6756.376953125 95.06037139892578 7263.712890625 95.20516967773438 4561.33544921875 98.19664764404297 4850.62939453125 107.04923248291016 5471.18994140625 110.07141876220703 154577.8125 110.37130737304688 4809.17236328125 115.78094482421875 4440.99658203125 116.5142822265625 4474.759765625 117.43989562988281 6381.5380859375 117.87299346923828 4611.83447265625 121.63555908203125 4225.033203125 123.05306243896484 75870.8828125 124.03706359863281 34739.75 126.43614196777344 4928.08837890625 142.0475616455078 6413.09228515625 144.13917541503906 4536.75146484375 148.63694763183594 4275.27099609375 151.0479278564453 85308.9921875 151.0631866455078 5574.759765625 152.03195190429688 46681.78125 156.0769500732422 33391.96484375 162.70306396484375 4613.76171875 166.8261260986328 4925.923828125 169.05859375 47027.24609375 171.47300720214844 4875.61669921875 179.04275512695312 4667.92236328125 180.0270233154297 5304.75830078125 190.06149291992188 8087.6376953125 192.02700805664062 13390.2880859375 208.10581970214844 14243.5146484375 209.05340576171875 11084.70703125 213.37509155273438 4921.45263671875 235.06907653808594 4791.26904296875 238.32403564453125 4936.91259765625 242.11770629882812 6865.4375 252.09573364257812 110034.0 306.7282409667969 4875.009765625 373.8201904296875 4905.94287109375 390.33447265625 6591.00537109375 404.36456298828125 12543.5947265625 418.32952880859375 6927.01171875 429.04827880859375 4617.8212890625 430.96002197265625 4677.51318359375 432.3587646484375 13082.8369140625 437.4353942871094 4973.45556640625 459.4642639160156 4388.36181640625 464.7234191894531 4162.81591796875 539.5885620117188 4524.62890625 546.3873291015625 28453.25 547.3724365234375 23136.494140625 564.3984985351562 2483173.75 564.4320678710938 29037.162109375 564.4425659179688 13029.443359375 565.4013061523438 37276.1796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4B PEPMASS=604.432312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)36-29(24-25-31(35)39)33(41)37-30(34(42)43)26-27-20-22-28(38)23-21-27/h20-23,29-30,38H,2-19,24-26H2,1H3,(H2,35,39)(H,36,40)(H,37,41)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=CTFONTPIRZQEFT-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4B SCANS=3503 ADDUCT=[M+H]+ EXACTMASS=603.42474 FORMULA=C34H57N3O6 SPLASH=splash10-001s-3900000000-c22329cf2f7baaa7a414 MS2_EXPLAINED_INTENSITY=0.9774 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.60111999511719 15309.74609375 65.03877258300781 20094.103515625 66.68639373779297 13118.8720703125 67.05427551269531 26032.916015625 68.06573486328125 15623.833984375 71.08560943603516 31770.7265625 80.70079040527344 14757.1953125 81.06986999511719 17106.671875 83.99517059326172 17626.66015625 84.0444564819336 2829371.75 84.08084869384766 472465.03125 85.02848815917969 38035.41796875 85.04771423339844 17349.650390625 91.05431365966797 1333835.25 94.06519317626953 17893.474609375 101.07107543945312 297721.875 102.05514526367188 82118.53125 105.19264221191406 13829.35546875 107.04934692382812 74081.1171875 109.06494903564453 34332.453125 118.06531524658203 63394.58984375 119.04933166503906 746674.3125 119.45547485351562 13299.5888671875 124.63787078857422 18288.2109375 129.1024932861328 212521.671875 130.050048828125 3131572.5 130.0864715576172 20743.412109375 131.05323791503906 15732.1376953125 136.0758819580078 3325420.0 137.07952880859375 16216.623046875 147.04421997070312 46926.48046875 147.07656860351562 3803743.75 147.4324188232422 13036.0830078125 147.51287841796875 14377.51953125 148.07994079589844 22591.25390625 160.2319793701172 15533.6328125 175.59375 15258.0810546875 182.5106658935547 15002.9384765625 187.39498901367188 14113.5478515625 208.25311279296875 14628.5595703125 234.72845458984375 12900.7080078125 240.46083068847656 14821.8203125 262.689697265625 14270.5224609375 310.14007568359375 46271.57421875 350.34075927734375 15074.5673828125 351.3451232910156 19056.685546875 423.3953857421875 60848.5 430.36834716796875 142169.3125 458.3642272949219 72415.625 498.4270324707031 40085.3046875 515.3372802734375 16015.275390625 529.3854370117188 19309.451171875 530.386962890625 162201.03125 604.4676513671875 75170.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4C PEPMASS=507.390433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4C SCANS=3546 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-0bt9-1900030000-81301faec06131fd27c2 MS2_EXPLAINED_INTENSITY=0.7466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 116914.03125 56.17033386230469 97184.984375 56.376888275146484 1200285.875 57.06993103027344 546541.0625 62.04754638671875 89885.21875 65.82350158691406 91468.9296875 66.74604797363281 97422.0625 67.05430603027344 146566.8125 67.5269775390625 109503.8046875 68.0495376586914 221856.46875 69.0699691772461 136097.875 71.08560943603516 371466.34375 72.99209594726562 105038.6953125 81.04483795166016 233624.640625 81.0699462890625 114125.671875 81.19023132324219 94735.921875 82.05270385742188 392763.15625 83.06044006347656 3102667.25 85.1011962890625 284114.5625 93.0447998046875 2358538.5 94.05266571044922 178421.8125 95.06047058105469 3231172.0 95.08558654785156 260720.828125 95.5570068359375 113694.65625 110.0648422241211 118580.5234375 110.06697082519531 112264.7265625 110.07136535644531 38498292.0 110.07594299316406 156535.40625 111.0553970336914 161858.5 112.08720397949219 208528.171875 122.07145690917969 3018690.0 134.01283264160156 93379.1640625 134.07138061523438 196637.125 138.06646728515625 193462.71875 139.05029296875 135574.796875 144.0221710205078 95921.4765625 147.3184356689453 87868.5546875 150.0664520263672 629518.3125 154.2063446044922 105269.703125 156.07687377929688 23094432.0 166.06124877929688 350754.15625 167.09292602539062 2029935.75 178.06118774414062 1292254.375 187.11724853515625 83673.3046875 194.1779327392578 97188.734375 195.08787536621094 1956704.25 211.2635955810547 75617.375 213.0984649658203 2826041.75 239.8838348388672 100242.515625 245.4459686279297 103967.28125 273.6971130371094 98409.28125 287.185546875 102345.3828125 351.3375244140625 366652.40625 351.3601989746094 103721.1484375 360.7261047363281 102970.703125 371.86639404296875 88862.0234375 404.3634033203125 557422.5625 432.3584289550781 895994.8125 445.3904113769531 369333.6875 446.8533630371094 91278.7109375 489.3801574707031 1551226.125 507.34130859375 238124.640625 507.39080810546875 27279010.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4D PEPMASS=507.390411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4D SCANS=2506 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-08fr-2902010000-c0964a3a5a83b44a5ab5 MS2_EXPLAINED_INTENSITY=0.8702 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 43031.48828125 56.37687301635742 56527.16015625 57.06991195678711 26076.36328125 60.34659194946289 8082.50927734375 65.15042877197266 8312.4140625 67.0542221069336 15554.7802734375 68.04949951171875 27804.71484375 69.06989288330078 25062.287109375 71.08545684814453 13115.71875 80.29801940917969 8187.013671875 81.04471588134766 45815.49609375 82.05260467529297 26311.1875 82.94157409667969 9444.1064453125 83.06041717529297 578183.3125 85.10113525390625 13310.5791015625 86.09647369384766 376162.34375 86.09799194335938 5330.00439453125 87.9747085571289 8940.384765625 88.81088256835938 8028.95263671875 93.04478454589844 431888.53125 95.05851745605469 16356.939453125 95.06044006347656 307119.625 98.0309066772461 9094.61328125 103.21803283691406 8848.22265625 105.06989288330078 34677.16796875 110.06468200683594 12771.658203125 110.07124328613281 5205024.5 110.07634735107422 14577.8369140625 110.07923126220703 7713.38671875 110.08016204833984 6622.84130859375 111.05529022216797 22610.66015625 113.0135498046875 7543.46630859375 121.0396957397461 15303.2236328125 124.08204650878906 8673.021484375 138.06642150878906 11882.146484375 143.6193389892578 8287.525390625 155.3214111328125 9034.822265625 156.0768585205078 1350775.5 178.13388061523438 34478.25390625 202.35877990722656 8828.08203125 206.12875366210938 12174.892578125 223.15536499023438 34388.3046875 225.22116088867188 7818.2490234375 234.1236572265625 10570.236328125 251.150146484375 30713.173828125 261.2657775878906 7592.24951171875 267.06195068359375 8046.24609375 269.16082763671875 109951.4140625 324.0968933105469 9271.671875 332.30633544921875 12390.7685546875 348.28118896484375 11185.490234375 348.3011474609375 530177.3125 376.29608154296875 963479.3125 382.3651123046875 7420.52294921875 390.7972717285156 7892.41943359375 394.3061828613281 38344.078125 484.7906799316406 8058.1572265625 489.38006591796875 108150.859375 504.5250549316406 9595.734375 507.3621520996094 27447.265625 507.3907775878906 1254635.125 508.39520263671875 10101.828125 516.7266235351562 9002.3271484375 524.8777465820312 8520.46484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4E PEPMASS=507.390491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4E SCANS=3497 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2900220000-f1890fb2fc465465209e MS2_EXPLAINED_INTENSITY=0.8302 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.37567138671875 69332.90625 56.04954147338867 147679.578125 56.37690734863281 336280.09375 57.069984436035156 80092.5234375 59.30088806152344 63237.60546875 66.32865905761719 53778.23828125 68.0495834350586 153638.265625 69.31124114990234 62778.7109375 71.0855484008789 100510.5703125 73.45734405517578 47520.88671875 79.0688247680664 53981.6484375 80.79444885253906 48114.8828125 81.04479217529297 224254.0 83.0604476928711 2485587.0 86.3440933227539 45971.33984375 88.30815124511719 43520.80859375 88.30989074707031 46060.16015625 93.0448226928711 1930434.5 94.39710235595703 45058.33984375 95.06045532226562 1135221.125 95.08558654785156 64371.87109375 110.06617736816406 90318.46875 110.07134246826172 25113762.0 110.0763931274414 78894.3203125 110.077880859375 60251.55078125 111.05535888671875 109772.2109375 114.63956451416016 44478.6953125 121.03985595703125 121161.6640625 124.41494750976562 53306.12109375 137.2467041015625 46988.03515625 138.06640625 121315.1328125 139.2915802001953 49474.578125 146.2022705078125 46271.953125 148.93211364746094 54346.20703125 156.07684326171875 106587.1796875 166.8799591064453 50666.4296875 167.0927734375 72661.0390625 178.06094360351562 58033.59375 195.0877227783203 280579.5 196.9129180908203 52607.6953125 203.7208709716797 49266.3671875 213.09841918945312 1367607.875 270.6136779785156 59060.7578125 291.3414001464844 59677.38671875 346.2610168457031 50488.96484375 361.2177429199219 53772.171875 388.3690490722656 136208.84375 404.36383056640625 3206213.0 409.34307861328125 84014.7265625 432.35882568359375 4424193.5 489.3804016113281 986790.625 503.31829833984375 52495.91796875 506.9357604980469 54015.6171875 507.1561584472656 49967.671875 507.390869140625 6774427.0 508.3948669433594 73861.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4F PEPMASS=529.372559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4F SCANS=2509 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-5601090000-e289b31e37731d8bf60e MS2_EXPLAINED_INTENSITY=0.5191 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.819305419921875 14806.2978515625 64.98561096191406 3421.17822265625 65.5346450805664 2746.73388671875 67.4528579711914 2704.031005859375 68.05194091796875 3219.0087890625 68.0714111328125 3042.733642578125 68.23443603515625 2587.130859375 68.80379486083984 3181.782470703125 69.07002258300781 2744.7607421875 70.06523895263672 3262.86083984375 71.08557891845703 5553.8525390625 71.3611831665039 2631.948974609375 72.08079528808594 23041.486328125 74.50284576416016 2503.57568359375 78.28360748291016 3810.773681640625 79.05422973632812 6121.95751953125 79.8353042602539 3048.02001953125 79.98792266845703 3147.3525390625 83.06041717529297 13981.3095703125 84.04441833496094 40102.21484375 84.08080291748047 26415.7578125 87.04414367675781 3564.249755859375 87.05532836914062 5293.50244140625 89.05973815917969 20242.150390625 91.32963562011719 2854.30859375 95.049072265625 3178.83935546875 101.07106018066406 2969.669921875 103.05432891845703 4666.8857421875 105.06996154785156 95494.9296875 110.07130432128906 8058.9296875 115.08660888671875 2874.977294921875 125.92676544189453 3299.358642578125 129.1024169921875 7309.818359375 130.05003356933594 20958.123046875 130.43763732910156 3323.741455078125 132.0534210205078 5912.49755859375 133.03741455078125 4623.87451171875 133.08599853515625 8928.7802734375 135.3795928955078 3135.902099609375 143.95721435546875 3428.3515625 144.85804748535156 3010.306396484375 147.07655334472656 39668.09765625 150.13197326660156 2805.177734375 160.04820251464844 4489.06201171875 177.1124267578125 4241.90576171875 178.05880737304688 25245.70703125 237.5076446533203 2724.415283203125 247.74249267578125 3465.818115234375 251.14312744140625 2702.819580078125 256.2638244628906 11994.75 256.69140625 2699.3349609375 269.1918029785156 3030.56787109375 338.4566345214844 2891.444091796875 367.2951965332031 26164.232421875 373.21624755859375 3907.4833984375 381.59222412109375 3001.6240234375 392.3135070800781 8842.7080078125 398.2782287597656 14323.1181640625 416.287841796875 8987.716796875 427.2743835449219 3082.115234375 437.6005554199219 2967.104736328125 440.60467529296875 3340.44091796875 503.12518310546875 2814.6884765625 529.2782592773438 3550.40234375 529.3726196289062 318452.90625 529.4088134765625 12203.251953125 529.4404296875 3185.13037109375 533.3270263671875 3228.886962890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4G PEPMASS=501.372009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4G SCANS=1886 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-4910000000-d4c70514dd9f1f2c50f6 MS2_EXPLAINED_INTENSITY=0.9306 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.92997360229492 2625.232666015625 55.054237365722656 4082.87060546875 55.882869720458984 2851.610107421875 56.049530029296875 73495.2109375 57.069942474365234 33918.46875 59.269588470458984 2640.178955078125 59.35881423950195 2846.015625 60.59373092651367 3147.77587890625 60.84879684448242 2983.585205078125 61.010711669921875 55212.66796875 61.994140625 2935.037841796875 62.733848571777344 3152.320068359375 63.87464141845703 2478.65234375 64.53832244873047 3141.548828125 67.05429077148438 7518.62255859375 68.04952239990234 8720.35546875 69.0699234008789 6892.43896484375 70.02877044677734 5254.5478515625 71.08558654785156 28707.30859375 73.69679260253906 2586.998291015625 74.02371215820312 3987.236083984375 74.06010437011719 8263.623046875 81.0699234008789 10342.3720703125 82.97178649902344 2940.57373046875 83.08555603027344 9368.783203125 84.04444122314453 63298.6875 84.08086395263672 7100.45947265625 85.02848815917969 4095.222412109375 85.1012191772461 13741.1591796875 87.02633666992188 7068.99853515625 87.05535125732422 5137.62158203125 88.03939819335938 50360.73828125 90.80018615722656 2910.046142578125 92.6684799194336 2738.672607421875 94.35256958007812 2830.437744140625 95.08560180664062 18131.9609375 96.0444564819336 3236.84716796875 97.10115814208984 3158.610107421875 97.86210632324219 3266.943115234375 100.90137481689453 2946.824462890625 102.05508422851562 68673.7265625 102.67391967773438 2909.28662109375 104.05294799804688 142783.75 105.06969451904297 3155.208740234375 105.88346862792969 2569.81298828125 107.46378326416016 2577.93603515625 109.10125732421875 6202.3486328125 109.60215759277344 2844.636962890625 109.88383483886719 3148.298095703125 112.24906158447266 2613.19091796875 113.07108306884766 51273.234375 113.17351531982422 2596.63232421875 114.57733917236328 2532.76611328125 123.1171646118164 3803.421142578125 129.1024169921875 9326.693359375 130.05003356933594 17022.578125 133.03195190429688 96318.078125 136.03945922851562 6662.998046875 147.08062744140625 10148.869140625 148.0605926513672 51138.05859375 150.0584716796875 409034.21875 150.53054809570312 3359.43212890625 154.7921142578125 3442.480224609375 159.07664489746094 21247.994140625 161.0745086669922 9042.1240234375 171.10194396972656 3442.80615234375 177.44752502441406 3479.7705078125 184.24595642089844 2771.298583984375 185.62420654296875 2799.21875 189.0691680908203 4861.3408203125 198.98312377929688 3243.514404296875 199.4445037841797 3041.24755859375 206.27371215820312 2962.498046875 207.07997131347656 30734.052734375 221.95333862304688 3327.233642578125 221.96029663085938 3668.716064453125 229.22769165039062 3020.5498046875 239.23727416992188 6279.86279296875 239.65333557128906 2914.89697265625 245.0760955810547 3134.9130859375 263.087646484375 3109.89990234375 267.2809143066406 3349.025634765625 268.26385498046875 14324.2998046875 285.01239013671875 2822.82177734375 296.2586364746094 55502.48828125 297.6825256347656 3553.968994140625 354.2650146484375 6648.06494140625 368.27984619140625 9527.7021484375 397.3062438964844 10415.9013671875 424.2528381347656 3214.345458984375 445.3099060058594 14941.1611328125 501.34918212890625 3810.9833984375 501.38385009765625 3096.2880859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4H PEPMASS=501.372131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4H SCANS=3648 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-3900000000-0a2755343ddb7fb46094 MS2_EXPLAINED_INTENSITY=0.9266 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426788330078 58495.53125 56.0495491027832 2341679.75 57.05290985107422 224146.15625 57.06996154785156 675605.25 58.07326126098633 68282.375 60.04447555541992 204975.703125 61.01072311401367 1639636.25 62.01408767700195 70310.3828125 66.80303955078125 49237.265625 67.05429077148438 177655.53125 67.05965423583984 35729.88671875 68.0495376586914 100342.0390625 69.0699691772461 149053.609375 71.08561706542969 483881.1875 74.02369689941406 131973.765625 74.06011199951172 292517.5 77.50230407714844 35052.578125 81.0699691772461 298103.28125 81.43827056884766 37072.96875 82.67240142822266 44006.890625 83.08557891845703 171577.484375 84.04443359375 140744.890625 84.18391418457031 40329.8984375 85.02843475341797 73787.046875 85.1012191772461 151538.40625 87.02638244628906 334396.0625 94.34721374511719 42511.8203125 95.08560943603516 393860.25 95.78116607666016 44914.85546875 96.08900451660156 65878.359375 97.1012954711914 107146.390625 99.9460220336914 39715.9140625 101.05123138427734 44086.2109375 101.91160583496094 46897.56640625 102.05511474609375 713186.0 104.05299377441406 4519809.0 104.05564880371094 83980.1640625 104.05619049072266 50804.71875 105.05239868164062 66378.46875 105.05635070800781 450681.5 107.22787475585938 42716.765625 109.1013412475586 123103.5625 111.11702728271484 72828.7109375 113.07109832763672 657854.375 113.55020141601562 40596.78515625 120.06559753417969 83706.921875 123.11698913574219 48365.5 125.0709457397461 50278.35546875 133.03196716308594 2605687.5 134.0321044921875 67655.46875 134.0353546142578 315479.0 150.05850219726562 8036490.5 151.0579833984375 98462.6875 151.06178283691406 776313.8125 159.0765380859375 209061.859375 161.07443237304688 201979.328125 171.07667541503906 321677.25 186.11859130859375 36904.97265625 189.06910705566406 40443.83203125 207.0801239013672 332119.15625 218.339111328125 35575.953125 231.53915405273438 40510.6640625 244.61988830566406 39395.890625 279.84844970703125 39212.63671875 295.29974365234375 156493.203125 298.78076171875 42173.0625 311.86236572265625 42697.58984375 324.3268737792969 193003.953125 336.3265075683594 124841.6484375 351.345458984375 85070.640625 352.3209228515625 376239.125 388.69940185546875 44011.5078125 396.34765625 208209.78125 397.3509521484375 900349.625 397.3664245605469 75999.84375 399.34820556640625 78204.5390625 411.0351257324219 41618.9453125 427.34393310546875 76179.5859375 444.3512268066406 118457.8984375 445.3545227050781 778510.75 449.030029296875 38682.51953125 465.3698425292969 222738.53125 483.3794860839844 752355.75 484.9518127441406 44220.12890625 486.46942138671875 44160.72265625 494.6891784667969 38885.90234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4I PEPMASS=517.400232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4I SCANS=4373 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-0900000000-95a7375bd93b7242c3d6 MS2_EXPLAINED_INTENSITY=0.9656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991958618164 33264.85546875 58.042640686035156 9472.943359375 60.29638671875 10237.3125 66.46089172363281 9586.009765625 67.05428314208984 19346.341796875 69.06998443603516 10525.1669921875 71.08560943603516 29985.34765625 73.20252227783203 9234.7060546875 74.06009674072266 16835.271484375 76.80486297607422 9231.7958984375 76.80644989013672 9038.126953125 80.11073303222656 9763.8720703125 81.0699462890625 26815.212890625 83.18927764892578 10230.548828125 85.10125732421875 24011.013671875 90.41459655761719 11197.912109375 91.0543212890625 69063.640625 93.0699691772461 184457.46875 95.04920959472656 15655.287109375 95.0855712890625 26101.125 102.50745391845703 9584.5498046875 103.05436706542969 516353.96875 112.63987731933594 9975.5849609375 114.69550323486328 10528.279296875 118.06534576416016 23307.609375 120.04618835449219 14698.03515625 120.08074951171875 8939164.0 120.08643341064453 37462.8359375 120.08805847167969 24298.05859375 121.084228515625 63934.73046875 132.08084106445312 15263.0087890625 137.49563598632812 11037.6318359375 148.0758056640625 12646.888671875 166.08624267578125 50690.484375 185.57974243164062 10155.1923828125 185.83779907226562 9811.630859375 191.6157684326172 10338.703125 206.41253662109375 9200.896484375 223.1078643798828 91942.8828125 225.93212890625 12459.744140625 233.4770050048828 11140.81640625 296.9150390625 10210.802734375 406.82843017578125 10239.34375 414.3733825683594 280511.875 442.3682556152344 247517.8125 517.3970336914062 25459.43359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4J PEPMASS=517.400452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4J SCANS=4282 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00xr-1900000000-876388cb1ea9f6a0f0eb MS2_EXPLAINED_INTENSITY=0.96 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 40589.87890625 55.56374740600586 13096.896484375 56.049495697021484 13345.521484375 56.1498908996582 14355.953125 57.06992721557617 232021.015625 59.777069091796875 13571.271484375 60.99323654174805 15481.96484375 61.480621337890625 16154.166015625 65.89351654052734 16876.6953125 67.05427551269531 126545.2890625 69.0699462890625 38075.78515625 69.32676696777344 13772.6162109375 71.08560180664062 226752.5625 71.6045913696289 13702.396484375 79.05426788330078 51046.67578125 80.17459106445312 16156.2529296875 80.39811706542969 14771.2373046875 81.06993865966797 142466.984375 83.08550262451172 66699.125 84.985595703125 14449.87109375 85.10124969482422 73154.140625 89.92107391357422 13444.451171875 91.05433654785156 43790.8125 93.0699462890625 112945.6953125 95.04928588867188 13933.3251953125 95.08560180664062 204325.03125 97.10127258300781 48524.16796875 103.05435943603516 426205.6875 103.44172668457031 15264.2021484375 107.0492172241211 118361.140625 109.1013412475586 77301.3671875 115.11741638183594 13758.3427734375 118.06492614746094 16778.39453125 120.07350158691406 17356.8671875 120.075439453125 16064.3271484375 120.08089447021484 6359679.0 120.08592224121094 24655.900390625 120.0866470336914 19237.16796875 121.08425903320312 33666.5 123.11695861816406 42255.25 125.98136901855469 14626.583984375 126.44686126708984 14414.8662109375 130.0652313232422 29285.47265625 131.0493621826172 153898.25 132.08087158203125 32538.23828125 138.4896240234375 15826.763671875 138.93148803710938 14853.046875 149.05979919433594 65247.78125 165.58050537109375 14228.15234375 166.08636474609375 4020552.75 167.08985900878906 34276.90625 173.59457397460938 13130.0791015625 176.50509643554688 13411.7939453125 177.1024169921875 274805.90625 181.1703643798828 15383.4716796875 204.9400177001953 15498.57421875 205.0971221923828 22500.47265625 223.10791015625 338542.6875 226.24392700195312 14324.0927734375 270.0366516113281 15322.9208984375 277.2890319824219 22430.4765625 283.73004150390625 14438.384765625 285.5567626953125 16479.43359375 287.2072448730469 14223.8759765625 295.2997131347656 120187.0234375 324.32647705078125 272681.28125 341.85980224609375 15784.5244140625 344.6706237792969 14999.6162109375 352.32122802734375 412002.53125 467.0022277832031 14473.6162109375 496.3744812011719 13375.3671875 499.3898010253906 15980.080078125 517.398681640625 24980.2109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4K PEPMASS=484.410856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Pro (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h24H,2-23H2,1H3,(H,28,30)(H,32,33)/t24-/m0/s1 INCHIAUX=XSUUCJLWVCQNIW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4K SCANS=2156 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-001i-9602200000-fd0d386f5f349ed475f7 MS2_EXPLAINED_INTENSITY=0.8407 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.82358932495117 75556.1953125 54.550086975097656 9495.6796875 55.05428695678711 126503.8125 56.04953384399414 69988.9921875 56.465904235839844 8866.830078125 57.05734634399414 11858.5869140625 57.0699348449707 68752.796875 58.590694427490234 7806.712890625 59.51689910888672 8340.845703125 59.544315338134766 8871.0263671875 63.262001037597656 7820.7109375 65.77941131591797 9319.5146484375 66.04556274414062 9012.9951171875 66.14167785644531 9596.57421875 67.05424499511719 45788.5390625 69.06996154785156 43048.5625 69.26744842529297 10861.603515625 70.065185546875 26418.916015625 71.0855941772461 35530.78515625 72.07896423339844 11342.73046875 72.08081817626953 1286739.25 80.1039810180664 7618.6396484375 81.06996154785156 26000.228515625 82.06520080566406 11636.6318359375 84.07780456542969 14950.392578125 84.0807876586914 3491759.5 85.06484985351562 17930.3203125 85.10116577148438 20950.486328125 88.36312866210938 10708.13671875 89.05982208251953 24129.0 95.08565521240234 18495.76953125 101.107421875 60209.546875 102.09143829345703 9750.732421875 111.09178161621094 37686.56640625 111.91989135742188 8915.873046875 112.07577514648438 53358.55078125 118.08625793457031 9830.5888671875 120.1137466430664 9235.2626953125 120.63157653808594 9270.34765625 124.46394348144531 9798.5673828125 127.08733367919922 8563.2734375 129.10235595703125 2639117.5 129.1085205078125 9837.6337890625 130.08641052246094 391890.375 130.10569763183594 13523.685546875 133.0862274169922 8685.6318359375 138.1278839111328 9181.3310546875 142.84933471679688 11437.650390625 147.1129150390625 660719.0 147.11688232421875 14504.5625 177.1122589111328 14101.478515625 183.14938354492188 25717.033203125 214.79318237304688 8626.759765625 228.17112731933594 8989.63671875 229.15480041503906 11407.1181640625 233.9163055419922 9741.8193359375 238.2531280517578 13294.73828125 246.1814727783203 59631.6875 259.02557373046875 10634.7724609375 272.7346496582031 8828.54296875 310.3106994628906 80426.75 322.310302734375 15726.8125 327.2024230957031 8855.3291015625 338.30572509765625 41590.9921875 349.2309875488281 9115.7021484375 349.3216857910156 130316.984375 354.8202209472656 8835.75390625 367.3320617675781 888734.3125 385.34307861328125 119388.0625 438.4055480957031 13303.603515625 466.40093994140625 49363.98828125 467.3843994140625 26011.4140625 484.4111022949219 1698797.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4L PEPMASS=457.363822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4L SCANS=3768 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-03dr-9501200000-64c5ddf8e52dca50e019 MS2_EXPLAINED_INTENSITY=0.9664 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.854427337646484 9521.1796875 55.05430603027344 22880.841796875 56.515689849853516 11167.3623046875 57.0699462890625 205932.5625 58.56822204589844 12023.791015625 60.044464111328125 1469072.625 60.75392150878906 11892.2041015625 64.5152816772461 9117.8125 66.28436279296875 9638.0947265625 67.05429077148438 70415.8984375 68.83836364746094 9407.8046875 69.04476928710938 13491.7265625 69.0699691772461 27910.65234375 70.02880859375 121953.1640625 70.3415756225586 8502.8271484375 71.0855712890625 150835.359375 73.31221008300781 8951.421875 75.90650939941406 8643.6572265625 76.03936767578125 27889.171875 76.14562225341797 8524.908203125 81.06993865966797 92531.5859375 81.56967163085938 10142.1357421875 82.44800567626953 9699.7265625 83.08558654785156 31448.57421875 84.04448699951172 12796.216796875 84.07196807861328 11076.8916015625 84.08088684082031 11181.451171875 85.10124969482422 67002.6796875 85.60623931884766 9134.759765625 88.03936767578125 87272.6171875 91.05433654785156 14843.451171875 92.85303497314453 9111.0380859375 95.08561706542969 115965.6484375 97.10123443603516 27537.849609375 98.0966567993164 13887.447265625 99.055419921875 38472.93359375 106.04999542236328 393616.03125 109.10135650634766 45197.8203125 116.03439331054688 391991.25 116.03702545166016 17564.2890625 117.06599426269531 14492.826171875 123.1170883178711 17714.322265625 129.042236328125 11560.7998046875 136.0757598876953 42963.015625 145.06092834472656 701275.0625 163.0714569091797 117169.171875 182.09866333007812 8411.912109375 184.63861083984375 9798.3818359375 207.38613891601562 9883.611328125 218.3389892578125 8854.8515625 232.8944549560547 9482.1640625 277.2895812988281 12205.1201171875 295.29986572265625 74056.484375 313.0013732910156 9098.259765625 324.3263244628906 98549.2578125 336.32635498046875 45154.07421875 352.321044921875 194986.25 354.3370361328125 49178.17578125 364.32080078125 22360.990234375 382.33197021484375 180646.171875 421.3429260253906 26695.744140625 439.3534240722656 749606.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4M PEPMASS=457.363864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4M SCANS=3719 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7101900000-6926c70b3d1212575518 MS2_EXPLAINED_INTENSITY=0.9553 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 23735.697265625 55.84413528442383 6320.9208984375 57.069950103759766 64061.6875 60.04446792602539 701876.125 64.69730377197266 5833.05908203125 65.40202331542969 6040.96533203125 67.05427551269531 31286.646484375 69.06991577148438 29955.9453125 70.0288314819336 18777.029296875 70.06509399414062 10914.494140625 71.06043243408203 14183.85546875 71.08560180664062 36065.71875 74.02366638183594 10245.388671875 76.03935241699219 53433.953125 81.06998443603516 30088.779296875 83.0855712890625 9539.203125 84.080810546875 38947.3515625 84.49923706054688 5618.1484375 85.10118103027344 19051.580078125 88.03935241699219 10307.681640625 91.05428314208984 7225.583984375 95.08562469482422 23915.486328125 95.5420913696289 6052.44287109375 98.09659576416016 35696.82421875 99.05535888671875 19767.416015625 100.03943634033203 39419.49609375 107.82886505126953 5468.68994140625 109.10136413574219 10872.7431640625 117.06600952148438 22990.552734375 118.04988098144531 5333.31591796875 128.03416442871094 8440.625 128.50003051757812 5821.99609375 136.0758514404297 14838.3994140625 140.70358276367188 5995.7197265625 145.06089782714844 35977.34765625 152.5424346923828 5511.7119140625 163.071533203125 68116.8203125 165.43177795410156 5718.3173828125 167.4800262451172 5447.2265625 182.1392059326172 5488.91845703125 193.30776977539062 5180.79345703125 225.6810760498047 5447.9951171875 230.79544067382812 6142.4638671875 231.33245849609375 6156.00048828125 249.8568878173828 5788.8056640625 301.0044250488281 6154.49462890625 308.3315734863281 39848.61328125 335.3406677246094 6262.5849609375 336.3265380859375 140819.90625 343.61968994140625 6188.6220703125 352.32159423828125 49479.83984375 354.337158203125 16306.3935546875 364.321533203125 12217.7431640625 382.33148193359375 33196.99609375 395.9705810546875 5647.78662109375 408.2652893066406 5469.47119140625 409.34228515625 9469.16796875 439.3533935546875 1411268.75 440.3564147949219 30915.8515625 487.0709228515625 5370.7373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4N PEPMASS=533.394875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(35)32-25-30(36)33-28(31(37)38)24-26-20-22-27(34)23-21-26/h20-23,28,34H,2-19,24-25H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t28-/m0/s1 INCHIAUX=IUIOKZFYXYTKLW-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4N SCANS=3781 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-2900010000-ffefc1119b10b223eac8 MS2_EXPLAINED_INTENSITY=0.7619 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991958618164 63114.84765625 59.26753234863281 88987.140625 61.216007232666016 13136.400390625 62.20145034790039 13478.7490234375 67.0542984008789 25865.44140625 68.04955291748047 44085.18359375 71.08560180664062 68242.8203125 72.08055877685547 14579.9296875 73.02843475341797 26028.07421875 81.0447998046875 29322.6953125 82.05259704589844 36093.55078125 83.06045532226562 232298.84375 84.04446411132812 39661.3515625 85.10115814208984 29853.39453125 87.04405212402344 20683.9921875 89.05980682373047 113082.046875 91.05430603027344 1496608.625 91.93901062011719 16657.6640625 93.04483032226562 120180.328125 94.06526947021484 17611.53515625 95.06047821044922 686691.0 95.08565521240234 50424.265625 97.10125732421875 18395.265625 107.04931640625 46991.3828125 108.05581665039062 50209.88671875 109.07615661621094 32977.66015625 110.07144165039062 1532703.875 111.0552749633789 15355.43359375 111.45291137695312 13688.0615234375 118.06541442871094 70665.296875 119.04932403564453 965320.3125 119.0516586303711 10748.576171875 120.0809097290039 15572.830078125 121.06502532958984 24344.958984375 121.07621002197266 20344.896484375 122.07142639160156 18173.16015625 133.08609008789062 50963.671875 133.36366271972656 12694.3251953125 136.0507049560547 167014.84375 136.0758056640625 5796739.5 136.082763671875 23629.328125 136.08677673339844 90548.421875 138.10275268554688 282281.5625 139.30715942382812 14435.6728515625 139.83840942382812 13490.861328125 146.5524139404297 14776.76171875 147.04420471191406 16648.390625 148.0870819091797 48116.1640625 150.1027374267578 31225.45703125 156.076904296875 356989.65625 176.0819549560547 54206.39453125 177.11256408691406 28070.59765625 178.6556396484375 13890.6728515625 180.0652313232422 14968.80078125 182.0562286376953 32714.166015625 182.0927276611328 96313.6484375 193.1083526611328 27558.73828125 194.2460479736328 14226.9541015625 204.07688903808594 40899.21484375 212.77963256835938 12808.32421875 223.2928924560547 13828.8427734375 227.40264892578125 13771.9296875 228.3950958251953 13528.169921875 239.0963897705078 13228.359375 239.1027069091797 67138.515625 239.11439514160156 17074.501953125 245.8465576171875 12454.9794921875 254.72120666503906 14021.6220703125 323.76385498046875 13776.033203125 330.833251953125 14286.3984375 350.3424987792969 80703.8828125 351.33758544921875 53352.83984375 377.3531188964844 22339.41015625 378.33709716796875 29171.1328125 396.3473815917969 238357.890625 430.3683166503906 474866.71875 430.38702392578125 24440.306640625 445.3889465332031 29470.859375 458.3630065917969 155276.125 487.4013366699219 87927.21875 489.3800964355469 158047.984375 508.73663330078125 14294.0390625 515.3955078125 54386.99609375 533.2891845703125 16780.818359375 533.406494140625 1863536.0 534.3865966796875 17651.654296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4O PEPMASS=469.400269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)28-22-25(31)29-26(23(2)3)27(32)33/h23,26H,4-22H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t26-/m0/s1 INCHIAUX=AOBWLNYTIOTHKH-SANMLTNESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4O SCANS=4233 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00xr-9501000000-0ecd4c9676445b3ecf86 MS2_EXPLAINED_INTENSITY=0.9601 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.0514030456543 17820.23828125 50.517822265625 18380.666015625 51.26518630981445 22704.142578125 52.04855728149414 18648.1640625 52.94758987426758 18018.494140625 54.174102783203125 22111.8984375 55.054317474365234 389189.96875 57.057373046875 34728.15625 57.0699577331543 497517.90625 57.8039436340332 17386.03125 58.40567398071289 20842.3203125 59.7107048034668 18240.1484375 65.98841857910156 17683.615234375 67.0543212890625 184645.4375 69.0699691772461 122822.484375 70.06521606445312 42945.52734375 71.08561706542969 428550.09375 72.08084869384766 5704741.5 76.18573760986328 19073.736328125 76.90985107421875 22911.8671875 81.06995391845703 274821.4375 83.08565521240234 100090.09375 85.10128021240234 167908.296875 93.07003021240234 21198.44921875 95.08565521240234 306620.78125 96.08120727539062 19050.5390625 96.83139038085938 22940.884765625 97.10130310058594 139825.578125 100.07573699951172 21450.537109375 107.5185317993164 22994.955078125 109.10131072998047 106699.4921875 111.11698150634766 29018.26171875 118.08645629882812 3396887.75 123.11702728271484 56713.85546875 129.10244750976562 975591.625 129.98855590820312 21992.31640625 133.08590698242188 19723.1171875 137.13267517089844 20641.25 153.9107666015625 21597.755859375 157.097412109375 93520.46875 175.10792541503906 541812.4375 175.11256408691406 33783.75 176.53662109375 17987.015625 177.89598083496094 19596.650390625 180.10093688964844 18470.666015625 200.85813903808594 20132.740234375 221.51443481445312 20085.40234375 227.3877410888672 22638.865234375 244.79847717285156 23709.89453125 247.48463439941406 20898.724609375 276.8763732910156 20558.353515625 277.2895812988281 51207.53515625 278.8932189941406 26183.111328125 295.29998779296875 289812.0625 307.652587890625 17590.42578125 324.3265380859375 490380.4375 325.6489562988281 19016.0234375 352.3214416503906 975941.875 352.6531677246094 18721.1796875 366.3617858886719 21740.103515625 399.87744140625 19547.90234375 430.45184326171875 20074.4375 451.3884582519531 23620.298828125 465.292236328125 18373.68359375 470.2787780761719 19503.341796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4P PEPMASS=587.42771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)37-28(20-26-22-33-24-35-26)31(40)38-29(32(41)42)21-27-23-34-25-36-27/h22-25,28-29H,2-21H2,1H3,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=GJYQPHFFKPPBRG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4P SCANS=2836 ADDUCT=[M+H]+ EXACTMASS=586.42065 FORMULA=C32H54N6O4 SPLASH=splash10-03di-1900120000-5d08714b82ab860a138d MS2_EXPLAINED_INTENSITY=0.8627 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.268768310546875 126930.65625 65.26996612548828 740888.0 66.14739990234375 109940.5390625 66.29019165039062 108002.421875 68.04952239990234 318067.09375 71.08558654785156 130354.640625 72.71231079101562 105995.1484375 81.04476928710938 487656.8125 82.05254364013672 517391.78125 83.0604248046875 7159583.5 89.52978515625 110132.8125 93.0447998046875 4552347.5 93.9067153930664 114276.4375 95.06047821044922 3657674.25 110.07128143310547 59796136.0 110.0762939453125 254097.671875 111.05550384521484 219573.828125 117.13092803955078 104263.40625 120.0557861328125 255329.140625 121.95502471923828 111095.953125 123.0554428100586 152587.34375 145.40481567382812 104530.34375 147.17123413085938 93261.234375 147.17547607421875 106655.8984375 147.4060821533203 117275.4921875 156.07687377929688 24314176.0 156.08056640625 128469.546875 176.6134490966797 90911.7421875 180.88861083984375 119269.2109375 202.10903930664062 470059.9375 202.27903747558594 124420.0625 214.1090545654297 207991.984375 227.39144897460938 98413.671875 228.63217163085938 98334.8046875 236.05955505371094 88651.5703125 246.68618774414062 95600.9765625 247.13026428222656 179690.015625 250.64207458496094 94025.4921875 258.0988464355469 281999.71875 267.2607421875 102017.8671875 275.1253662109375 773369.3125 275.8370361328125 108330.4921875 289.9058532714844 121982.3359375 293.1361999511719 247062.84375 388.3697509765625 175021.296875 404.3638916015625 3817185.75 432.35870361328125 8993199.0 450.36895751953125 1347722.875 525.4277954101562 186633.109375 526.27783203125 118350.578125 569.4176635742188 3753183.75 587.42822265625 16104178.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4Q PEPMASS=563.45312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H58N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(37)35-28(23-27-24-33-25-34-27)31(38)36-30(32(39)40)26(3)5-2/h24-26,28,30H,4-23H2,1-3H3,(H,33,34)(H,35,37)(H,36,38)(H,39,40)/t26-,28-,30-/m0/s1 INCHIAUX=SMGBOPDLODZTRY-DNCXPJJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4Q SCANS=4136 ADDUCT=[M+H]+ EXACTMASS=562.44581 FORMULA=C32H58N4O4 SPLASH=splash10-03di-2900020000-2dddf8a7a22be3a93a91 MS2_EXPLAINED_INTENSITY=0.8144 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.944740295410156 402805.0 61.29153823852539 312600.53125 61.350196838378906 335138.625 62.60612869262695 2561767.25 63.73312759399414 313643.8125 64.57147979736328 320727.09375 67.09063720703125 332921.5625 68.04962921142578 610428.0625 69.0699462890625 888354.9375 71.0855712890625 399357.125 72.17870330810547 405233.21875 77.57341766357422 321025.4375 81.0448226928711 1668881.0 82.05268096923828 868214.0 83.06046295166016 13448473.0 86.09651947021484 15952714.0 93.04481506347656 8735004.0 95.06050109863281 8215288.5 97.41671752929688 366807.25 99.69070434570312 318742.84375 101.11160278320312 342681.09375 110.06645202636719 374622.9375 110.07139587402344 134199624.0 110.07645416259766 536475.875 111.0554428100586 457587.65625 118.6121597290039 394358.09375 120.0852279663086 455521.8125 133.5497283935547 334109.25 138.12890625 347004.96875 151.63197326660156 413707.75 151.96286010742188 346920.03125 156.07691955566406 69277792.0 156.73007202148438 369631.90625 166.0614013671875 635419.625 168.3089141845703 377176.125 176.6493377685547 356702.46875 178.13421630859375 903237.6875 223.15594482421875 1017240.375 236.5931854248047 382584.8125 251.15084838867188 1400379.125 269.1612548828125 2628467.5 275.72967529296875 379963.09375 299.1160888671875 420372.21875 363.6882019042969 348088.1875 366.5591735839844 396390.34375 388.27862548828125 380082.34375 404.36383056640625 6893601.0 432.35882568359375 15044020.0 531.8692626953125 338710.875 545.4430541992188 3495216.0 563.4534912109375 53156676.0 588.7738647460938 333790.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4R PEPMASS=580.479614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H58N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(37)35-28(23-27-24-33-25-34-27)31(38)36-30(32(39)40)26(3)5-2/h24-26,28,30H,4-23H2,1-3H3,(H,33,34)(H,35,37)(H,36,38)(H,39,40)/t26-,28-,30-/m0/s1 INCHIAUX=SMGBOPDLODZTRY-DNCXPJJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4R SCANS=3694 ADDUCT=[M+NH3+H]+ EXACTMASS=562.44581 FORMULA=C32H58N4O4 SPLASH=splash10-0089-7200090000-49569c709c783f1dafe8 MS2_EXPLAINED_INTENSITY=0.4612 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.348628997802734 4765.52294921875 64.49794006347656 101548.7421875 65.57164764404297 5306.80419921875 67.0543212890625 11356.1064453125 68.04949951171875 17254.580078125 69.0699234008789 7033.21240234375 69.40007781982422 5620.15478515625 70.06231689453125 5890.89599609375 70.06283569335938 5590.83056640625 70.0651626586914 1836783.5 70.06744384765625 7080.2939453125 70.74976348876953 4921.56396484375 71.04917907714844 8571.0830078125 71.0855712890625 14344.73046875 72.26178741455078 4888.0869140625 81.06987762451172 8067.587890625 83.06043243408203 22688.423828125 84.04443359375 22851.3984375 84.08079528808594 8720.2958984375 85.10123443603516 12417.3701171875 89.05970001220703 6919.85888671875 91.86566925048828 4713.1357421875 93.04472351074219 5460.083984375 95.06041717529297 19137.45703125 95.0855941772461 11927.681640625 95.23672485351562 6477.64306640625 97.07596588134766 6235.86376953125 98.06009674072266 7250.25048828125 100.07566833496094 5932.66162109375 104.05284881591797 16985.681640625 109.10122680664062 9863.482421875 110.07141876220703 187147.40625 111.06855773925781 5794.63720703125 111.07476806640625 40582.98046875 112.08712005615234 25792.515625 115.08673095703125 10948.703125 117.34419250488281 5366.568359375 121.52079772949219 5551.0244140625 124.92947387695312 4996.14892578125 130.06866455078125 7477.3916015625 130.08642578125 49264.69921875 134.31869506835938 4671.99609375 140.0818634033203 41701.33984375 140.95985412597656 4521.4453125 156.076904296875 64015.3125 157.0802001953125 21162.62890625 158.08123779296875 12354.3916015625 165.78271484375 4809.619140625 167.11788940429688 8668.265625 172.1082305908203 66664.359375 176.30081176757812 5378.87353515625 181.83688354492188 4426.58447265625 189.1345977783203 6734.99755859375 189.2525634765625 4727.95654296875 198.4712677001953 5757.28173828125 198.93272399902344 4762.50244140625 211.2165069580078 5575.10986328125 217.14344787597656 4782.61669921875 217.3147430419922 6254.10400390625 269.16107177734375 9760.224609375 286.08343505859375 22084.787109375 286.1875305175781 5268.48828125 308.7930603027344 4873.01953125 330.84259033203125 5783.63232421875 377.9698181152344 5036.7158203125 392.3526916503906 7344.28076171875 404.3636169433594 6280.31201171875 405.3671569824219 9607.849609375 432.3582458496094 6538.95068359375 433.3623046875 22061.064453125 477.6489562988281 5203.65576171875 494.35791015625 5605.10400390625 522.43212890625 5574.845703125 538.4581909179688 5250.76806640625 541.0880126953125 6683.0615234375 555.2366333007812 4829.0673828125 555.4879760742188 4814.66162109375 580.3703002929688 19047.6171875 580.4161376953125 87514.3046875 580.4465942382812 47868.953125 580.4799194335938 2528942.75 581.4833374023438 39597.36328125 596.2061157226562 4844.0712890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4S PEPMASS=578.463748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(38)36-29(24-27-25-34-26-35-27)31(39)37-28(32(40)41)21-19-20-23-33/h25-26,28-29H,2-24,33H2,1H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=LLVNSDCNNLTOFV-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4S SCANS=2766 ADDUCT=[M+H]+ EXACTMASS=577.45671 FORMULA=C32H59N5O4 SPLASH=splash10-08i0-2900020000-b85042388aa7b72a4469 MS2_EXPLAINED_INTENSITY=0.8289 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.36671447753906 220522.875 62.455753326416016 217258.171875 63.20998764038086 177849.71875 64.27396392822266 1628378.75 66.63070678710938 220986.4375 67.05425262451172 328027.375 68.04956817626953 220556.0625 68.109619140625 228857.578125 69.86359405517578 218476.546875 71.88384246826172 221418.234375 78.13772583007812 236574.875 79.97575378417969 220559.84375 81.0448226928711 787360.1875 81.06986236572266 196743.90625 82.05259704589844 399547.3125 83.0604248046875 6796155.5 84.04442596435547 274769.46875 84.08082580566406 22289690.0 93.04483032226562 4781794.5 95.06045532226562 4246627.5 101.10723876953125 298724.75 103.25598907470703 218099.65625 110.0665054321289 258700.65625 110.07138061523438 74663136.0 110.07636260986328 335566.6875 111.05543518066406 399636.125 112.08700561523438 437829.40625 115.04776763916016 192176.625 129.10240173339844 8743552.0 130.0863494873047 553058.625 142.86575317382812 233423.03125 147.1128387451172 304815.09375 156.0768585205078 54253516.0 176.11834716796875 482626.65625 187.16966247558594 246938.921875 188.11837768554688 224559.65625 193.05911254882812 236415.75 231.12428283691406 2784644.25 233.34097290039062 233968.921875 249.13510131835938 326832.09375 256.4340515136719 246408.6875 264.7707214355469 245125.0 266.16168212890625 250054.984375 276.81060791015625 237488.734375 284.171875 458131.375 284.3973388671875 249697.09375 310.077392578125 220539.9375 337.0312805175781 235809.1875 379.3177490234375 234322.328125 380.0600891113281 235575.078125 394.16290283203125 260648.53125 404.3641357421875 1644510.0 405.3836975097656 297248.09375 423.39471435546875 909917.5625 432.3589172363281 3743452.25 450.3691101074219 463095.0 489.0386962890625 257242.59375 532.4591064453125 254298.140625 542.44287109375 885131.9375 560.453857421875 2993793.5 578.4641723632812 34668032.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4T PEPMASS=581.409485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4T SCANS=2858 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03e9-2900210000-37f8da77adf584d67fcd MS2_EXPLAINED_INTENSITY=0.8603 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.6001091003418 29768.671875 63.3999137878418 18994.705078125 64.60124206542969 347695.8125 66.0339126586914 29293.2421875 67.0542984008789 62324.15625 67.9925308227539 20859.4296875 68.04953002929688 296016.96875 69.04478454589844 79903.40625 69.06991577148438 24223.078125 71.0855712890625 60566.125 75.27731323242188 18088.619140625 75.75497436523438 18188.2890625 75.9830322265625 19118.888671875 77.7112045288086 20389.19140625 81.04473876953125 620412.1875 81.06991577148438 53160.87109375 82.05258178710938 337770.25 83.06039428710938 5480425.0 83.06328582763672 19451.291015625 83.0635986328125 19805.478515625 83.9134750366211 19342.150390625 84.0444564819336 26838.099609375 84.08078002929688 86340.9453125 85.08412170410156 23653.0859375 85.10118103027344 32674.62109375 86.89259338378906 19042.033203125 87.02625274658203 29077.515625 89.96781158447266 17696.37109375 93.04475402832031 4466057.0 94.04810333251953 23052.013671875 95.0604248046875 1995899.625 95.08552551269531 97060.125 104.05289459228516 57233.8671875 108.60910034179688 20902.60546875 109.06346130371094 31747.779296875 110.0407485961914 126930.0546875 110.05317687988281 26506.921875 110.05780029296875 27323.626953125 110.06044006347656 36920.640625 110.06616973876953 290847.375 110.06657409667969 311606.75 110.06739807128906 437200.03125 110.068603515625 1499634.375 110.07107543945312 50192208.0 110.07620239257812 239685.59375 110.07762145996094 127311.75 110.0791244506836 65624.8046875 110.08019256591797 61826.1796875 110.08307647705078 29285.16796875 110.1002426147461 83411.5859375 110.10476684570312 21741.943359375 111.05538940429688 152583.296875 111.06844329833984 40495.2421875 111.07476806640625 202188.65625 121.03971862792969 114881.5078125 123.05534362792969 23961.939453125 131.11029052734375 20874.15234375 133.0318145751953 67250.34375 138.06617736816406 109449.9453125 142.0557403564453 22543.5078125 143.0343475341797 19144.47265625 148.08702087402344 282350.625 150.0584716796875 33735.49609375 156.07684326171875 503277.4375 176.0818328857422 76800.5 184.48538208007812 19672.64453125 193.10850524902344 426356.1875 196.0902557373047 39874.7890625 198.20941162109375 19614.50390625 203.2414093017578 17621.51953125 221.103271484375 31914.982421875 221.9506378173828 17687.56640625 227.38722229003906 19739.17578125 241.112060546875 78335.671875 252.08021545410156 35240.66015625 269.10699462890625 254743.9375 279.96746826171875 20239.87890625 287.1174011230469 1046399.8125 321.1138610839844 19934.1171875 340.9584045410156 20705.109375 348.96942138671875 20987.888671875 349.3091125488281 20573.80859375 350.4661865234375 18600.50390625 355.5828552246094 16850.0234375 386.35235595703125 20150.8046875 388.3687744140625 215783.09375 391.33050537109375 18127.525390625 392.51104736328125 19432.501953125 404.3636474609375 5945618.5 405.3664855957031 111839.2734375 432.3585510253906 10607016.0 433.3622741699219 185727.828125 450.369140625 531005.375 493.7388916015625 19452.875 503.96575927734375 20571.30859375 563.3988037109375 663853.625 581.3495483398438 44324.46484375 581.4096069335938 9045578.0 581.4720458984375 158407.59375 581.50732421875 59274.8046875 582.4132080078125 152205.015625 605.6948852539062 20635.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4U PEPMASS=581.409531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4U SCANS=3872 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03e9-2900320000-09d5ef2dbda443bdb7d9 MS2_EXPLAINED_INTENSITY=0.8599 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.60122680664062 160775.765625 66.03386688232422 27630.423828125 66.29077911376953 20985.279296875 66.47227478027344 19570.5859375 67.05423736572266 24278.16796875 68.04950714111328 72692.765625 72.62545776367188 19761.216796875 76.53839111328125 19099.103515625 80.70991516113281 23121.71875 81.04476165771484 192262.84375 81.0699234008789 32133.083984375 82.05262756347656 72618.4765625 82.06845092773438 24223.43359375 82.55608367919922 20706.73046875 83.06043243408203 2077401.5 84.6075210571289 20023.1875 86.34785461425781 25932.078125 91.58110809326172 21058.12890625 93.0447998046875 1528344.25 95.05854034423828 34157.4765625 95.06047058105469 649729.1875 103.93396759033203 18983.3515625 104.05280303955078 23869.6015625 110.06341552734375 30962.6015625 110.07124328613281 14794283.0 110.07633972167969 52546.859375 110.07750701904297 47446.06640625 110.10125732421875 36948.6484375 110.91065216064453 19644.89453125 111.05535888671875 80402.5390625 111.0746841430664 105829.765625 121.0397720336914 47991.83984375 122.39164733886719 19790.287109375 128.7108154296875 24080.1875 133.03192138671875 21950.904296875 133.87425231933594 22524.96484375 146.1480712890625 22676.607421875 148.08692932128906 115155.671875 150.05844116210938 25750.296875 156.0768585205078 146644.953125 159.13909912109375 22608.1953125 159.2108612060547 20500.88671875 165.2643280029297 22352.779296875 166.7908477783203 21081.201171875 176.08229064941406 26787.62109375 193.10867309570312 150434.5 203.0008087158203 21876.5703125 209.03799438476562 19671.607421875 213.45233154296875 20470.314453125 241.90646362304688 21947.28515625 269.1067810058594 74412.8203125 287.1083679199219 27795.779296875 287.1176452636719 322971.4375 291.9681701660156 23135.17578125 363.2399597167969 20011.916015625 388.36920166015625 75531.0859375 404.36376953125 2040739.625 405.3675842285156 27577.5859375 432.3587951660156 3819851.75 433.361572265625 58555.59375 450.36920166015625 175685.375 487.9971618652344 23513.017578125 563.39892578125 291508.78125 581.4098510742188 3397165.0 581.441162109375 44443.03515625 582.4136962890625 64039.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4V PEPMASS=581.409607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4V SCANS=1329 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03fr-3903020000-f8b8d0b6248f2daf4194 MS2_EXPLAINED_INTENSITY=0.9287 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.81309509277344 2588.8896484375 66.63711547851562 3029.748291015625 70.06515502929688 3766.816162109375 72.6886978149414 2707.8388671875 77.3927230834961 2974.104736328125 79.261962890625 2965.248046875 81.04476928710938 5830.697265625 81.82817077636719 3054.712890625 82.05260467529297 4299.72021484375 83.06045532226562 74211.4296875 86.01179504394531 2784.818359375 86.83124542236328 2876.528076171875 87.63481903076172 2828.21826171875 89.05986785888672 4514.97265625 89.30365753173828 2776.8671875 89.90967559814453 2914.31787109375 91.05418395996094 3396.914794921875 93.0448226928711 59111.29296875 95.06046295166016 25012.408203125 96.04443359375 3134.360595703125 99.58206939697266 2875.816650390625 105.06993865966797 3038.0849609375 105.69760131835938 2906.398681640625 107.59162902832031 2703.386962890625 110.07144927978516 601178.9375 124.01110076904297 3105.5908203125 133.08592224121094 4242.87109375 154.60247802734375 2969.734619140625 156.0768585205078 5065.7900390625 159.60107421875 2781.8291015625 170.36849975585938 2878.84521484375 184.41246032714844 3003.556884765625 193.1085968017578 4000.260986328125 201.69607543945312 2828.861328125 215.44760131835938 2732.562255859375 287.11767578125 10074.13671875 293.890380859375 2892.782470703125 306.3593444824219 3039.75341796875 332.8628845214844 3187.7392578125 336.5577697753906 3251.102783203125 337.6176452636719 3081.736328125 348.30133056640625 56663.8984375 355.3000793457031 3071.397705078125 376.2961120605469 162441.640625 394.3069763183594 7271.4609375 477.3443908691406 21895.314453125 492.4903564453125 3235.5146484375 507.33697509765625 9615.431640625 511.82177734375 3293.87548828125 525.3472900390625 180489.9375 581.367431640625 9686.1005859375 581.4447021484375 7146.68359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4W PEPMASS=597.437378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(40)38-31(26-30-27-36-28-37-30)34(41)39-32(35(42)43)25-29-22-19-18-20-23-29/h18-20,22-23,27-28,31-32H,2-17,21,24-26H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=PRIFJDJPRRMJPZ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4W SCANS=4081 ADDUCT=[M+H]+ EXACTMASS=596.43016 FORMULA=C35H56N4O4 SPLASH=splash10-08fr-1900020000-b8684adf2a3a90511b8d MS2_EXPLAINED_INTENSITY=0.8302 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.38218688964844 2109116.5 68.04947662353516 703796.8125 70.0652084350586 4567581.5 81.04483795166016 848858.75 81.06991577148438 342968.84375 82.05265045166016 926743.4375 82.95831298828125 280971.3125 83.06045532226562 8899624.0 91.05430603027344 577393.0 93.04485321044922 7231132.0 93.06997680664062 862110.4375 95.06050109863281 6206592.0 103.05438995361328 2358148.5 103.3132553100586 322993.9375 103.47297668457031 323232.75 105.2794418334961 289003.59375 109.6227035522461 282729.375 110.07144165039062 102254776.0 110.07649230957031 463509.4375 111.05554962158203 373852.71875 111.92452239990234 345472.46875 115.3323974609375 323463.21875 120.08100891113281 35093248.0 130.06541442871094 334315.09375 146.5968780517578 307227.0625 156.0684356689453 430677.59375 156.07693481445312 74324952.0 166.06141662597656 615241.0 166.61642456054688 285731.3125 182.8012237548828 263137.4375 194.58258056640625 314722.03125 212.1186981201172 1362031.25 224.11859130859375 316747.4375 257.1401672363281 424633.0625 268.10845947265625 701307.0 285.1351013183594 915054.875 303.1459045410156 1966546.375 303.15545654296875 366262.59375 306.8879699707031 300979.0 364.3582763671875 692231.5 392.35272216796875 595276.875 404.3641052246094 2853260.5 432.3591003417969 5390381.5 462.6218566894531 302817.03125 484.4282531738281 283741.59375 533.9190063476562 282132.34375 535.437255859375 396712.125 556.8101196289062 276451.84375 579.42724609375 2427955.25 597.43798828125 47246512.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4X PEPMASS=547.421525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4X SCANS=3886 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9201060000-63b14904a90cfb605b8b MS2_EXPLAINED_INTENSITY=0.6224 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.8248291015625 3260129.25 65.01243591308594 226967.890625 66.28267669677734 231022.84375 68.0495834350586 617834.25 70.05003356933594 266178.1875 70.06151580810547 278773.15625 70.06278991699219 333050.46875 70.06515502929688 93241792.0 70.06743621826172 358739.90625 70.06798553466797 294378.71875 71.0854721069336 268664.0 72.46978759765625 280822.40625 76.0215835571289 332179.46875 83.06036376953125 457918.46875 93.04471588134766 658577.625 95.06053161621094 1404956.875 95.08561706542969 302859.6875 95.17820739746094 242473.953125 104.63878631591797 231397.9375 109.10142517089844 254443.0 109.12295532226562 294743.21875 110.0714111328125 13707299.0 110.0750503540039 293151.4375 115.536865234375 258155.515625 122.85716247558594 283071.09375 131.2360382080078 269308.6875 150.05860900878906 241547.515625 156.07684326171875 5660953.5 162.10267639160156 655624.125 164.11878967285156 248785.71875 164.72608947753906 241734.34375 165.35682678222656 214304.6875 166.0612335205078 695198.1875 182.24478149414062 235447.5 199.90272521972656 222415.34375 207.1240234375 377059.53125 209.7403106689453 218256.0 217.10797119140625 242505.859375 227.38568115234375 296994.25 235.1192169189453 2744177.5 253.12969970703125 1745980.375 259.9962463378906 239291.8125 269.967529296875 222609.84375 287.1780700683594 228877.296875 299.7859191894531 214850.546875 364.3575134277344 6854800.0 376.5085754394531 256565.75 380.8152770996094 243615.03125 391.3700256347656 273921.46875 392.3525695800781 7469431.0 485.4212341308594 335549.59375 529.4110107421875 3256574.75 547.3681640625 360829.8125 547.3782958984375 292498.8125 547.4219970703125 74657024.0 548.425048828125 461760.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4Y PEPMASS=547.422052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4Y SCANS=3706 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9101050000-b808da5adca0cfb77120 MS2_EXPLAINED_INTENSITY=0.6769 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.823646545410156 63092.17578125 60.21549606323242 57638.8125 60.715980529785156 68598.71875 60.824851989746094 687890.75 61.96821975708008 60548.52734375 64.47907257080078 59269.7890625 64.90511322021484 57417.27734375 68.04959106445312 135898.5 70.05022430419922 65083.01953125 70.06251525878906 104308.7890625 70.06278991699219 112417.078125 70.06517791748047 25806612.0 70.06752014160156 101457.1328125 71.08560180664062 77034.671875 78.42547607421875 58795.30078125 81.06997680664062 98632.265625 83.06047821044922 276817.59375 83.36560821533203 61576.29296875 86.58393096923828 72949.7578125 92.82536315917969 55885.9765625 94.38806915283203 53508.23828125 95.06048583984375 348586.21875 106.97554016113281 66487.7421875 109.10132598876953 55976.88671875 110.07145690917969 3498365.5 110.62907409667969 61262.01171875 116.07079315185547 138883.8125 121.04003143310547 83176.6875 144.4569854736328 57807.73828125 147.25796508789062 60772.51171875 156.07699584960938 1542281.625 162.10269165039062 135630.421875 187.6927947998047 76484.3359375 207.12452697753906 90963.953125 214.5238800048828 64557.44921875 235.11911010742188 521302.75 241.2198486328125 59775.04296875 253.1299591064453 430941.40625 272.7867431640625 61018.3125 291.6348876953125 62737.21484375 355.7324523925781 74959.25 364.35784912109375 2019208.125 391.36920166015625 98895.03125 392.35272216796875 2311672.25 409.7031555175781 69675.8359375 411.8225402832031 68864.6875 433.1988525390625 58861.02734375 438.58306884765625 56508.73828125 457.4278564453125 81390.84375 485.4219970703125 201713.328125 529.4116821289062 853155.6875 547.4222412109375 15798737.0 547.4775390625 96295.4921875 547.7716674804688 76444.2421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW4Z PEPMASS=533.406467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW4Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW4Z SCANS=3769 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-0019-3900020000-0b4689fefc95214bfbeb MS2_EXPLAINED_INTENSITY=0.8211 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.033477783203125 9027.990234375 57.069942474365234 43386.0859375 57.516571044921875 10518.8671875 58.04637145996094 7942.69677734375 59.26755142211914 76794.0859375 59.4149169921875 8519.9990234375 61.27294158935547 7890.62646484375 62.188907623291016 10396.9638671875 62.894691467285156 8795.23828125 64.43075561523438 8177.31005859375 67.05426788330078 20096.486328125 67.17796325683594 8813.6689453125 68.04957580566406 35160.33984375 69.03358459472656 9929.34375 69.06997680664062 11254.365234375 71.0855712890625 44320.296875 73.77984619140625 9476.8876953125 74.06016540527344 15612.1767578125 75.04419708251953 9085.818359375 81.04476165771484 47004.54296875 81.0699462890625 23424.5390625 82.05260467529297 26873.826171875 83.06044006347656 170380.65625 84.04444885253906 29768.568359375 85.10118103027344 13144.505859375 88.0394515991211 8337.29296875 89.31153106689453 8777.1044921875 91.05242156982422 21118.84765625 91.0543212890625 749248.375 93.04483032226562 99017.3203125 95.06047821044922 658496.125 95.08566284179688 29460.30859375 96.74861145019531 7615.08251953125 97.10125732421875 11118.5634765625 102.05519104003906 10929.314453125 105.16063690185547 9461.0634765625 106.09444427490234 8443.544921875 107.04943084716797 21308.69140625 108.05584716796875 52756.5703125 109.03977966308594 13223.525390625 109.07630920410156 20239.30859375 109.10134887695312 9176.90234375 110.07144165039062 1221526.375 112.07592010498047 16287.4501953125 112.19438934326172 8198.255859375 113.00641632080078 7811.76513671875 118.0653305053711 35232.6171875 119.04933166503906 484103.84375 120.08094787597656 8750.6689453125 121.0762939453125 19363.328125 122.07144165039062 9477.9814453125 133.07586669921875 11545.0458984375 136.05075073242188 134154.921875 136.06924438476562 12358.8583984375 136.0758514404297 3015260.25 136.08676147460938 49459.69921875 138.06634521484375 11184.5361328125 138.10276794433594 229592.734375 142.63311767578125 9396.162109375 148.08706665039062 63140.7890625 150.10272216796875 31697.837890625 156.07693481445312 294711.9375 156.7686004638672 10310.3798828125 165.11349487304688 10982.1279296875 166.06100463867188 10122.6083984375 176.08197021484375 37677.5078125 177.11370849609375 14643.693359375 181.16116333007812 9359.716796875 182.0560760498047 23373.2109375 182.09263610839844 86032.078125 190.08518981933594 8513.5537109375 193.10848999023438 42756.44140625 197.3526611328125 8326.048828125 204.07708740234375 25225.068359375 204.27439880371094 7863.73046875 213.98765563964844 9346.560546875 221.10400390625 14033.8046875 225.77268981933594 9893.8955078125 239.10289001464844 50334.62109375 239.11399841308594 31055.08203125 267.6417236328125 9253.8486328125 286.0130615234375 8490.630859375 309.10186767578125 9077.3193359375 334.3476867675781 16664.705078125 349.3578186035156 11095.900390625 350.3420715332031 48736.46875 351.33709716796875 32089.015625 363.65008544921875 9039.990234375 366.67767333984375 8876.4638671875 377.3526611328125 22183.736328125 396.34747314453125 170135.46875 401.4081726074219 8776.5439453125 422.8157653808594 7771.69970703125 430.3683776855469 243039.296875 445.39111328125 42379.65625 458.3635559082031 73670.109375 486.3002624511719 9385.52734375 487.40106201171875 93746.5390625 489.3805236816406 124169.484375 494.6658020019531 8784.1943359375 515.3958740234375 36222.19921875 533.4065551757812 1640470.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW50 PEPMASS=533.406076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW50 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW50 SCANS=3959 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01q9-5901050000-7225af853d4cbe380487 MS2_EXPLAINED_INTENSITY=0.7071 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.033565521240234 9087.92578125 57.069942474365234 26165.7890625 57.81541442871094 6257.5 58.06520462036133 16376.373046875 59.267513275146484 71691.546875 60.25648880004883 5616.4814453125 60.767250061035156 6815.951171875 66.20680236816406 5366.259765625 67.05426788330078 12060.2294921875 68.04949951171875 51871.83984375 69.0335464477539 18281.755859375 69.04472351074219 10103.318359375 69.06993865966797 6263.787109375 69.96562957763672 5866.1708984375 70.06517791748047 6797.14501953125 71.08554077148438 19028.8125 74.06005859375 11467.6513671875 75.04410552978516 7062.02685546875 75.30760192871094 5334.7333984375 76.12030792236328 5292.36328125 80.04955291748047 6106.2880859375 81.04472351074219 51918.77734375 81.06993103027344 11266.9306640625 82.05261993408203 16277.966796875 82.06507873535156 6618.5537109375 83.06040954589844 205886.4375 83.08557891845703 8047.00927734375 84.04439544677734 21979.91015625 88.4598159790039 5888.9853515625 91.05422973632812 10405.6845703125 93.04474639892578 80315.296875 95.0604248046875 670664.5 95.08566284179688 21757.796875 95.388916015625 6176.7216796875 102.05510711669922 12327.7958984375 105.25245666503906 5915.36474609375 108.05571746826172 55906.421875 109.06354522705078 24457.755859375 109.07608032226562 19179.158203125 110.07137298583984 1220536.5 111.07467651367188 15083.248046875 112.08686065673828 9329.0 119.06050872802734 8572.3486328125 121.04000854492188 8295.37109375 121.07616424560547 20419.9140625 122.0713882446289 13159.697265625 123.05545043945312 5861.3427734375 133.07635498046875 10211.259765625 134.50167846679688 5524.162109375 136.05064392089844 152706.609375 136.07579040527344 43935.04296875 136.0870361328125 49970.66015625 138.06622314453125 9738.75390625 138.1026611328125 233517.15625 138.1094207763672 4982.53857421875 148.08692932128906 64359.36328125 150.06622314453125 9084.306640625 150.1026153564453 22791.677734375 156.07269287109375 9784.81640625 156.0768280029297 256763.875 159.71630859375 6799.4794921875 165.05496215820312 9219.6884765625 165.113525390625 12289.5869140625 167.1291046142578 10301.654296875 176.08175659179688 37641.32421875 182.05616760253906 27048.8984375 182.081298828125 18841.744140625 182.09243774414062 84700.71875 193.10858154296875 29171.9453125 196.07186889648438 10774.2919921875 204.07696533203125 33196.96484375 221.1033477783203 6284.9931640625 239.11398315429688 21285.65234375 254.3624267578125 6163.25732421875 264.88470458984375 6054.96923828125 322.3466491699219 7494.21826171875 334.3468017578125 12080.72265625 349.3581848144531 10381.21484375 350.34185791015625 73460.0859375 351.3370361328125 24998.384765625 377.3525695800781 27197.58984375 378.3363952636719 9397.9443359375 396.3473205566406 192757.84375 443.37445068359375 6848.34814453125 445.3905944824219 42405.66015625 471.3673095703125 6048.3271484375 471.40289306640625 6778.58642578125 487.40106201171875 70505.9375 489.380126953125 115258.1171875 497.17547607421875 6972.30029296875 515.3958129882812 23034.291015625 533.40625 1636889.375 533.4585571289062 10761.2158203125 534.4105224609375 19156.306640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW51 PEPMASS=533.406315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW51 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW51 SCANS=4019 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01q9-5901060000-47e3cba1073b5920139b MS2_EXPLAINED_INTENSITY=0.6991 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0335807800293 11606.654296875 57.069889068603516 31614.205078125 58.06513595581055 14262.2490234375 59.02367401123047 7626.58203125 59.26752471923828 81391.7734375 62.131744384765625 6651.18603515625 63.57188415527344 6397.416015625 64.58010864257812 7414.94287109375 66.42770385742188 6144.068359375 67.05427551269531 16716.806640625 68.0495376586914 43432.78125 68.95639038085938 5930.71240234375 69.0335464477539 18202.08203125 69.07005310058594 6571.505859375 71.08560943603516 26379.365234375 74.06008911132812 6711.40380859375 76.38737487792969 5983.25048828125 79.05425262451172 7777.658203125 81.04479217529297 39284.2734375 81.06989288330078 10594.0078125 82.0525894165039 24790.66015625 82.06517028808594 15928.8095703125 83.0604248046875 238728.078125 84.0444564819336 26032.01171875 85.10126495361328 9392.775390625 89.05979919433594 7332.06982421875 93.0447998046875 121634.59375 94.06511688232422 12803.2021484375 95.06045532226562 757350.5 95.06260681152344 12091.55859375 95.08566284179688 20104.251953125 108.05577850341797 72286.4375 109.03974151611328 8299.9521484375 109.06363677978516 26094.37890625 109.07618713378906 17031.638671875 110.06639099121094 8503.404296875 110.07140350341797 1372750.125 111.05522155761719 9286.197265625 111.07481384277344 7016.4091796875 112.07576751708984 6975.5849609375 112.08699035644531 15844.4267578125 119.060546875 8626.2822265625 119.19086456298828 7240.9208984375 121.07624053955078 21584.83984375 122.07147979736328 7241.36865234375 131.06039428710938 6067.171875 136.05068969726562 165237.953125 136.05381774902344 12088.2958984375 136.0758819580078 9217.134765625 136.08705139160156 58665.01953125 138.10269165039062 256071.765625 148.08705139160156 77522.5390625 150.10279846191406 19581.76953125 156.07070922851562 7435.17041015625 156.07687377929688 320188.125 156.08108520507812 7993.5751953125 159.0553436279297 7421.93994140625 165.1135711669922 13180.107421875 167.12930297851562 10716.44921875 176.08189392089844 45975.99609375 177.11373901367188 10706.232421875 177.17770385742188 6544.69580078125 182.05624389648438 31688.515625 182.09259033203125 92739.2109375 191.94573974609375 6102.58740234375 193.1085968017578 33919.69921875 196.07177734375 17680.796875 197.81114196777344 5533.39990234375 204.0769500732422 37873.3046875 207.24835205078125 5678.380859375 221.103271484375 10121.0546875 239.11410522460938 21902.904296875 311.78143310546875 5986.048828125 322.3469543457031 6523.33203125 334.3470458984375 17664.90234375 349.3584899902344 10117.1015625 350.3417663574219 67565.421875 351.3368835449219 35399.55078125 361.8953552246094 6107.46337890625 365.5649108886719 6933.28369140625 377.35321044921875 26290.826171875 396.3474426269531 218952.90625 403.423583984375 5855.28125 441.3955078125 9460.193359375 443.3743591308594 6320.66552734375 445.3913269042969 35429.6171875 452.3468933105469 6942.84912109375 487.40106201171875 84797.890625 489.3800354003906 132944.796875 489.41510009765625 7857.36962890625 515.3963623046875 33888.28515625 518.4904174804688 6444.62255859375 533.4063720703125 1890328.875 534.40966796875 17366.2265625 546.5462646484375 6444.4482421875 557.1856689453125 6022.22412109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW52 PEPMASS=636.448335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H57N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(43)41-33(25-30-27-38-28-40-30)36(44)42-34(37(45)46)24-29-26-39-32-22-20-19-21-31(29)32/h19-22,26-28,33-34,39H,2-18,23-25H2,1H3,(H,38,40)(H,41,43)(H,42,44)(H,45,46)/t33-,34-/m0/s1 INCHIAUX=MWTGSOSMHGUTIJ-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW52 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW52 SCANS=3881 ADDUCT=[M+H]+ EXACTMASS=635.44106 FORMULA=C37H57N5O4 SPLASH=splash10-0bt9-1900002000-fd54c6a9d84a997abcdb MS2_EXPLAINED_INTENSITY=0.8234 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05431365966797 97483.1953125 68.71560668945312 76395.8984375 69.64292907714844 64986.984375 70.71672058105469 593653.0625 75.31449127197266 71253.859375 76.7155532836914 70002.6875 79.552734375 64667.87109375 81.04481506347656 260096.46875 82.05258178710938 355636.15625 83.06043243408203 2821847.75 83.06204223632812 124469.4140625 89.75798797607422 67536.1484375 91.9357681274414 63915.4453125 93.0447998046875 1928800.5 93.3834457397461 62806.484375 95.06046295166016 1813977.875 95.7607650756836 69854.078125 99.04889678955078 71318.96875 102.89833068847656 63782.0078125 104.18488311767578 72092.4765625 110.064453125 67222.4765625 110.06644439697266 118164.6484375 110.06695556640625 109926.78125 110.07138061523438 27700382.0 110.07592010498047 113321.0234375 111.05537414550781 133776.5625 111.07453918457031 70417.3671875 115.05437469482422 296004.9375 117.05748748779297 322549.53125 117.81331634521484 71542.15625 118.06525421142578 213849.671875 122.0713882446289 143176.359375 122.66635131835938 61033.3515625 123.90553283691406 65243.95703125 130.06527709960938 1457998.5 132.08096313476562 3407399.25 142.0653076171875 816076.0 142.8492431640625 73265.5859375 144.080810546875 107799.9921875 146.0601043701172 253156.921875 153.59060668945312 68109.03125 156.0686492919922 128833.015625 156.07687377929688 22256092.0 159.09182739257812 7323403.5 160.075927734375 426626.75 169.0762939453125 252066.640625 170.06021118164062 1144426.625 181.45614624023438 71058.9921875 187.086669921875 237110.46875 188.07061767578125 125641.640625 194.9760284423828 70172.40625 195.0879364013672 80230.5234375 196.07212829589844 150879.0 199.29861450195312 70711.4765625 201.7030029296875 96965.1015625 201.94839477539062 64369.1953125 224.11856079101562 307362.5625 232.28550720214844 68309.859375 263.130126953125 74253.5390625 279.1241149902344 92748.8515625 292.9666748046875 80291.765625 302.1765441894531 85370.21875 305.65380859375 68317.296875 308.84808349609375 65855.4453125 324.145751953125 124542.875 325.1297607421875 164629.046875 342.1564636230469 604273.0625 351.33734130859375 88324.5703125 352.3214111328125 93155.84375 401.28948974609375 67469.6015625 404.36376953125 1103345.5 432.35888671875 2077146.625 432.3772277832031 125462.3125 435.3746032714844 75970.734375 450.36907958984375 102784.5 453.3846740722656 446001.125 481.37957763671875 160510.046875 489.3795471191406 73317.0 596.4386596679688 65096.51953125 618.4381713867188 844866.625 636.4485473632812 13947440.0 636.4840698242188 166652.640625 637.4497680664062 180635.65625 641.18798828125 74179.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW53 PEPMASS=549.437014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(36)34-27(22-26-23-32-24-33-26)30(37)35-29(25(2)3)31(38)39/h23-25,27,29H,4-22H2,1-3H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,29-/m0/s1 INCHIAUX=ZJXWRXICVSPLLX-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW53 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW53 SCANS=3961 ADDUCT=[M+H]+ EXACTMASS=548.43016 FORMULA=C31H56N4O4 SPLASH=splash10-08fr-2900020000-df825258f921bed6bf09 MS2_EXPLAINED_INTENSITY=0.8172 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.15928268432617 263429.90625 61.048805236816406 1702701.0 62.82941436767578 265691.53125 70.06517028808594 381593.46875 70.75324249267578 268760.90625 71.6132583618164 281679.125 72.08084106445312 18614038.0 81.04485321044922 846914.6875 82.05265808105469 513464.09375 83.06043243408203 5727941.0 83.10030364990234 246864.890625 85.06400299072266 255969.890625 93.04480743408203 4038929.25 95.06048583984375 5600405.0 110.06654357910156 333085.75 110.06710052490234 367257.625 110.0714111328125 84125048.0 110.07644653320312 286980.875 111.05549621582031 674936.625 127.9131851196289 265028.6875 130.6556854248047 290280.21875 156.06838989257812 371525.46875 156.07688903808594 67807200.0 159.43455505371094 304787.5625 162.2170867919922 283446.9375 164.11856079101562 360064.34375 166.06129455566406 952619.0 173.9851837158203 252015.015625 177.43919372558594 262837.8125 237.13497924804688 772056.75 255.14559936523438 1353234.625 286.4003601074219 251945.359375 329.0119323730469 276595.75 404.3642578125 849559.3125 432.3591003417969 1525573.375 454.9475402832031 306958.90625 456.26483154296875 342661.75 487.4383239746094 373354.3125 531.4265747070312 1854532.625 549.4090576171875 575091.6875 549.4378051757812 37410252.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW54 PEPMASS=539.478206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW54 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW54 SCANS=5011 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-d6ad2fe16d1dfa7b7f27 MS2_EXPLAINED_INTENSITY=0.9666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.17398452758789 58576.80078125 61.39054870605469 83933.7109375 63.24208068847656 67898.71875 63.434207916259766 66805.9296875 69.06993865966797 1034731.5 69.442626953125 65604.0625 70.065185546875 116742.296875 71.0855484008789 95284.1640625 75.0879898071289 67479.6796875 86.09644317626953 27039704.0 86.09996795654297 114495.7890625 87.09974670410156 92618.1796875 95.0855941772461 97531.359375 114.30130767822266 65147.50390625 126.90995025634766 69713.3125 132.1020965576172 1497072.75 151.59991455078125 70680.6640625 198.59786987304688 65543.2734375 199.833984375 62607.921875 210.27833557128906 65491.77734375 214.51100158691406 57205.609375 237.67678833007812 64313.08203125 245.1863250732422 176694.9375 253.7689666748047 62744.015625 270.0208435058594 69021.609375 270.80657958984375 58612.97265625 273.1976623535156 69033.6328125 380.3889465332031 3246068.0 408.3839111328125 2946212.25 442.06475830078125 79630.890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW55 PEPMASS=539.478193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW55 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW55 SCANS=5061 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-f401ac36c9961da9db91 MS2_EXPLAINED_INTENSITY=0.9379 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.0651741027832 58173.1484375 58.17041015625 54711.0625 58.62153244018555 49900.46484375 61.98652648925781 61049.2890625 64.91893005371094 49352.3125 67.05426788330078 68659.703125 69.06995391845703 2259311.0 70.90958404541016 53177.703125 71.08560180664062 126669.8125 74.82369995117188 51548.33984375 74.96699523925781 57438.29296875 78.07502746582031 49311.890625 86.09284210205078 66821.9609375 86.09320068359375 62182.91015625 86.09646606445312 22590612.0 86.09968566894531 101196.6484375 87.09971618652344 87202.8203125 99.93756866455078 50433.3125 101.9024429321289 50455.0625 103.29139709472656 47728.78515625 108.83939361572266 56936.4765625 108.99990844726562 50528.6171875 112.88921356201172 64768.41015625 124.56132507324219 53693.62890625 129.68919372558594 54165.5625 132.10206604003906 746887.25 136.3671112060547 56771.25 144.19732666015625 53079.9921875 154.4041748046875 57912.9296875 169.3080596923828 55619.7109375 175.85557556152344 66149.7421875 183.97373962402344 48866.0 243.89390563964844 56734.4921875 245.186279296875 126788.5703125 354.9034423828125 56270.109375 380.3890075683594 3533441.25 396.0762023925781 56225.125 402.3215637207031 59060.875 408.3709411621094 42003.109375 408.3840026855469 1802786.25 420.4129333496094 51828.92578125 432.7120361328125 53597.0234375 446.26910400390625 55520.40234375 498.7223815917969 53844.43359375 500.11175537109375 57994.12109375 524.8285522460938 52354.25390625 539.379150390625 81507.90625 550.966552734375 58632.2109375 552.6856689453125 55162.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW56 PEPMASS=556.504944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW56 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW56 SCANS=4693 ADDUCT=[M+NH3+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-00di-9203000000-27f0ec2fc32e5ada9b76 MS2_EXPLAINED_INTENSITY=0.9101 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.06040954589844 4006.40234375 60.08084487915039 14803.1201171875 61.010738372802734 8092.59375 62.98178482055664 9981.3876953125 66.46530151367188 2882.683349609375 67.05432891845703 8485.5361328125 67.10894775390625 3310.100830078125 67.8409194946289 3143.5029296875 69.0699234008789 8090.72119140625 70.06521606445312 168255.484375 71.06851959228516 9975.802734375 71.08564758300781 12340.3369140625 72.07809448242188 4459.2998046875 72.08084106445312 1209086.875 72.08316802978516 7131.91357421875 76.02163696289062 9292.3603515625 80.1741943359375 3120.648681640625 81.06990814208984 7925.7294921875 84.0444564819336 12069.4404296875 84.07933807373047 4777.689453125 84.08087158203125 65218.703125 86.09651184082031 452807.875 88.03937530517578 9434.6357421875 89.0597915649414 9420.5419921875 93.88021087646484 3584.6162109375 95.08567810058594 5846.59375 96.08077239990234 4015.7763671875 96.25668334960938 3296.71923828125 99.20277404785156 3725.094482421875 100.96835327148438 2958.617919921875 102.0550537109375 11112.2568359375 104.05298614501953 26885.705078125 105.0700454711914 8962.083984375 109.1014175415039 3902.1650390625 110.07140350341797 12377.3427734375 113.63165283203125 2977.906982421875 118.06532287597656 5552.6328125 118.0864486694336 73315.6328125 129.10247802734375 25879.98046875 129.27786254882812 3087.2578125 130.08648681640625 5410.74658203125 132.08091735839844 10702.0302734375 132.1021270751953 6138.81103515625 133.031982421875 16577.205078125 135.58486938476562 3514.868896484375 142.06520080566406 6074.61376953125 142.2017364501953 3398.550537109375 144.08091735839844 7803.5087890625 146.0602264404297 14616.7861328125 146.1177978515625 28113.8984375 147.06336975097656 5799.55126953125 147.07655334472656 6409.8828125 147.11289978027344 8064.48046875 147.12063598632812 3412.478271484375 148.06039428710938 5626.7373046875 150.05853271484375 71204.0390625 159.09182739257812 45153.6484375 160.09498596191406 3941.187255859375 170.06002807617188 4899.75 182.894775390625 3152.857177734375 186.12782287597656 8541.3779296875 187.08680725097656 3947.232666015625 187.1311798095703 7243.357421875 188.07083129882812 18085.431640625 189.073974609375 4933.33935546875 205.02621459960938 3415.22900390625 205.09730529785156 13229.037109375 206.67791748046875 3860.098876953125 217.15457153320312 6761.10791015625 261.1599426269531 5694.53759765625 294.0547790527344 3391.4072265625 352.7560729980469 3779.08837890625 360.5589904785156 3837.96435546875 364.3575439453125 11912.49609375 366.3735046386719 198725.828125 366.3849182128906 2603.260009765625 366.38885498046875 5589.65478515625 367.3763122558594 5916.6025390625 380.38897705078125 46650.05859375 392.35296630859375 7763.58740234375 394.3512268066406 9480.3818359375 394.3683776855469 544687.9375 395.37176513671875 11163.1357421875 408.38409423828125 43251.61328125 423.39385986328125 4691.87255859375 453.3846130371094 6940.76025390625 500.3926086425781 9484.9248046875 511.4468078613281 5997.8623046875 556.4140625 21668.623046875 556.4380493164062 17063.251953125 557.43310546875 10174.7373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW57 PEPMASS=554.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW57 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW57 SCANS=4036 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9700230000-b279c34203a855d3118d MS2_EXPLAINED_INTENSITY=0.8133 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.38764953613281 268709.90625 61.6101188659668 1540375.125 62.89598083496094 235609.296875 67.05435180664062 790886.5 69.06996154785156 1565202.875 70.06509399414062 395050.71875 71.08560943603516 518149.15625 71.85713195800781 268564.28125 74.72807312011719 286258.03125 84.07754516601562 292368.46875 84.07804107666016 600680.5625 84.0808334350586 67339216.0 86.09649658203125 16274135.0 89.11121368408203 273136.40625 90.128173828125 243203.84375 93.29493713378906 261887.546875 95.08557891845703 330372.75 101.10742950439453 1437527.0 106.8276138305664 288202.0 111.09178161621094 739432.75 112.07581329345703 971770.8125 121.31331634521484 280299.84375 123.71536254882812 269732.65625 125.96038818359375 266263.25 129.10243225097656 50502016.0 129.71548461914062 288281.25 130.08648681640625 5833803.0 147.1129608154297 9842392.0 156.9765167236328 251297.6875 180.96994018554688 286519.125 217.6456298828125 287621.40625 224.6449737548828 282529.5 260.197509765625 1284239.25 274.57720947265625 265819.53125 314.65631103515625 321433.625 333.6971435546875 270227.21875 405.38421630859375 2270935.25 408.3829345703125 410306.71875 423.3948974609375 16180301.0 423.4139404296875 396193.625 441.40576171875 2423741.75 508.48345947265625 388224.53125 515.0729370117188 279037.59375 536.4788818359375 1322872.875 537.059326171875 274436.9375 554.4894409179688 32922194.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW58 PEPMASS=554.489061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW58 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW58 SCANS=4086 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9700220000-53ca82792c9a468ce504 MS2_EXPLAINED_INTENSITY=0.8477 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.215126037597656 184191.578125 61.6101188659668 937631.5 62.548362731933594 206522.3125 63.61201095581055 177027.28125 66.03556823730469 241409.65625 67.05433654785156 715057.125 68.32685852050781 210363.375 69.06998443603516 635515.625 70.06514739990234 301590.84375 71.08561706542969 395154.53125 77.886474609375 200993.5 84.07752227783203 222277.375 84.0808334350586 64316980.0 84.0838623046875 319882.53125 84.08692169189453 229937.390625 84.09291076660156 182825.8125 85.06487274169922 311749.125 86.09649658203125 2563354.25 87.6724853515625 172394.75 91.38103485107422 179364.078125 95.08578491210938 264278.0 99.21675872802734 180466.234375 101.10747528076172 1783833.0 103.97537994384766 189005.875 111.09188079833984 999217.25 112.07579040527344 763535.5 118.31084442138672 178864.859375 120.07199096679688 172751.4375 121.16507720947266 197575.09375 124.44707489013672 185224.890625 128.36097717285156 192513.0 129.10243225097656 53296268.0 129.1086883544922 228670.84375 130.08639526367188 1172085.25 132.10215759277344 229061.390625 135.42965698242188 200437.84375 147.11294555664062 1118587.625 152.1434326171875 208888.578125 152.8329315185547 176666.546875 156.02378845214844 174429.5625 156.95872497558594 188452.609375 175.978271484375 179549.296875 197.165283203125 451527.03125 219.53515625 187530.984375 227.38845825195312 202316.890625 230.22328186035156 195756.4375 243.17056274414062 293245.375 260.1974792480469 874941.125 262.9177551269531 189269.671875 312.3258056640625 245573.65625 332.672119140625 212730.734375 405.3845520019531 2438022.25 423.39495849609375 16152759.0 423.4136657714844 473594.90625 441.4054260253906 2084838.875 518.46875 486383.78125 536.4784545898438 1084771.75 554.4896240234375 20168732.0 554.6001586914062 187776.9375 566.7386474609375 235000.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW59 PEPMASS=554.489485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW59 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW59 SCANS=4521 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-00di-9003000000-a3cfe9bebc0168d82bca MS2_EXPLAINED_INTENSITY=0.9059 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.89349365234375 24139.64453125 64.36674499511719 21039.107421875 66.0884780883789 20895.91015625 67.28488159179688 18282.6015625 68.63324737548828 21352.630859375 68.74189758300781 18872.400390625 69.06997680664062 31556.029296875 70.06519317626953 4700409.0 71.06859588623047 23648.388671875 84.08084106445312 226475.3125 85.40449523925781 21096.40234375 86.09652709960938 268111.6875 87.05537414550781 108806.2734375 89.24848937988281 25249.052734375 90.04484558105469 22570.263671875 92.9629135131836 19028.189453125 94.54373168945312 21494.50390625 99.27439880371094 20378.1640625 103.85152435302734 20820.908203125 104.78707122802734 19249.26953125 109.48170471191406 20303.5078125 121.1104965209961 19795.939453125 129.10240173339844 138597.0625 131.14730834960938 20834.91796875 137.47215270996094 24169.259765625 140.73757934570312 19106.869140625 146.11761474609375 40020.80078125 152.7928924560547 19816.927734375 171.50393676757812 21908.00390625 177.3271484375 19833.443359375 202.26593017578125 22124.138671875 206.5192108154297 19115.62890625 215.1393280029297 94787.8046875 312.8734130859375 22964.9296875 364.35784912109375 723258.625 370.08380126953125 23330.38671875 380.389404296875 25262.99609375 380.97802734375 20167.37109375 392.3525695800781 1130290.125 393.3573913574219 22111.40625 408.38275146484375 24113.369140625 423.3952941894531 38390.66796875 477.4053649902344 56832.00390625 509.4319152832031 199916.3125 554.39990234375 181118.890625 554.4899291992188 66075.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5A PEPMASS=557.434779 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5A SCANS=3631 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-0udi-2900000000-3d2aa11b68243cb0bfb5 MS2_EXPLAINED_INTENSITY=0.9337 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.562992095947266 52432.359375 59.925086975097656 51116.02734375 61.01071548461914 1235757.5 65.5665283203125 49443.80859375 67.05436706542969 219770.875 68.04957580566406 124444.984375 69.06996154785156 79369.390625 70.92566680908203 45903.04296875 71.08558654785156 399870.3125 74.02373504638672 68682.0703125 74.06008911132812 133421.59375 74.47998809814453 52969.49609375 74.84580993652344 43272.0625 75.60172271728516 44390.61328125 76.46654510498047 48080.45703125 81.0699234008789 283153.3125 83.08550262451172 103148.390625 84.04448699951172 218620.859375 84.04593658447266 44631.42578125 84.08082580566406 78178.78125 84.36071014404297 46569.88671875 85.10127258300781 227834.578125 87.02640533447266 223820.421875 88.03939819335938 88195.0546875 89.23047637939453 44943.5859375 89.956787109375 63959.2265625 91.10635375976562 53401.46875 91.79731750488281 50803.87890625 95.08562469482422 387691.15625 96.04450988769531 96340.6953125 96.74984741210938 43115.71484375 97.10128784179688 131987.65625 97.83064270019531 49473.59375 98.39375305175781 38965.07421875 99.32276916503906 46352.1328125 102.05514526367188 565860.625 104.052978515625 3616759.25 105.859130859375 45315.8359375 109.10131072998047 130980.515625 111.11701965332031 71716.796875 111.75155639648438 51773.359375 112.90927124023438 50652.6328125 113.07111358642578 1438477.125 117.09693145751953 55871.28515625 122.79544067382812 47248.21484375 123.11697387695312 61072.39453125 124.59275817871094 45717.4453125 124.90011596679688 46129.8515625 129.10252380371094 66217.6953125 130.04991149902344 78623.171875 133.031982421875 2675647.0 136.0396270751953 48518.5859375 136.2217254638672 46542.69921875 144.7456512451172 47825.06640625 148.06048583984375 84388.171875 150.05848693847656 10120720.0 150.34231567382812 49917.03125 159.0766143798828 559839.9375 161.0745849609375 242905.984375 164.28358459472656 49718.2265625 177.5899200439453 44679.6640625 189.0694122314453 137153.8125 190.49325561523438 48101.58203125 191.89085388183594 42857.77734375 207.0801239013672 748374.0625 220.1378631591797 43984.42578125 221.81280517578125 49837.484375 232.32350158691406 68374.59375 251.95590209960938 44867.88671875 295.3004150390625 102488.7734375 307.3531494140625 46237.44140625 309.9032287597656 41918.7578125 316.576904296875 45626.734375 324.3266296386719 251824.25 327.8323974609375 57634.734375 352.32135009765625 931643.375 410.3069763183594 48553.25 435.3565979003906 49773.20703125 453.36956787109375 195107.6875 501.37255859375 332780.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5B PEPMASS=557.435425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5B SCANS=3233 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-0040-9500110000-7d50adf38340a6910088 MS2_EXPLAINED_INTENSITY=0.8076 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.06044387817383 8768.029296875 59.30643081665039 8399.5361328125 60.04447555541992 71863.453125 60.05563735961914 47698.1796875 60.71631622314453 8253.408203125 61.01070785522461 443585.59375 61.93746566772461 42392.62890625 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130.09934997558594 34821.59375 130.1057586669922 428779.09375 130.1089630126953 17788.751953125 131.08984375 13930.3642578125 133.03195190429688 94029.96875 133.08595275878906 12366.2587890625 136.03948974609375 37521.98828125 137.13262939453125 15016.1650390625 139.086669921875 16529.943359375 144.3062286376953 10885.3857421875 146.20538330078125 8100.83984375 147.1129150390625 63411.609375 148.11619567871094 22279.609375 149.65231323242188 9799.4501953125 150.05845642089844 257420.109375 153.06597900390625 89675.046875 157.06106567382812 13675.8037109375 158.092529296875 35455.83984375 159.0587615966797 31557.91796875 159.09559631347656 10128.9345703125 170.09255981445312 22315.53125 175.11895751953125 19318.259765625 176.12254333496094 10870.033203125 182.04507446289062 12687.2197265625 184.0430450439453 11269.5546875 193.61387634277344 8238.4716796875 203.08509826660156 16528.767578125 205.064453125 8532.0244140625 206.15365600585938 8775.6474609375 206.95623779296875 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380435.125 417.28668212890625 8621.140625 423.39459228515625 82325.734375 424.3983154296875 478249.90625 425.4004821777344 22998.943359375 433.3424377441406 24665.779296875 439.90631103515625 7893.60400390625 442.4093933105469 16682.98046875 447.3585205078125 56387.3671875 495.3619689941406 125182.34375 532.7667236328125 13153.0126953125 539.4237670898438 45696.3515625 540.382080078125 15489.646484375 540.4078369140625 23168.958984375 557.4400024414062 887215.625 558.4447631835938 9643.7529296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5C PEPMASS=557.435425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5C SCANS=3099 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-053r-9400040000-c615b8c90f60a119d3c1 MS2_EXPLAINED_INTENSITY=0.6322 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044559478759766 12623.556640625 60.05569076538086 15471.3291015625 61.9375114440918 110612.6015625 61.938785552978516 47592.296875 63.93421173095703 9414.755859375 67.0542984008789 64235.83203125 69.07005310058594 14647.8369140625 70.02879333496094 56873.484375 70.06519317626953 360932.15625 71.03211212158203 15976.8056640625 71.04920196533203 37314.21875 71.06853485107422 65038.83203125 71.08560180664062 69601.9296875 72.08090209960938 28983.48828125 74.02375030517578 10545.673828125 75.83882141113281 9539.703125 81.0699462890625 39979.984375 82.06514739990234 12055.4609375 82.07329559326172 10740.1484375 83.06866455078125 9859.814453125 83.08568572998047 10832.7041015625 84.08082580566406 2609674.5 85.06490325927734 21388.578125 85.07792663574219 25176.462890625 85.08419799804688 562785.625 85.08686828613281 16120.8330078125 85.10128021240234 37754.68359375 88.03756713867188 15596.54296875 88.03938293457031 626143.875 88.04118347167969 17687.119140625 88.07576751708984 9371.3818359375 89.04275512695312 64965.07421875 89.05980682373047 18338.166015625 91.49127960205078 9140.4208984375 95.06043243408203 32447.361328125 95.08560943603516 34872.9765625 97.0761489868164 26800.33984375 98.02384185791016 14208.5849609375 101.10736083984375 37788.83203125 102.09146881103516 12643.4833984375 105.06997680664062 11362.86328125 106.050048828125 15981.9033203125 111.09174346923828 50999.86328125 112.08708190917969 111689.875 113.09033203125 22776.712890625 114.10271453857422 13665.4609375 115.0866928100586 41045.640625 116.07070922851562 28314.943359375 129.1024169921875 469524.78125 130.08642578125 595915.5625 130.09735107421875 20891.255859375 130.10585021972656 122082.125 130.1086883544922 19667.033203125 131.08978271484375 148117.15625 131.35887145996094 10663.8759765625 139.08660888671875 30369.734375 147.11297607421875 740968.625 148.1101837158203 22450.599609375 148.11630249023438 150342.65625 157.0972137451172 26201.0546875 157.771728515625 9066.982421875 158.09237670898438 34189.421875 175.11936950683594 18770.16015625 184.1079864501953 27262.5390625 209.09210205078125 28684.58203125 210.09547424316406 12755.2841796875 223.4225616455078 9975.9794921875 224.04029846191406 12104.4140625 226.11846923828125 40102.48046875 227.12197875976562 11218.8125 245.1129150390625 12336.455078125 262.14013671875 51792.58203125 263.1430969238281 43975.90234375 287.5936584472656 11257.9453125 305.09039306640625 10601.1943359375 313.3296203613281 19984.869140625 321.5970153808594 10063.9677734375 378.3738098144531 12289.828125 411.3289489746094 27793.71484375 442.4075622558594 16021.5927734375 452.4042663574219 12952.5869140625 453.3884582519531 11605.50390625 470.4147644042969 61618.46875 539.4249267578125 80160.1875 557.433837890625 2509412.5 557.488525390625 44354.51171875 558.4378662109375 20068.75 586.8104858398438 10051.3857421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5D PEPMASS=539.425171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5D SCANS=3919 ADDUCT=[M-H2O+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-00di-9002000000-d04036d202d7e1a3f89d MS2_EXPLAINED_INTENSITY=0.7331 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.87961959838867 22754.25 66.9166030883789 20293.912109375 68.04959869384766 24907.1015625 68.23848724365234 17276.96875 70.04942321777344 19050.095703125 70.06277465820312 35218.7578125 70.06514739990234 9702981.0 70.0680160522461 48027.38671875 70.08014678955078 20761.59375 70.13863372802734 21308.455078125 71.06224822998047 186385.171875 71.06854248046875 2294429.25 71.0713119506836 127880.28125 72.08081817626953 92654.8984375 78.13671875 15402.826171875 84.04447174072266 116057.875 84.07933044433594 29152.29296875 84.0808334350586 339429.375 89.40825653076172 17736.23828125 101.07107543945312 33068.81640625 107.21954345703125 18708.134765625 115.25608825683594 20096.453125 116.0401611328125 18241.556640625 121.47769927978516 17929.947265625 129.1024627685547 186740.125 129.32723999023438 17379.955078125 130.05003356933594 69699.96875 131.46377563476562 17595.208984375 147.0764617919922 102017.984375 148.07981872558594 22923.712890625 202.73971557617188 17665.99609375 226.11875915527344 46497.41015625 227.12168884277344 27113.265625 244.129638671875 115070.3515625 245.13294982910156 56032.0390625 267.38018798828125 19543.720703125 309.79998779296875 18156.34765625 314.2164611816406 18538.828125 319.5875549316406 17398.41015625 364.3576965332031 508393.34375 365.3611755371094 1363271.125 366.15106201171875 19309.64453125 392.3526611328125 415532.1875 393.3560485839844 1500225.375 410.3829040527344 27890.884765625 411.3233642578125 19209.404296875 416.1991882324219 20540.09765625 423.39569091796875 44737.1953125 454.8400573730469 20021.529296875 539.4049072265625 27263.046875 539.4263305664062 229586.84375 539.46142578125 80103.203125 540.47412109375 101948.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5E PEPMASS=573.462589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=OYQGWEOFBWFOCO-WXWREJFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5E SCANS=4911 ADDUCT=[M+H]+ EXACTMASS=572.45531 FORMULA=C35H60N2O4 SPLASH=splash10-00di-1900000000-39c5eafa37a0db510a4f MS2_EXPLAINED_INTENSITY=0.9654 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.30713653564453 41934.2578125 69.06995391845703 326385.09375 71.08558654785156 69534.828125 72.08081817626953 49445.13671875 74.8382339477539 36357.48046875 79.05424499511719 76081.375 79.98815155029297 35672.6796875 85.1012191772461 58432.9921875 86.09649658203125 4232343.5 86.09822082519531 57142.28515625 91.05438995361328 119324.6796875 93.06991577148438 473624.25 95.0492935180664 89927.359375 103.0543441772461 1368233.75 105.18962097167969 40273.125 105.79679107666016 39392.5703125 108.02164459228516 37277.68359375 117.76095581054688 38499.6328125 118.06553649902344 50840.65625 120.04620361328125 61284.1015625 120.0751724243164 114123.984375 120.0808334350586 24311320.0 120.08810424804688 68537.75 120.81182861328125 46626.53125 121.08418273925781 70184.671875 123.24998474121094 38690.359375 127.49088287353516 36122.65234375 129.97499084472656 45059.35546875 132.10206604003906 884839.8125 140.32704162597656 41228.4609375 154.15908813476562 38481.71875 163.93206787109375 34246.1484375 166.08642578125 356147.28125 181.01846313476562 39033.3125 208.99591064453125 50589.5390625 223.4481201171875 38836.375 225.34835815429688 46321.671875 227.39051818847656 58974.78125 233.16534423828125 86933.1015625 259.5465393066406 37997.22265625 279.1705322265625 120258.59375 314.6203308105469 44194.875 380.3891296386719 271953.75 392.3660583496094 43055.48828125 402.0265808105469 35188.79296875 408.3846435546875 207191.390625 414.3733215332031 1276406.125 442.36834716796875 999364.75 470.5939636230469 37621.73046875 496.64898681640625 40898.04296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5F PEPMASS=523.446878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5F SCANS=4636 ADDUCT=[M+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-00di-9001000000-02920fff09389d125a0c MS2_EXPLAINED_INTENSITY=0.9603 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.31966018676758 146054.390625 70.06246185302734 277495.28125 70.0628433227539 410219.59375 70.0651626586914 68505040.0 71.06861877441406 211611.1875 74.47997283935547 152371.65625 81.29174041748047 125716.578125 85.57571411132812 150464.234375 87.04542541503906 150557.5 90.44822692871094 137783.71875 117.61641693115234 126626.2734375 135.21005249023438 132014.84375 135.21322631835938 128511.2890625 142.5724334716797 113864.3203125 145.1820526123047 139372.4375 183.14952087402344 216539.515625 204.63937377929688 146199.65625 224.27944946289062 167977.921875 229.15484619140625 1409830.75 263.1318359375 151746.765625 289.1457214355469 134605.75 364.3576965332031 8483222.0 370.3343505859375 133607.5625 392.3528137207031 6847144.0 394.3971862792969 130075.953125 426.6549377441406 128289.0546875 428.8373107910156 164880.578125 442.31536865234375 158133.953125 513.5718383789062 129387.4765625 523.4471435546875 291710.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5G PEPMASS=540.473225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5G SCANS=3876 ADDUCT=[M+NH3+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-003r-9700220000-23566bbae307955403c8 MS2_EXPLAINED_INTENSITY=0.8374 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.21227264404297 119685.796875 60.05278015136719 741966.375 60.459190368652344 141457.234375 61.191715240478516 117456.7734375 61.669960021972656 141401.6875 61.97203826904297 123348.9375 63.21237564086914 122107.7734375 64.1495132446289 132887.0 66.15911102294922 138897.734375 66.73591613769531 122369.765625 67.05426788330078 635802.125 69.06993103027344 418895.75 69.0845718383789 145528.65625 70.0652084350586 316352.8125 70.10612487792969 126426.25 71.08558654785156 433033.21875 72.08082580566406 7675211.5 81.06985473632812 208880.03125 83.66936492919922 117741.5 84.07743072509766 180340.390625 84.08080291748047 43444784.0 85.06478118896484 212788.59375 86.23387908935547 128369.140625 94.06512451171875 161133.4375 95.08563232421875 227567.21875 101.10751342773438 773272.75 108.59475708007812 125051.140625 111.09178161621094 638345.375 112.07579803466797 661993.8125 118.08635711669922 176576.40625 120.45240020751953 117501.515625 129.10238647460938 34129292.0 130.08645629882812 3145960.5 144.2548828125 138622.59375 147.11294555664062 3905224.0 152.9697265625 129893.3046875 162.81509399414062 139297.984375 163.21316528320312 133955.953125 183.14935302734375 181048.0625 191.685791015625 145770.28125 206.36892700195312 154405.078125 217.56625366210938 131193.546875 226.8065185546875 168745.3125 229.1546173095703 265970.5 246.1638946533203 131049.2890625 246.18142700195312 639920.9375 263.7011413574219 133913.3125 276.65509033203125 130524.1171875 366.3728332519531 152382.609375 380.7107238769531 138980.109375 394.36865234375 136637.203125 405.384033203125 1572297.875 423.3757019042969 313869.96875 423.394775390625 10828777.0 423.41339111328125 160550.625 427.52056884765625 159724.859375 441.4054260253906 1583538.875 494.4688720703125 295950.25 522.4628295898438 671567.75 522.6708984375 149427.375 523.44677734375 323500.9375 540.4737548828125 17325484.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5H PEPMASS=505.436676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5H SCANS=4609 ADDUCT=[M-H2O+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-00di-5900010000-221806aea3eb18aaa5cf MS2_EXPLAINED_INTENSITY=0.8819 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.149723052978516 3406.7294921875 57.06992721557617 17578.50390625 57.90621566772461 3165.80859375 59.419715881347656 2799.9345703125 61.86300277709961 2608.9921875 67.05428314208984 8805.46875 68.73440551757812 3102.10791015625 69.04481506347656 4998.97509765625 69.06995391845703 4084.496826171875 70.06356048583984 3217.77685546875 70.0652084350586 340784.25 70.0670166015625 4240.26025390625 71.08560180664062 16102.0380859375 74.28577423095703 2749.480224609375 79.05432891845703 3753.067138671875 81.06993103027344 7220.060546875 84.22669219970703 2779.266357421875 85.10124206542969 3386.58154296875 87.04419708251953 4883.00927734375 89.05980682373047 24950.603515625 91.05441284179688 3486.458984375 92.87159729003906 3463.868408203125 93.07003021240234 6706.07421875 95.08570098876953 4086.381591796875 95.27247619628906 2626.147705078125 102.06754302978516 2735.041748046875 103.05435943603516 22377.283203125 105.722900390625 3247.178466796875 107.04945373535156 3855.646240234375 109.10140228271484 3461.670654296875 113.84181213378906 3276.74169921875 120.08099365234375 474072.90625 121.08441925048828 4338.46533203125 131.0493621826172 9594.6796875 133.08612060546875 9551.04296875 139.6065216064453 3337.34130859375 148.34521484375 3271.16357421875 149.05970764160156 4022.000732421875 166.0864715576172 265657.375 166.0911865234375 4803.810546875 177.11224365234375 5533.39501953125 200.3223876953125 2924.230224609375 210.28109741210938 3029.417724609375 229.83724975585938 3526.519775390625 230.26300048828125 2973.966552734375 243.1517791748047 3536.893310546875 251.69564819335938 2893.33642578125 275.14385986328125 3164.612060546875 279.7280578613281 3268.801513671875 354.63165283203125 3063.693603515625 364.35791015625 38096.7578125 392.3526916503906 40462.16015625 396.4051513671875 3030.319580078125 401.22772216796875 3066.61083984375 409.8210144042969 4951.07470703125 414.3728942871094 6240.119140625 442.36981201171875 3340.408447265625 450.98577880859375 3281.33544921875 460.37908935546875 68911.6796875 505.3463134765625 57491.08203125 505.3985595703125 29582.611328125 505.5105285644531 6582.98388671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5I PEPMASS=513.426432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5I SCANS=4376 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-01p9-9101000000-2e797a06ba9131486f33 MS2_EXPLAINED_INTENSITY=0.9611 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.43021011352539 27456.322265625 55.05429458618164 30373.861328125 56.04957962036133 60542.6875 56.90153503417969 21709.478515625 57.06993865966797 146712.875 57.76884078979492 22107.771484375 58.14338684082031 26389.767578125 58.346046447753906 24274.953125 58.482398986816406 24446.119140625 60.044471740722656 3314217.75 60.04581832885742 49688.39453125 67.05435943603516 58517.2890625 69.06995391845703 278770.21875 70.0652084350586 41250.12109375 71.0855941772461 64005.96875 72.08084869384766 441428.375 74.06010437011719 561593.5625 78.64189147949219 22493.23046875 81.06998443603516 66672.953125 84.04436492919922 31896.396484375 85.10125732421875 60376.94921875 86.09649658203125 5846253.5 87.0553970336914 68126.1953125 93.15776824951172 21301.72265625 93.2882080078125 25609.6015625 95.08562469482422 63523.67578125 95.8487548828125 22597.78515625 97.25469207763672 23683.341796875 116.98828887939453 22702.7734375 117.62982940673828 24317.4453125 118.08659362792969 28545.8515625 119.68269348144531 23166.685546875 124.90602111816406 22364.908203125 128.10720825195312 31421.87109375 132.1020965576172 1874885.625 133.0214080810547 21712.845703125 146.06021118164062 30838.546875 155.11807250976562 85141.578125 173.12872314453125 197620.34375 175.74415588378906 26786.46875 178.6489715576172 26003.39453125 188.6576385498047 20410.455078125 194.45755004882812 24980.708984375 201.1236572265625 91255.3359375 203.72756958007812 20331.93359375 219.0771484375 23527.333984375 219.13424682617188 213185.203125 241.2480926513672 21559.294921875 242.63681030273438 25263.59765625 259.9499206542969 22246.8671875 278.512939453125 23899.501953125 336.3266296386719 42105.78515625 352.3214416503906 45588.72265625 354.3373107910156 220191.1875 364.32122802734375 40222.0703125 366.37396240234375 40148.2734375 368.35260009765625 79527.3984375 380.388671875 271884.09375 382.3320007324219 838412.9375 394.368408203125 30153.1953125 396.34722900390625 78963.96875 408.38360595703125 214204.84375 448.53326416015625 21711.544921875 495.3939208984375 41679.47265625 495.416015625 645562.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5J PEPMASS=513.426575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5J SCANS=4226 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-9301700000-98bc38570bf2e59c827c MS2_EXPLAINED_INTENSITY=0.947 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.046363830566406 187553.84375 55.05424880981445 24130.4140625 55.364845275878906 16316.1181640625 56.04957580566406 30818.44140625 57.06996536254883 123089.125 59.19792938232422 15923.5087890625 60.04447937011719 1252493.0 62.713619232177734 16556.39453125 63.33557891845703 16684.4609375 63.43922424316406 15591.0400390625 65.19230651855469 17115.7265625 66.02722930908203 15749.77734375 67.05435943603516 50429.3125 68.04954528808594 63227.99609375 69.06995391845703 239456.75 69.26959991455078 18125.755859375 69.83733367919922 19000.384765625 69.99666595458984 14889.1787109375 70.0288314819336 22274.498046875 70.0652084350586 398872.78125 71.08561706542969 61068.38671875 72.08088684082031 95304.21875 72.08203887939453 13522.416015625 74.02372741699219 28698.541015625 74.0601577758789 52199.5546875 74.39677429199219 15026.4912109375 81.0699234008789 64560.22265625 82.02885437011719 73475.546875 82.03776550292969 16571.203125 83.0855712890625 42146.95703125 84.04440307617188 18327.12890625 84.08084869384766 175870.90625 86.09651947021484 1614464.0 87.05542755126953 20178.337890625 88.03939056396484 58044.7578125 89.059814453125 19493.0 93.06990814208984 28078.7890625 95.08564758300781 109176.5859375 97.10130310058594 28357.009765625 98.09657287597656 157850.53125 100.0393295288086 31767.814453125 104.94115447998047 16317.0205078125 105.07001495361328 33371.80078125 106.12825775146484 15395.5029296875 107.28915405273438 14627.1875 108.0809097290039 24527.685546875 110.09662628173828 221796.046875 118.08644104003906 25202.2578125 127.12319946289062 167666.765625 128.1072998046875 45743.99609375 130.08642578125 24184.599609375 132.10211181640625 521540.375 132.1410369873047 15763.0751953125 138.0915985107422 116858.90625 142.6895294189453 14108.896484375 144.10211181640625 22339.638671875 146.28025817871094 13813.9560546875 155.1180877685547 120690.875 156.10215759277344 62927.25 168.47789001464844 19444.640625 173.12872314453125 132931.875 177.1126708984375 16963.595703125 179.70079040527344 14902.138671875 181.2262420654297 14690.64453125 191.56736755371094 14678.2890625 192.16419982910156 14613.2490234375 195.0987091064453 15541.884765625 196.4143524169922 15942.1884765625 200.02096557617188 16268.7685546875 201.1235809326172 45175.55078125 202.4838104248047 16311.6142578125 219.13418579101562 77293.1953125 232.66958618164062 15787.9287109375 248.30929565429688 17042.12109375 282.9244384765625 16305.7138671875 308.3316345214844 83641.578125 320.3318786621094 43353.1015625 336.32659912109375 286800.21875 344.1564025878906 16326.53125 352.3214111328125 140752.78125 354.33685302734375 43460.98046875 364.32220458984375 17366.439453125 364.3575134277344 26858.845703125 381.34906005859375 24361.0625 382.331787109375 163633.546875 449.4107666015625 152623.578125 475.3714294433594 18922.572265625 495.4161682128906 4252412.0 496.4195556640625 93085.0390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5K PEPMASS=513.426511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5K SCANS=4302 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9102000000-516491d994410772eed8 MS2_EXPLAINED_INTENSITY=0.9724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.63851547241211 21139.0703125 55.04634475708008 51682.1328125 55.05429458618164 238239.84375 56.0495491027832 612980.625 57.03358840942383 87052.3359375 57.06993865966797 160642.71875 58.06523513793945 50545.4765625 60.04448699951172 110668.0546875 67.05432891845703 68102.8359375 68.04946899414062 23807.025390625 69.0699691772461 69979.078125 70.06521606445312 108348.375 71.08558654785156 104947.875 72.08084106445312 3394798.5 73.79112243652344 27734.51171875 74.06010437011719 5013286.5 75.04418182373047 44641.72265625 81.07000732421875 81786.2265625 83.08561706542969 37465.46484375 84.04448699951172 32519.716796875 84.08089447021484 40448.140625 85.10136413574219 72751.0859375 86.09650421142578 1476714.875 86.09825897216797 37159.65625 95.08566284179688 114229.8828125 98.09660339355469 55978.74609375 101.07100677490234 36003.49609375 102.05518341064453 38767.67578125 109.10132598876953 35159.32421875 110.09661102294922 42033.85546875 111.81941223144531 23216.419921875 113.14754486083984 25605.302734375 116.03430938720703 28601.1640625 118.08645629882812 789807.625 120.06575012207031 126727.6328125 129.19444274902344 22659.998046875 132.10226440429688 45332.80859375 135.21205139160156 24354.29296875 138.0916290283203 52359.890625 155.11813354492188 48612.0 156.7370147705078 22804.71484375 173.12879943847656 75348.1484375 189.97506713867188 22443.373046875 191.61825561523438 21130.01171875 201.1234893798828 197576.125 201.96136474609375 24147.572265625 219.13406372070312 119493.421875 227.39109802246094 22113.908203125 261.0806884765625 23590.951171875 275.5357360839844 22639.189453125 275.6718444824219 21593.283203125 295.2997131347656 23309.419921875 315.2524719238281 21839.119140625 336.32623291015625 47500.1484375 349.7662658691406 23767.5390625 350.34210205078125 65176.1640625 352.3217468261719 91078.8671875 366.3732604980469 197832.8125 368.3526306152344 1251779.0 378.3368835449219 98278.671875 380.3890380859375 78471.4375 389.9058532714844 22904.1171875 394.3688049316406 139963.53125 396.3476257324219 1090243.25 405.0308532714844 25112.5625 408.38458251953125 61987.51171875 464.6067810058594 22971.15234375 495.41607666015625 1146468.625 496.41802978515625 26024.435546875 500.17266845703125 25080.583984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5L PEPMASS=495.415795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5L SCANS=5058 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-6200900000-2dadf79e5d394da71dfa MS2_EXPLAINED_INTENSITY=0.5048 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04632568359375 67714.5 55.054283142089844 63547.3671875 56.04954528808594 89212.7421875 56.5342903137207 3397.854248046875 57.033565521240234 20182.736328125 57.06995391845703 74543.96875 58.0651969909668 239598.09375 59.049217224121094 7015.97314453125 67.05427551269531 27605.044921875 68.04951477050781 5401.16552734375 69.06988525390625 20590.9609375 70.06521606445312 17734.44921875 71.0855712890625 33932.64453125 72.06822204589844 5494.67333984375 72.08084106445312 179508.9375 74.06008911132812 6829.90576171875 75.04405212402344 16340.78515625 79.0542984008789 5365.513671875 79.37060546875 4128.90869140625 79.40392303466797 3699.23779296875 81.06993103027344 43224.8359375 82.06515502929688 13781.9853515625 83.06044006347656 3973.822021484375 83.0855484008789 14046.9853515625 84.04447174072266 37903.9921875 84.0807876586914 5764.25 85.10123443603516 10856.2119140625 86.06010437011719 7034.99462890625 86.09651184082031 7344.35009765625 93.06993865966797 7961.6572265625 95.07295989990234 8133.83935546875 95.08560180664062 29590.90625 96.08084106445312 5671.22265625 98.0601806640625 30437.349609375 98.0965347290039 172088.0 99.09171295166016 3907.076171875 100.07567596435547 4434.380859375 105.06978607177734 4454.005859375 108.0809555053711 27440.732421875 109.10131072998047 8767.1181640625 110.09657287597656 83622.5859375 112.0757827758789 15080.1396484375 112.11228942871094 23776.39453125 116.07071685791016 6504.9111328125 116.10713195800781 9699.79296875 118.08643341064453 18908.193359375 120.08061218261719 3609.03125 127.12311553955078 42710.25 138.0915069580078 29010.076171875 144.1020050048828 65932.1640625 151.83641052246094 3161.878662109375 155.11802673339844 51907.84375 156.10205078125 8760.65234375 163.7880859375 4041.050537109375 171.52684020996094 3567.88623046875 174.58172607421875 3377.65234375 183.11294555664062 4072.337646484375 189.14797973632812 3591.51708984375 201.1237335205078 14027.9111328125 291.8130187988281 3576.10888671875 306.31549072265625 4604.1494140625 316.080810546875 3423.308349609375 322.34716796875 13471.611328125 334.347412109375 12917.359375 350.342041015625 85898.8671875 352.3211975097656 15372.103515625 408.0160217285156 3397.861083984375 421.4149475097656 4842.796875 449.4103698730469 49353.37109375 495.3679504394531 11606.599609375 495.41595458984375 1654651.625 495.5691833496094 7176.75 496.41986083984375 22493.365234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5M PEPMASS=495.415753 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5M SCANS=4247 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-7201900000-5bc07e14e9cf5df9a603 MS2_EXPLAINED_INTENSITY=0.5292 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.19496536254883 17954.306640625 55.04633331298828 392555.875 55.05429458618164 313130.28125 56.04954147338867 512662.0625 57.0335578918457 178888.859375 57.06993865966797 463641.5625 58.065189361572266 1324406.75 59.04927444458008 29389.84765625 65.55354309082031 19770.806640625 67.05426788330078 159683.375 67.40808868408203 17687.453125 68.04949951171875 65189.78125 68.24459075927734 18232.3828125 69.01103973388672 18362.255859375 69.06993103027344 254782.296875 70.06517791748047 177854.296875 71.06861877441406 19118.787109375 71.0855712890625 257748.859375 72.0682144165039 34098.94140625 72.08084106445312 1184388.25 74.0600814819336 36719.9453125 75.0440902709961 57783.72265625 75.5620346069336 20456.751953125 79.0542984008789 43168.03125 79.4482421875 19843.875 81.0699462890625 245142.984375 82.02873992919922 75159.8515625 82.06517028808594 79008.4453125 82.43714141845703 18959.984375 83.06053161621094 22576.125 83.08556365966797 110096.0859375 84.0444564819336 141819.84375 84.08085632324219 156183.71875 85.10120391845703 112596.4609375 86.06006622314453 30118.14453125 86.09648132324219 208594.90625 88.03932189941406 56063.8828125 90.92179107666016 18778.712890625 91.05426025390625 25242.8046875 91.29671478271484 18921.9296875 93.0699234008789 68585.5 94.0653076171875 20693.419921875 95.07310485839844 19401.26953125 95.08560943603516 227851.5 95.95892333984375 16707.529296875 96.04448699951172 18014.685546875 96.08091735839844 36094.5234375 97.10127258300781 62158.0859375 98.06010437011719 222529.828125 98.09652709960938 1075699.875 99.0917739868164 41802.2578125 100.0393295288086 17181.58203125 100.07575988769531 21890.28125 101.27113342285156 16706.55859375 102.05493927001953 20770.205078125 108.08084106445312 145279.21875 108.26718139648438 18582.5 109.10130310058594 59554.45703125 110.09654235839844 575772.125 112.07585144042969 95463.859375 112.11224365234375 164773.03125 116.07075500488281 77711.734375 116.107177734375 104285.0859375 116.74043273925781 17770.732421875 118.08631896972656 66703.90625 124.11231994628906 18050.015625 127.1231460571289 383252.34375 131.93154907226562 17680.69140625 133.26544189453125 19662.962890625 135.09967041015625 17317.78125 138.0914306640625 271103.21875 143.8772430419922 17449.8515625 144.10206604003906 370714.40625 144.1056365966797 22356.5625 148.09762573242188 16663.0546875 154.3095245361328 18859.53125 155.11424255371094 32266.609375 155.11802673339844 399497.03125 156.10214233398438 87005.921875 157.83416748046875 16456.421875 162.00823974609375 19937.103515625 165.87734985351562 21312.251953125 168.35269165039062 16028.0166015625 201.1236114501953 151633.640625 214.40426635742188 18068.349609375 238.6971893310547 19442.62109375 241.84884643554688 17748.08203125 302.6186828613281 19356.6171875 306.5426330566406 18503.84375 308.3313293457031 30747.923828125 320.3318786621094 32290.896484375 322.34698486328125 83852.5859375 334.310791015625 29648.83203125 334.34716796875 112401.3515625 336.3263244628906 210246.359375 350.3420715332031 542054.125 351.3372497558594 25666.0859375 352.3211364746094 147265.375 360.374267578125 20260.697265625 406.12994384765625 17492.64453125 421.4157409667969 42829.9921875 438.9635314941406 17944.14453125 444.2555847167969 17849.8671875 449.41070556640625 422206.9375 461.2635498046875 19560.16796875 489.4338684082031 20982.83203125 495.3678894042969 63071.03515625 495.3761291503906 32414.46875 495.4159240722656 10046184.0 495.4648132324219 56518.22265625 496.41943359375 265647.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5N PEPMASS=495.415856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5N SCANS=4492 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9001000000-2bcf4691ef390e0592b9 MS2_EXPLAINED_INTENSITY=0.8803 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.87167739868164 6971.3525390625 53.648536682128906 8165.794921875 55.04631805419922 15796.7236328125 55.05436325073242 12214.0380859375 55.706661224365234 7936.80517578125 56.049564361572266 23472.109375 56.06988525390625 8096.2314453125 57.06993865966797 36450.18359375 58.06517028808594 48064.97265625 59.61131286621094 9590.8271484375 61.11088562011719 7033.3486328125 63.98924255371094 6668.85791015625 67.05426788330078 9860.689453125 68.04951477050781 20165.1875 68.40834045410156 6725.5625 68.79107666015625 7716.2275390625 69.06990814208984 12194.76171875 70.06095123291016 7655.4619140625 70.06229400634766 7296.2421875 70.062744140625 8331.8271484375 70.06514739990234 4048636.5 70.06785583496094 22677.65625 70.0686264038086 9326.3310546875 70.33293914794922 7333.97314453125 71.06848907470703 13063.578125 71.08554077148438 24814.203125 72.08082580566406 71765.3984375 72.86642456054688 7268.6533203125 74.21238708496094 7039.12548828125 79.1052017211914 10133.236328125 79.50212860107422 6849.416015625 81.06990814208984 21736.765625 84.04441833496094 10905.06640625 85.06391906738281 9388.8779296875 85.10123443603516 15656.4609375 86.09648132324219 17258.423828125 88.50244140625 9448.4794921875 95.08553314208984 9680.0263671875 98.05994415283203 8642.8984375 98.09661102294922 39281.1953125 98.0982437133789 8390.3154296875 100.65522003173828 7289.5634765625 101.99659729003906 6704.11865234375 106.55406951904297 7098.38720703125 110.09652709960938 13125.884765625 111.20930480957031 7493.08447265625 115.85946655273438 8546.2958984375 119.51355743408203 7079.138671875 120.19880676269531 6807.77685546875 126.53744506835938 7188.6484375 136.0048065185547 7545.7841796875 144.1019744873047 16748.634765625 147.0780029296875 7243.59375 155.117919921875 12817.6240234375 175.96884155273438 9211.703125 194.19578552246094 7712.7822265625 201.1234588623047 80674.4140625 203.43882751464844 7504.32861328125 203.84555053710938 6741.1005859375 237.43617248535156 6871.32275390625 297.155029296875 8999.646484375 350.34185791015625 17465.8671875 364.3576354980469 464528.15625 365.361083984375 8439.9365234375 392.35260009765625 333678.125 436.5192565917969 8055.42138671875 449.41339111328125 12585.892578125 495.41595458984375 384031.5625 516.4447021484375 8603.982421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5O PEPMASS=527.441866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5O SCANS=4471 ADDUCT=[M+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00dr-9102000000-fc206833e772f502559d MS2_EXPLAINED_INTENSITY=0.9752 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 1359871.375 56.60363006591797 79064.34375 57.03351974487305 158357.625 57.06991958618164 386457.96875 58.065155029296875 262471.25 60.43504333496094 63782.93359375 60.49040985107422 72264.328125 64.38314819335938 75071.3203125 67.05424499511719 163755.484375 69.06993103027344 1127552.5 70.25560760498047 70644.1875 70.4523696899414 78338.53125 71.0855941772461 325521.34375 74.06008911132812 15784352.0 74.06245422363281 113689.8203125 75.04409790039062 190927.53125 81.06988525390625 303856.0625 83.08555603027344 176909.171875 84.04440307617188 141651.46875 85.1011962890625 259105.53125 85.27299499511719 83943.6640625 86.09648895263672 13445565.0 94.5115966796875 84940.7109375 95.0855712890625 198220.234375 97.10133361816406 108055.953125 101.07096862792969 149506.53125 102.05501556396484 125820.9453125 109.1014175415039 144582.0 120.06568908691406 527274.5625 124.11248016357422 69646.1484375 126.60658264160156 70082.515625 130.05006408691406 96824.859375 132.1020965576172 2974513.25 142.1227264404297 73571.765625 169.13409423828125 89753.0625 187.14434814453125 179074.546875 204.94810485839844 66420.8984375 215.1393280029297 273751.78125 226.14202880859375 70587.6171875 233.14987182617188 236574.640625 244.82095336914062 70510.765625 281.66265869140625 66032.90625 352.322021484375 198201.171875 368.3525695800781 3299806.25 378.3368225097656 137266.71875 380.38922119140625 865215.875 391.3219909667969 78606.46875 396.34759521484375 3517193.5 408.3840637207031 667360.0625 501.07098388671875 69765.4375 509.4317932128906 1526767.0 519.7153930664062 67367.0546875 527.3875732421875 133859.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5P PEPMASS=549.424054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5P SCANS=4466 ADDUCT=[M+Na]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0002-0000090000-38caec584053c7f7ee42 MS2_EXPLAINED_INTENSITY=0.1155 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.74388885498047 8267.5009765625 61.047271728515625 171598.234375 62.66456985473633 9131.84375 70.06517791748047 16887.943359375 72.08088684082031 19455.458984375 72.60408020019531 8151.64990234375 73.0281982421875 8081.96826171875 83.06034088134766 16256.7744140625 86.09646606445312 9780.205078125 88.00871276855469 8772.6318359375 89.05982208251953 38372.37109375 92.5638656616211 9633.9111328125 102.2962646484375 7340.37744140625 110.07142639160156 138868.734375 118.26582336425781 8358.3125 124.03697967529297 15077.8623046875 133.08628845214844 15896.197265625 133.62806701660156 7611.349609375 142.047607421875 176164.5 152.50807189941406 7309.3828125 154.0839385986328 9509.7158203125 156.07691955566406 86809.453125 168.78897094726562 8989.4990234375 207.83966064453125 9082.78515625 227.3905029296875 8806.9658203125 237.12161254882812 12514.0009765625 238.41465759277344 8544.8818359375 266.7900695800781 9327.890625 273.5819396972656 10216.533203125 292.7569580078125 9162.5185546875 373.3224182128906 9451.2900390625 417.7223205566406 10049.4814453125 418.32965087890625 31297.80859375 432.35821533203125 16114.390625 436.34002685546875 129445.1796875 487.4252014160156 11500.580078125 531.4136352539062 31748.794921875 549.4240112304688 4503268.5 550.4268188476562 46766.97265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5Q PEPMASS=509.431258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5Q SCANS=4526 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00di-9002000000-f7d994c691ba7d3d2615 MS2_EXPLAINED_INTENSITY=0.9634 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05431365966797 128385.25 68.04960632324219 175221.734375 70.0651626586914 56311360.0 70.06787872314453 267943.15625 71.06854248046875 126340.0625 71.08561706542969 253798.125 76.37528228759766 132569.71875 86.09651184082031 706419.3125 95.37347412109375 136655.53125 107.66099548339844 120325.875 124.53939819335938 122940.2734375 128.43116760253906 121211.65625 141.85215759277344 109044.625 163.65408325195312 139013.875 169.13365173339844 239881.59375 193.9100799560547 110694.0546875 215.1391143798828 1200382.625 246.0869598388672 129348.0703125 265.112060546875 121144.75 306.27740478515625 114302.0703125 364.3578186035156 6938279.5 381.9510498046875 117447.2109375 392.3526916503906 6040730.5 402.9409484863281 115307.4765625 509.431640625 991472.6875 536.2282104492188 139209.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5R PEPMASS=509.431514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5R SCANS=4427 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0a4i-7201090000-ca6a8e087588d8d1b242 MS2_EXPLAINED_INTENSITY=0.545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054256439208984 111866.7265625 56.04954528808594 720430.0625 56.6036376953125 551257.6875 57.0335693359375 183562.953125 57.0699462890625 626213.4375 58.063873291015625 26427.68359375 58.06520080566406 2071648.5 58.86260986328125 22554.77734375 59.00846481323242 28294.474609375 59.04921340942383 34537.33203125 59.64687728881836 25801.43359375 59.78289031982422 26347.9765625 63.863670349121094 29061.029296875 67.05429077148438 205225.828125 68.0495834350586 137304.375 69.06993865966797 718341.0625 70.02882385253906 43773.97265625 70.06519317626953 1977307.625 70.0670166015625 31948.212890625 71.08557891845703 341418.9375 72.06824493408203 82170.2421875 74.02371978759766 147117.015625 74.78715515136719 25244.734375 75.04412078857422 93334.203125 75.0958023071289 24324.51171875 76.5439453125 29172.19921875 79.05425262451172 26889.669921875 81.0699234008789 211812.484375 82.0651626586914 118244.609375 83.08560943603516 156958.34375 84.0444564819336 356626.09375 84.08085632324219 158846.453125 85.02851104736328 35213.00390625 85.10120391845703 171720.078125 86.06013488769531 34180.828125 86.09649658203125 1968075.375 86.09828186035156 53594.49609375 91.23881530761719 23823.880859375 95.08560943603516 228127.046875 96.0444564819336 61165.35546875 96.08084106445312 53752.07421875 97.10124969482422 59646.421875 98.09652709960938 27651.08203125 99.7397689819336 27161.2421875 101.07105255126953 32150.12890625 102.05499267578125 130465.765625 107.08565521240234 85420.71875 109.08877563476562 42535.25 109.1014175415039 68825.3515625 112.07588195800781 157326.421875 112.11222839355469 1013573.8125 113.07110595703125 45046.625 113.10753631591797 81479.0390625 122.09664916992188 145617.34375 123.3185043334961 23932.865234375 124.11227416992188 568202.6875 124.28238677978516 28430.5390625 126.091552734375 34132.7734375 126.12792205810547 268813.75 130.04998779296875 80896.875 130.08644104003906 39894.62890625 130.1228485107422 81809.0234375 132.10195922851562 162756.734375 139.26283264160156 23089.9140625 141.13877868652344 422141.0 152.10723876953125 127295.1953125 158.11767578125 602944.8125 169.1337127685547 403112.96875 170.1176300048828 54869.34765625 201.27967834472656 26438.384765625 215.13919067382812 286854.1875 251.75367736816406 30617.134765625 289.7393798828125 27877.1484375 303.29541015625 24979.578125 322.3470458984375 81736.4921875 334.3109130859375 28074.0390625 334.3471984863281 213072.75 350.342041015625 840354.6875 351.3371887207031 42698.37890625 352.3209228515625 139657.328125 364.3575439453125 162444.5 378.33624267578125 29230.357421875 380.38885498046875 64259.5625 392.3524169921875 111950.234375 396.3480529785156 34874.25 435.431396484375 75575.90625 463.426025390625 466471.40625 463.44488525390625 49827.92578125 465.4060974121094 30855.39453125 491.4232482910156 34266.03125 509.3816833496094 89372.7109375 509.3909912109375 54776.44921875 509.4316101074219 13890147.0 509.4810485839844 60139.51953125 510.4350280761719 154519.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5S PEPMASS=589.457732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5S SCANS=4391 ADDUCT=[M+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-000i-4900100000-e92837602096c57a1360 MS2_EXPLAINED_INTENSITY=0.9685 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.00082397460938 91571.0078125 67.27609252929688 79599.5859375 68.19337463378906 83800.6015625 69.06993865966797 171827.0 71.08553314208984 81384.03125 78.3750991821289 76533.859375 80.84984588623047 83841.6328125 81.06989288330078 97052.28125 81.69850158691406 77710.7890625 84.08086395263672 93107.90625 86.09650421142578 10265254.0 86.09817504882812 93230.7890625 89.76786041259766 84958.1015625 91.05431365966797 5280411.5 95.08565521240234 135943.765625 96.95896911621094 85411.1953125 97.4012222290039 78127.40625 102.0550308227539 102327.546875 107.04928588867188 124424.84375 109.06487274169922 124459.828125 114.42845153808594 77158.4453125 118.06533813476562 366917.53125 119.04933166503906 4046766.0 120.0809097290039 201522.921875 123.0442886352539 299648.1875 132.1020965576172 1125681.375 136.06881713867188 136415.40625 136.07583618164062 26281816.0 147.044189453125 96874.3046875 148.42669677734375 87664.8046875 159.20806884765625 90005.9453125 165.05479431152344 502832.375 170.52923583984375 80952.0859375 182.0813446044922 1149491.25 208.3416748046875 88813.1015625 227.38690185546875 100810.34375 249.16075134277344 100045.015625 286.70782470703125 87136.9453125 295.1655578613281 256758.15625 298.0273742675781 79019.3984375 339.1845397949219 81596.1640625 346.7236633300781 93973.4453125 373.96881103515625 95000.78125 380.38922119140625 849702.9375 381.1102294921875 93649.0 408.3839111328125 917948.6875 430.3682861328125 2927423.5 430.38714599609375 163229.28125 458.3634948730469 1232799.875 552.0859985351562 90437.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5T PEPMASS=606.484253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5T SCANS=4358 ADDUCT=[M+NH3+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-00di-3901010000-a4dedb27b71584b3ad94 MS2_EXPLAINED_INTENSITY=0.9237 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.26699829101562 8228.4150390625 68.92683410644531 9128.591796875 70.06517791748047 32140.400390625 71.08555603027344 25650.19921875 71.47635650634766 8301.2841796875 72.08084106445312 106823.4453125 72.36974334716797 7837.484375 73.08414459228516 16332.654296875 74.06008911132812 637912.9375 75.34837341308594 9838.1015625 75.97061920166016 7925.48828125 76.0215835571289 19483.724609375 78.3313217163086 8239.9873046875 78.4361572265625 8046.70263671875 78.5270767211914 8200.962890625 81.06989288330078 15830.365234375 83.06044006347656 33928.83203125 84.04444885253906 19715.115234375 87.10769653320312 8878.9873046875 88.37074279785156 8095.9228515625 90.53329467773438 8259.4189453125 91.05438232421875 17783.626953125 93.04485321044922 17657.171875 93.06993865966797 32029.669921875 95.06038665771484 35721.40234375 95.08564758300781 24151.12890625 101.21836853027344 9151.509765625 102.05509185791016 16970.263671875 103.05440521240234 95020.4140625 106.92353057861328 8115.23779296875 107.04927062988281 14399.7861328125 107.45794677734375 9865.6640625 108.3287124633789 9319.6416015625 110.07140350341797 509818.09375 111.06853485107422 13574.1298828125 111.07481384277344 82449.6015625 119.3580551147461 11579.0537109375 120.06563568115234 41456.41796875 120.08094787597656 1754551.375 130.0496368408203 11256.3203125 131.04949951171875 13053.779296875 138.9336700439453 9620.708984375 156.07691955566406 278722.65625 157.08016967773438 51419.47265625 166.08641052246094 344588.78125 180.2454071044922 8690.6279296875 180.4148712158203 9392.892578125 213.6142120361328 8415.3154296875 249.12353515625 13663.2763671875 314.46759033203125 10582.2412109375 324.15460205078125 9064.4736328125 352.32147216796875 12878.490234375 368.3525085449219 111576.484375 396.3475341796875 309930.375 397.4071350097656 8616.7421875 401.30755615234375 10625.611328125 414.3735656738281 81291.328125 442.3681945800781 169940.65625 469.4127502441406 10816.044921875 476.5601501464844 10013.9248046875 499.24908447265625 9737.8681640625 532.4299926757812 18023.59765625 543.4158325195312 199854.375 549.4371337890625 50879.53125 550.44091796875 348006.1875 562.3682861328125 8889.927734375 606.3953247070312 17723.310546875 606.4248046875 12917.0029296875 606.4712524414062 32751.072265625 606.5001831054688 12709.3369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5U PEPMASS=525.462619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5U SCANS=4851 ADDUCT=[M+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0079-9001000000-8ddf150f0e0bf3a24d76 MS2_EXPLAINED_INTENSITY=0.966 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0573616027832 43878.63671875 57.069969177246094 54518.765625 60.92618179321289 29319.5 69.0699462890625 786249.0 69.79341888427734 28136.376953125 70.02424621582031 27858.466796875 70.0651626586914 87806.390625 71.08556365966797 51916.1171875 72.08081817626953 5226887.0 72.81195068359375 26515.455078125 77.35164642333984 27702.8515625 78.7173080444336 29051.244140625 84.66474914550781 29788.041015625 85.1011962890625 27401.060546875 86.0964584350586 9113042.0 86.0996322631836 33114.3828125 88.31588745117188 32291.2421875 91.87444305419922 28122.0078125 94.77346801757812 30726.837890625 95.08554077148438 52811.27734375 102.51148986816406 27073.638671875 108.6861801147461 34469.9375 118.08647155761719 304512.5625 120.6851806640625 30833.3515625 132.10214233398438 242891.453125 138.66102600097656 28343.4609375 171.9782257080078 28494.6875 172.68179321289062 32199.515625 175.79086303710938 33607.46875 201.47178649902344 31754.30078125 207.79766845703125 34166.53125 231.17100524902344 34327.2421875 274.99072265625 34077.56640625 311.4811096191406 31290.359375 366.373291015625 413493.75 380.38897705078125 1213592.0 386.5335693359375 28973.130859375 394.36822509765625 434814.625 408.3838195800781 888990.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5V PEPMASS=525.4628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5V SCANS=4826 ADDUCT=[M+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-000i-9000000000-26f7b8e5f25af20def58 MS2_EXPLAINED_INTENSITY=0.9564 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06995391845703 54108.93359375 61.54571533203125 28801.98828125 63.03506088256836 28356.169921875 63.146339416503906 27934.890625 65.51509857177734 29777.42578125 69.0699462890625 48940.0625 70.0652084350586 175497.359375 71.06852722167969 66437.84375 71.08553314208984 61546.08984375 72.08084106445312 1628655.375 72.08216094970703 68337.5625 75.23796844482422 35253.375 85.10124206542969 42210.80078125 86.09283447265625 52645.41015625 86.09644317626953 13680576.0 86.09960174560547 33820.3984375 88.22107696533203 31655.099609375 89.65187072753906 29982.55859375 93.76448059082031 31363.599609375 95.08558654785156 55098.13671875 97.43864440917969 31313.021484375 108.0712890625 33594.99609375 118.08644104003906 665788.625 120.09883117675781 31114.7890625 151.0047607421875 31759.599609375 154.88882446289062 34517.46484375 185.85317993164062 30548.296875 220.49313354492188 29680.564453125 231.1706085205078 103409.0390625 282.43072509765625 33744.58203125 326.8494567871094 28202.2265625 373.2216796875 30695.029296875 380.388916015625 1645803.75 380.7682800292969 29291.603515625 385.0182800292969 29648.640625 408.38397216796875 1636152.875 408.4014587402344 69986.203125 427.094482421875 31092.40625 484.5155944824219 31307.587890625 507.4200744628906 31157.470703125 538.4801635742188 33990.8984375 547.8843383789062 28588.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5W PEPMASS=547.445068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5W SCANS=4806 ADDUCT=[M+Na]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0002-0000090000-5d6ea7845b87f3ccba64 MS2_EXPLAINED_INTENSITY=0.0888 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.96588134765625 4829.01513671875 60.82735061645508 109854.8515625 65.10515594482422 5423.49853515625 65.16510772705078 5529.9619140625 70.06517791748047 53781.26171875 70.92532348632812 5405.44140625 71.08554077148438 5148.18994140625 86.09642028808594 5912.6767578125 86.5736312866211 5334.5654296875 88.73866271972656 5111.8193359375 93.06988525390625 5295.541015625 93.18233489990234 4843.8251953125 103.61238098144531 5459.669921875 110.07145690917969 12579.3984375 120.08088684082031 27966.271484375 127.7961654663086 5504.46240234375 135.9144744873047 4455.42041015625 139.95167541503906 4618.4462890625 140.06826782226562 59040.0859375 154.08387756347656 7133.32421875 159.1215057373047 5443.25830078125 165.01828002929688 6887.54833984375 172.79693603515625 4900.0390625 193.013427734375 21586.408203125 210.18519592285156 12107.0498046875 227.21206665039062 9148.1123046875 229.68374633789062 5534.5166015625 259.7149658203125 5089.15625 266.2489318847656 4668.27294921875 305.1385803222656 15668.017578125 354.69244384765625 6980.9921875 387.96466064453125 5458.2373046875 448.3759765625 79575.953125 449.65887451171875 5342.62744140625 547.33837890625 6703.232421875 547.3885498046875 16897.0625 547.4447631835938 2919939.75 547.4993286132812 13993.4912109375 548.447998046875 47585.66796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5X PEPMASS=542.489352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5X SCANS=4592 ADDUCT=[M+NH3+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-00li-9306100000-29371eedc1c0f9acf993 MS2_EXPLAINED_INTENSITY=0.9105 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.80570983886719 13456.7470703125 68.53717803955078 11382.9287109375 69.0699691772461 64257.94140625 69.37741088867188 13094.84765625 70.06523132324219 38513.109375 71.08566284179688 12673.4580078125 72.08078002929688 65141.91015625 74.23395538330078 12202.7548828125 76.09663391113281 10311.458984375 81.06986999511719 20005.509765625 83.08575439453125 11106.3408203125 84.04434967041016 11638.0791015625 84.08089447021484 31901.95703125 85.1012954711914 16226.8212890625 86.09648895263672 1428936.625 88.03937530517578 24821.119140625 93.21501922607422 11761.8818359375 95.08563995361328 30436.0078125 99.83757019042969 10488.486328125 105.06990051269531 12490.005859375 132.09884643554688 22766.1015625 132.10208129882812 619750.6875 132.10546875 16707.263671875 141.7098846435547 10237.5185546875 157.1337127685547 21255.259765625 168.1490020751953 12860.8154296875 178.13241577148438 12446.833984375 185.12869262695312 18695.990234375 201.9451904296875 12340.7958984375 203.13938903808594 23173.798828125 217.09805297851562 11693.3974609375 233.06854248046875 10800.5224609375 242.2996063232422 11713.7705078125 259.5016174316406 11001.998046875 263.8891296386719 11910.837890625 266.4778137207031 12218.0888671875 278.7026672363281 11092.283203125 294.095947265625 10810.845703125 338.3420715332031 93581.875 366.32489013671875 10384.3896484375 366.33697509765625 1098471.5 367.34136962890625 16195.083984375 380.3890686035156 166650.9375 405.7820129394531 12372.095703125 408.384033203125 282356.125 408.4014587402344 16331.9482421875 497.4319763183594 24510.384765625 507.05712890625 11964.3134765625 511.57305908203125 12881.625 519.0432739257812 13330.0087890625 542.3995361328125 78066.9140625 543.4163818359375 53439.51953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5Y PEPMASS=529.403625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Leu-Cys (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H56N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)30-25(22-24(2)3)28(33)31-26(23-36)29(34)35/h24-26,36H,4-23H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=IWPVOLITVBNXQR-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5Y SCANS=4683 ADDUCT=[M+H]+ EXACTMASS=528.39608 FORMULA=C29H56N2O4S SPLASH=splash10-005i-9300000000-ff871fb3a859960ba25d MS2_EXPLAINED_INTENSITY=0.9168 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.58778762817383 3113.881103515625 57.06991958618164 12379.78515625 58.995079040527344 80560.4453125 60.04446029663086 5356.64794921875 60.753883361816406 3037.8955078125 62.61416244506836 2758.56689453125 67.05426788330078 7266.16455078125 69.0699234008789 8267.3759765625 69.24020385742188 2785.836669921875 71.08561706542969 11939.2958984375 73.41827392578125 2876.733154296875 74.06014251708984 22853.611328125 74.81827545166016 3464.5986328125 76.02161407470703 414216.25 77.00555419921875 5597.3193359375 79.05445861816406 3145.03271484375 81.0699462890625 3984.00634765625 83.0855484008789 3395.896728515625 84.04454040527344 6270.0634765625 84.08085632324219 9940.7841796875 85.10115814208984 5400.8173828125 86.09651184082031 314131.03125 87.0999755859375 3517.310791015625 89.05976104736328 8756.423828125 94.06517028808594 3162.058837890625 95.0856704711914 7498.33642578125 97.10120391845703 3859.340087890625 100.0216064453125 3168.4267578125 102.95710754394531 3249.30126953125 104.74137115478516 2974.050048828125 105.06995391845703 36647.11328125 113.34857177734375 3828.505615234375 119.81689453125 2924.603271484375 120.08100128173828 3651.554931640625 129.1024169921875 3148.174560546875 129.1309814453125 3437.556396484375 132.10211181640625 263832.6875 132.10548400878906 6395.701171875 132.7197265625 2807.882080078125 133.0862274169922 3685.46044921875 169.116455078125 2767.658203125 172.07931518554688 12106.359375 178.91624450683594 2675.416015625 186.26409912109375 3965.38134765625 189.10580444335938 13114.591796875 196.85305786132812 3215.232421875 204.34112548828125 2929.50341796875 220.0738525390625 3647.74853515625 227.38583374023438 3884.8447265625 233.37013244628906 2925.02490234375 235.11119079589844 6703.40673828125 337.1205749511719 2772.103759765625 362.865234375 3329.63525390625 370.3141784667969 33137.4765625 370.3583068847656 3496.408447265625 398.30908203125 39892.05078125 398.3558044433594 3973.863525390625 416.3721923828125 3878.200927734375 455.46697998046875 3372.616455078125 496.0049743652344 3200.474609375 511.37481689453125 8481.0615234375 511.394775390625 6916.67529296875 513.9552612304688 3121.773193359375 529.4019165039062 24716.64453125 529.4558715820312 9576.5537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW5Z PEPMASS=569.499573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW5Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW5Z SCANS=2656 ADDUCT=[M+H]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-00lr-9700150000-a2c428481cfa37573fc1 MS2_EXPLAINED_INTENSITY=0.74 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.27796936035156 1735337.0 67.0542984008789 875407.625 67.18026733398438 161862.953125 69.0699462890625 662481.375 70.06523132324219 156544.484375 71.08558654785156 273084.8125 71.206298828125 140539.265625 71.20774841308594 150794.171875 76.17794036865234 155978.546875 80.49226379394531 161494.828125 80.78577423095703 136560.6875 81.0699234008789 260593.71875 81.53692626953125 136942.640625 82.06523132324219 187698.09375 82.20599365234375 140468.09375 83.01556396484375 132386.953125 84.07783508300781 254868.703125 84.08077239990234 61544772.0 84.0840072631836 177715.125 84.08490753173828 184982.0625 84.10136413574219 162016.765625 85.0647964477539 415246.25 85.10126495361328 258433.203125 87.16658020019531 144755.984375 89.72623443603516 149778.125 91.42089080810547 139881.78125 91.45082092285156 138013.859375 94.0652084350586 212959.765625 95.28166198730469 143758.90625 101.10739135742188 1346955.5 101.20086669921875 136198.59375 102.09159851074219 219455.53125 109.10131072998047 149858.828125 111.09178161621094 479318.71875 111.92596435546875 133096.9375 112.01464080810547 168949.25 112.07579040527344 1085492.125 121.24957275390625 142787.828125 129.1023712158203 33149062.0 130.0863800048828 8779862.0 130.1790771484375 133686.171875 141.34622192382812 161653.484375 147.1073455810547 187575.578125 147.1129150390625 10545004.0 147.1168975830078 212223.40625 154.15382385253906 134159.515625 156.22470092773438 148998.140625 192.49525451660156 138196.65625 205.13369750976562 208106.3125 257.19775390625 228321.828125 262.2382507324219 143477.0625 275.20782470703125 434766.4375 405.38421630859375 873865.0625 423.3946228027344 5839368.5 439.06854248046875 142046.640625 441.405029296875 883909.0625 533.478759765625 192083.90625 539.8554077148438 138311.125 539.927001953125 146877.984375 551.4893798828125 1361060.25 566.8378295898438 164286.3125 569.5001831054688 39617384.0 569.5584716796875 193037.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW60 PEPMASS=591.481862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW60 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW60 SCANS=2628 ADDUCT=[M+Na]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-03kc-2900030000-4d55b63579e30e889bd2 MS2_EXPLAINED_INTENSITY=0.7304 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.86803436279297 2891.100341796875 65.8311538696289 12614.380859375 65.83199310302734 16811.525390625 66.69308471679688 3649.46533203125 69.06995391845703 4481.30126953125 81.04483795166016 8323.8740234375 82.05267333984375 8193.0322265625 83.0604476928711 109896.4375 83.60755920410156 3265.678955078125 84.08084106445312 300119.3125 84.08226776123047 4236.1162109375 84.87345886230469 3118.542724609375 86.1311264038086 3222.940673828125 86.5439682006836 3571.110595703125 89.04300689697266 3346.976806640625 90.76510620117188 3114.2705078125 93.04483032226562 78410.453125 93.40408325195312 3784.876220703125 95.06045532226562 8314.578125 98.92023468017578 3611.731689453125 99.77945709228516 3572.608154296875 101.10737609863281 3990.384765625 102.7831039428711 3305.482666015625 103.05439758300781 9377.5068359375 107.0230941772461 3143.18310546875 110.0714111328125 1076919.875 110.07659149169922 5165.33984375 111.05543518066406 8636.7041015625 111.07490539550781 3558.204345703125 111.09188842773438 6265.90966796875 112.07592010498047 6829.91162109375 120.08094024658203 69549.0625 121.0398941040039 10001.8134765625 121.08430480957031 15855.861328125 129.10243225097656 74566.65625 130.70225524902344 3382.200927734375 138.0662078857422 4781.794921875 140.47235107421875 3296.2666015625 150.0584716796875 7661.732421875 151.08425903320312 19969.36328125 153.0659942626953 5103.45458984375 156.07699584960938 7670.525390625 161.12844848632812 6267.45166015625 170.09255981445312 834648.25 171.29583740234375 3161.872314453125 186.19493103027344 3218.282470703125 227.38961791992188 3960.392333984375 231.124267578125 31772.8359375 250.1943817138672 3805.810791015625 257.8218688964844 3757.700927734375 278.73486328125 3294.084228515625 279.948486328125 3758.10400390625 287.6694030761719 3321.217041015625 298.1874084472656 8042.5625 310.3190612792969 3488.817138671875 325.6725769042969 4211.0810546875 329.1494140625 3468.19189453125 359.3135681152344 5247.841796875 375.4909362792969 3546.145263671875 387.3095703125 9050.3037109375 404.3642272949219 11785.8779296875 405.3838806152344 4334.736328125 423.3948059082031 5988.5341796875 432.35882568359375 21481.2734375 446.3788757324219 9750.7314453125 446.543212890625 3658.019775390625 463.3868713378906 4197.67919921875 464.3910217285156 21168.99609375 476.89483642578125 3605.46142578125 542.4434814453125 13032.8203125 560.453857421875 8437.525390625 574.4692993164062 33311.2578125 592.4830932617188 872421.875 593.484375 12782.830078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW61 PEPMASS=572.443909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW61 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW61 SCANS=3793 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-003r-9800220000-d6874091c7a079f8814f MS2_EXPLAINED_INTENSITY=0.8677 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010719299316406 98314.6953125 63.60527038574219 165071.6875 64.2151870727539 32667.26953125 64.46915435791016 36569.92578125 65.24652862548828 30685.224609375 67.05432891845703 162042.875 69.06993103027344 108114.828125 69.66820526123047 43507.23046875 69.96587371826172 34175.20703125 70.065185546875 178245.734375 70.24272918701172 29960.11328125 70.453857421875 35540.66796875 71.0855941772461 113598.03125 76.02162170410156 66327.6015625 79.8912124633789 31801.904296875 81.06989288330078 47661.328125 82.06514739990234 45232.19140625 84.04450225830078 82436.40625 84.07750701904297 52952.71875 84.0777816772461 55520.1171875 84.08081817626953 13675362.0 84.08379364013672 39932.4296875 85.06473541259766 49485.078125 85.084228515625 71017.8671875 85.10133361816406 38360.9921875 87.0262222290039 40609.8125 88.93392944335938 36015.046875 95.08561706542969 47872.41796875 101.10746765136719 259374.28125 102.05500793457031 52865.55078125 103.32492065429688 34827.82421875 103.97261810302734 42072.01953125 104.05299377441406 357942.125 104.83065795898438 38336.53515625 111.09178924560547 213607.125 112.07593536376953 263869.71875 114.28326416015625 36202.484375 129.1024169921875 11446204.0 130.08641052246094 113358.2109375 130.1057891845703 79053.09375 131.4923553466797 31668.8046875 133.03196716308594 255135.625 145.00025939941406 37307.95703125 147.1127166748047 50503.1171875 150.05845642089844 637702.125 151.06190490722656 85076.40625 152.11598205566406 33103.5078125 156.5909881591797 35758.0703125 158.0922393798828 37157.09765625 165.807861328125 34521.2421875 165.87997436523438 42896.234375 167.1178436279297 57875.44921875 173.83363342285156 34506.79296875 185.7338409423828 36722.828125 190.51321411132812 33370.62890625 191.0678253173828 32960.40625 200.26913452148438 36984.9765625 208.8555450439453 37849.453125 215.12149047851562 51360.51171875 221.0954132080078 44637.40625 222.07264709472656 36920.76953125 273.56005859375 34019.1640625 274.3824157714844 33084.71484375 278.1535949707031 146286.21875 305.1407470703125 38994.59375 312.3258972167969 39336.08984375 318.7267150878906 35806.2734375 340.5920715332031 36349.41796875 366.33685302734375 76416.6484375 367.3401184082031 126390.9921875 400.048095703125 32567.771484375 405.38427734375 610808.0625 423.3756103515625 70954.828125 423.3948974609375 3510710.25 424.39923095703125 79165.453125 441.4051208496094 228832.28125 546.2478637695312 35839.03515625 554.4345703125 166994.15625 555.4197387695312 44395.3828125 572.4207763671875 246094.4375 572.4458618164062 3300671.0 573.4503173828125 94165.53125 583.5223388671875 35200.06640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW62 PEPMASS=572.445629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW62 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW62 SCANS=2796 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-003r-9700210000-2bbc06bd4d3ec018f1b2 MS2_EXPLAINED_INTENSITY=0.888 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01065444946289 356887.15625 61.60414505004883 57416.7265625 63.6052131652832 647075.6875 64.44066619873047 47296.09375 67.05428314208984 804737.375 67.10910034179688 47299.296875 69.03347778320312 65500.78125 69.0699234008789 584062.8125 70.065185546875 315713.375 71.08561706542969 306461.4375 75.07740020751953 51516.53515625 79.05426788330078 60089.8203125 80.24229431152344 52166.578125 81.06989288330078 333180.40625 82.0650863647461 180637.25 82.48295593261719 56082.13671875 83.04914855957031 67367.171875 83.08550262451172 65031.5546875 84.06089782714844 163003.984375 84.07625579833984 118235.25 84.08065795898438 67720840.0 84.0840072631836 488379.59375 84.08477783203125 233075.515625 84.08576965332031 87350.75 84.10137176513672 154070.40625 85.06480407714844 252323.1875 85.084228515625 266292.28125 85.10122680664062 117744.8671875 86.1419677734375 46718.203125 87.0263442993164 106137.6171875 87.93696594238281 54598.6875 94.06517028808594 93464.0390625 94.64803314208984 55087.60546875 95.0491714477539 89974.5546875 95.08561706542969 264067.15625 96.08075714111328 119719.03125 101.1074447631836 1064290.625 102.05500030517578 75943.953125 102.09130859375 67119.53125 102.44204711914062 49074.91796875 104.05302429199219 600930.5625 109.10124969482422 79233.7109375 111.09182739257812 1015730.375 112.07361602783203 77054.9765625 112.07585144042969 984419.5 116.53044128417969 48516.17578125 117.25299072265625 45062.125 122.09652709960938 179123.34375 129.064208984375 71733.0703125 129.0957794189453 240819.046875 129.10215759277344 51215688.0 129.1084747314453 261480.25 129.14108276367188 90523.484375 130.08644104003906 446810.125 130.1056365966797 133377.421875 130.45477294921875 61265.390625 133.0319366455078 484824.46875 137.04464721679688 56225.7890625 144.22572326660156 56121.390625 147.11294555664062 325655.9375 150.05841064453125 606775.0625 150.09156799316406 51555.20703125 152.14352416992188 62161.5 167.11793518066406 160207.296875 177.1023712158203 78383.3828125 180.60931396484375 51284.09765625 215.1213836669922 135481.65625 215.6099395751953 63336.8671875 217.3883056640625 47289.56640625 218.70428466796875 52803.91015625 222.0420379638672 48846.828125 225.10601806640625 72005.046875 227.38784790039062 61587.9765625 238.22015380859375 50418.5234375 248.58897399902344 53349.0703125 260.1427307128906 93676.484375 261.126953125 197738.53125 278.1534729003906 728377.875 279.26019287109375 55063.2265625 294.3159484863281 130167.625 312.326416015625 112930.53125 317.9079284667969 58429.62109375 319.0560607910156 47231.76953125 319.08563232421875 50634.8828125 378.3735046386719 183002.296875 389.09405517578125 58129.33203125 404.3841247558594 52560.8203125 405.38427734375 2694758.25 423.394775390625 14785488.0 424.3986511230469 200347.125 437.7181701660156 53172.7890625 441.4051818847656 1033197.5625 447.1672668457031 59455.58984375 478.4377136230469 262675.4375 489.25164794921875 52566.47265625 512.54248046875 59011.37109375 536.424560546875 175852.203125 554.4353637695312 939630.0 555.4190063476562 272620.46875 572.44580078125 14339385.0 573.448486328125 270829.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW63 PEPMASS=572.445801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW63 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW63 SCANS=1331 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-00o0-9602020000-2382a9387a65c634261a MS2_EXPLAINED_INTENSITY=0.96 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.93692398071289 2706.37060546875 61.01073455810547 6107.63720703125 62.21765899658203 2609.48046875 63.50254440307617 3085.67529296875 66.20454406738281 2843.4169921875 67.05431365966797 12926.8271484375 68.60694122314453 2709.9208984375 69.0699462890625 10327.0947265625 71.05416870117188 2889.913330078125 71.08560180664062 8106.9140625 79.10078430175781 3348.42138671875 81.06990814208984 3845.632568359375 84.04438781738281 3957.28125 84.07747650146484 4632.59716796875 84.07803344726562 6043.16748046875 84.08082580566406 920850.5625 84.98323822021484 3146.146484375 85.06489562988281 3254.06787109375 85.08415985107422 4897.81005859375 85.10131072998047 3363.83642578125 86.02324676513672 3046.297119140625 89.0598373413086 7158.025390625 94.0653076171875 5924.25341796875 95.08560943603516 5667.22314453125 96.08081817626953 3832.131591796875 101.10749816894531 14018.33203125 102.16905975341797 2972.88720703125 102.58911895751953 2716.87158203125 104.0530014038086 11049.13671875 105.06998443603516 9347.333984375 105.24805450439453 2942.8251953125 111.09172821044922 15208.74609375 111.3896713256836 3259.215087890625 112.07577514648438 17906.072265625 120.79521942138672 3126.41455078125 124.84766387939453 3153.265380859375 129.10243225097656 598346.375 130.08653259277344 8748.232421875 133.0861358642578 7763.93505859375 150.05856323242188 10083.3994140625 166.8948211669922 2976.576171875 171.59774780273438 3093.92919921875 181.1223907470703 3180.64013671875 185.9805145263672 3327.35107421875 192.36724853515625 2853.214599609375 197.0985107421875 2860.46142578125 199.68359375 3202.025146484375 202.65402221679688 2967.240478515625 216.13662719726562 3340.23193359375 227.3854522705078 3168.299560546875 238.25369262695312 3611.081787109375 240.79861450195312 3177.864990234375 241.49996948242188 3280.4189453125 278.1535949707031 8403.8193359375 349.3213806152344 29917.439453125 367.32025146484375 2571.8134765625 367.332275390625 239717.96875 385.3431091308594 12771.2939453125 439.3260803222656 3085.789794921875 456.5264587402344 3452.36181640625 468.3801574707031 28008.828125 498.3728942871094 9411.5390625 516.3833618164062 271505.71875 517.3878784179688 4101.22509765625 572.3900146484375 11327.5380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW64 PEPMASS=588.473403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-33(39)37-31(26-22-23-28-36)34(40)38-32(35(41)42)29-30-24-19-18-20-25-30/h18-20,24-25,31-32H,2-17,21-23,26-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=ORKRASZASFWDMJ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW64 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW64 SCANS=3986 ADDUCT=[M+H]+ EXACTMASS=587.46621 FORMULA=C35H61N3O4 SPLASH=splash10-00ai-6900120000-8d3d809f38fa9c98e3e2 MS2_EXPLAINED_INTENSITY=0.851 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.38618469238281 1568096.625 66.26766967773438 302369.84375 67.0543212890625 711508.9375 67.49526977539062 261266.609375 68.99909210205078 259527.125 69.06991577148438 540144.5 69.26956939697266 284072.6875 70.06523132324219 590342.0625 70.26322937011719 243859.53125 71.08564758300781 367722.84375 76.48584747314453 260518.421875 81.06999969482422 563343.6875 84.07764434814453 284292.25 84.0808334350586 86279840.0 84.08377838134766 425823.96875 84.08405303955078 315541.1875 91.05427551269531 415621.40625 93.06996154785156 449344.59375 94.38387298583984 260665.734375 95.085693359375 625822.0 101.10743713378906 1362814.5 103.05432891845703 2787512.0 109.1014633178711 316445.71875 111.09186553955078 677649.4375 112.07585906982422 1240445.125 120.08097076416016 35605940.0 124.12899780273438 266023.03125 129.0963897705078 352905.4375 129.10243225097656 60215836.0 130.08645629882812 7975594.5 144.91497802734375 290084.25 147.1129913330078 10481189.0 166.08642578125 554222.0625 186.12806701660156 321679.40625 187.06930541992188 278980.40625 222.4267578125 255853.96875 227.3872833251953 370198.03125 229.19821166992188 265134.90625 248.16859436035156 282194.78125 294.1812744140625 1214928.0 371.08648681640625 289742.5625 393.39849853515625 330657.59375 405.38421630859375 2574094.0 414.3742980957031 338462.84375 423.3763427734375 446846.1875 423.3948974609375 16716263.0 441.4054870605469 1130789.5 442.3680419921875 385512.4375 539.2794189453125 304521.375 570.4632568359375 798041.6875 571.450439453125 305451.8125 588.4738159179688 34054680.0 600.228515625 298643.8125 601.8556518554688 309146.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW65 PEPMASS=538.457757 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h27-28H,2-26,32H2,1H3,(H,33,35)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=YBDFXPHZUBRWIW-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW65 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW65 SCANS=3641 ADDUCT=[M+H]+ EXACTMASS=537.45056 FORMULA=C31H59N3O4 SPLASH=splash10-00dr-9000060000-4b2337d6ae0068348dad MS2_EXPLAINED_INTENSITY=0.5818 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990051269531 168316.078125 57.69672393798828 107030.6640625 59.8288459777832 1818975.0 61.15914535522461 116758.71875 62.200416564941406 114892.0 62.961002349853516 120283.2265625 63.08598709106445 110387.5546875 67.05426025390625 135793.90625 67.8409423828125 111488.9140625 68.04949951171875 237483.3125 70.0622787475586 186042.203125 70.06517028808594 49721860.0 70.06751251220703 266464.75 71.08558654785156 269445.96875 73.51911926269531 136228.15625 75.62029266357422 127170.4609375 81.06999969482422 154604.3125 84.08084869384766 6049924.0 84.08219146728516 114396.9140625 95.08566284179688 244067.9375 98.87033081054688 139119.1875 101.10740661621094 415084.21875 107.76310729980469 131483.609375 116.07081604003906 109390.9375 118.44559478759766 158425.875 119.7928237915039 108705.7578125 129.1024169921875 1118981.5 130.0865020751953 660273.1875 131.03175354003906 148073.4375 143.6112060546875 122755.15625 147.11279296875 615682.0 179.03623962402344 120953.671875 191.0193634033203 116283.7578125 201.96897888183594 116836.796875 209.12884521484375 197984.671875 226.1553955078125 249578.546875 227.388671875 151476.9375 244.1658172607422 1003890.625 270.3726501464844 136167.671875 270.860595703125 120449.9921875 290.3370056152344 118266.4296875 302.52117919921875 125696.1328125 319.0302429199219 135491.609375 364.3577575683594 3577224.0 392.3526916503906 2278791.25 466.5018615722656 129728.28125 499.1076354980469 132768.984375 503.42041015625 158493.984375 520.44873046875 227757.578125 525.9627075195312 123544.21875 538.4583129882812 43160288.0 539.4617919921875 317263.1875 563.8848876953125 131337.203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW66 PEPMASS=528.437101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW66 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW66 SCANS=3187 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-01si-9400070000-508880698167420dfab0 MS2_EXPLAINED_INTENSITY=0.782 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 32674.748046875 56.714256286621094 79584.859375 57.0699348449707 67245.9765625 58.715415954589844 85868.390625 60.04297637939453 13258.2109375 60.04446029663086 360725.5 67.05430603027344 84944.8125 69.07001495361328 27289.482421875 70.02883911132812 23420.798828125 70.06517028808594 36201.9140625 71.07764434814453 10959.45703125 71.08558654785156 55668.97265625 75.28582763671875 9505.9755859375 76.96080017089844 9795.7900390625 79.05430603027344 15290.240234375 79.2732925415039 9387.7744140625 81.0699691772461 36400.12890625 81.32839965820312 10309.51171875 81.48487091064453 9283.697265625 81.89617156982422 10045.349609375 82.06517028808594 37806.66796875 83.08562469482422 13463.2177734375 83.71234893798828 12073.787109375 84.07736206054688 12058.1767578125 84.08082580566406 3043695.25 84.08374786376953 15099.1943359375 84.99494934082031 11969.845703125 85.06484985351562 28486.908203125 85.10127258300781 24898.263671875 86.09648895263672 18244.96875 87.05543518066406 15228.951171875 88.0393295288086 13739.23046875 94.06527709960938 13655.7802734375 94.18055725097656 9359.556640625 94.62590789794922 10540.6962890625 95.08562469482422 30830.65625 96.08087158203125 48771.47265625 97.10118865966797 10340.4892578125 98.0965805053711 78247.34375 101.1073226928711 49889.15625 102.09151458740234 15751.0068359375 109.10140991210938 12038.8720703125 111.09183502197266 42092.71875 112.0759048461914 24588.03125 113.10751342773438 24335.849609375 114.09158325195312 17963.181640625 125.10749816894531 30227.826171875 126.0915756225586 12033.8994140625 127.08689880371094 16148.2236328125 128.0708770751953 66212.1796875 128.3838348388672 9225.6123046875 129.10243225097656 661253.1875 130.08645629882812 431514.65625 135.68971252441406 9031.2197265625 141.1025390625 10385.931640625 142.0864715576172 57412.41796875 144.92559814453125 9771.2841796875 147.11297607421875 181016.3125 152.73614501953125 9725.0166015625 153.10238647460938 54553.48046875 156.6887664794922 9818.341796875 157.09776306152344 13656.0341796875 159.11282348632812 24931.11328125 163.08676147460938 9003.58984375 165.18223571777344 8664.10546875 170.0811309814453 10461.369140625 171.11306762695312 15517.861328125 176.33531188964844 11329.8935546875 181.09730529785156 39044.3125 182.59243774414062 10692.521484375 182.91246032714844 9769.466796875 194.53907775878906 11221.1142578125 198.1239776611328 19262.94921875 199.10800170898438 58044.61328125 216.13449096679688 152679.734375 234.14500427246094 57845.28515625 264.7066955566406 8930.56640625 308.3315124511719 27231.529296875 331.208251953125 10379.8876953125 336.3265686035156 113504.78125 351.33685302734375 11571.96484375 352.3211669921875 31155.0703125 378.6210021972656 10867.2685546875 381.34771728515625 31425.60546875 382.33209228515625 119513.453125 405.38525390625 11785.58203125 418.87945556640625 12257.8994140625 423.39471435546875 58484.69140625 438.517822265625 11545.912109375 441.40606689453125 20309.529296875 492.4165344238281 234184.765625 493.39971923828125 17776.373046875 510.4270324707031 1630017.25 511.4307556152344 51398.7265625 528.3955078125 21137.93359375 528.4375610351562 1876610.0 529.4412841796875 36727.23046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW67 PEPMASS=528.437209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW67 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW67 SCANS=3082 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700220000-9634d8101db1ecc94306 MS2_EXPLAINED_INTENSITY=0.8681 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 61835.875 56.498409271240234 12004.58203125 56.714195251464844 16482.390625 57.06993865966797 56127.17578125 58.71540069580078 61739.0546875 60.04450225830078 20125.384765625 61.15739440917969 11192.5302734375 61.50687789916992 11641.291015625 64.79664611816406 10760.6904296875 65.2563705444336 11046.0361328125 67.05429077148438 72618.0625 67.29264831542969 11222.298828125 69.06993865966797 57832.2421875 70.06514739990234 36832.72265625 71.08560180664062 33542.828125 74.52847290039062 12089.6591796875 81.06993103027344 27105.3515625 82.06517791748047 13093.4658203125 84.06047821044922 12114.5546875 84.07757568359375 14838.955078125 84.08079528808594 5029591.5 84.08403015136719 19931.09375 85.06481170654297 41433.73046875 85.08417510986328 18312.7734375 89.059814453125 16799.083984375 94.06509399414062 21382.755859375 95.04930877685547 12124.9716796875 95.66951751708984 13767.890625 100.18128204345703 11956.123046875 101.10745239257812 112565.8046875 111.09178161621094 78256.7734375 112.07583618164062 118885.625 116.0344467163086 20373.78125 122.04359436035156 13466.216796875 126.26485443115234 12724.76953125 129.10238647460938 4287509.0 129.10867309570312 17769.99609375 129.82925415039062 12083.798828125 130.08633422851562 33287.25 138.69664001464844 13478.23046875 147.11294555664062 22092.05078125 158.33157348632812 12737.419921875 216.13479614257812 19391.896484375 217.1184844970703 28530.40234375 223.64736938476562 12360.5244140625 225.0789031982422 12814.5478515625 226.82327270507812 11315.6142578125 227.0252227783203 10879.53515625 234.1449737548828 69134.8984375 272.6274108886719 13673.1923828125 405.3842468261719 194297.765625 407.3560485839844 15682.888671875 423.3948974609375 1387083.0 424.39801025390625 22764.91796875 441.4052429199219 68621.203125 510.4268798828125 332282.03125 511.4114685058594 45901.18359375 522.85888671875 12758.884765625 528.4375 1451673.875 528.4652099609375 21768.5234375 529.44091796875 15251.1015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW68 PEPMASS=528.437195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW68 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW68 SCANS=3348 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700230000-a0b36195453b117e3557 MS2_EXPLAINED_INTENSITY=0.8482 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 191809.984375 56.493858337402344 37149.01171875 56.71419906616211 46557.3359375 57.0699577331543 115763.4765625 57.72053146362305 36129.62890625 58.71541976928711 201714.21875 60.04444122314453 606539.5 63.55892562866211 32187.724609375 67.05426025390625 181762.625 69.06999206542969 105166.5546875 70.0652084350586 134382.921875 71.08560180664062 145031.734375 78.33343505859375 37097.625 79.36083984375 37567.65625 82.46302795410156 34367.3359375 84.08082580566406 13584601.0 84.08375549316406 59296.39453125 85.06488037109375 64555.33984375 85.08422088623047 51716.28125 85.10126495361328 56059.3671875 88.28421020507812 36488.98828125 94.06525421142578 75101.484375 95.0855712890625 139428.3125 95.16446685791016 39652.55078125 101.107421875 214017.140625 105.38327026367188 34871.984375 106.05000305175781 46293.17578125 109.1013412475586 36333.11328125 111.0918197631836 187808.953125 112.07587432861328 208227.203125 125.80106353759766 35773.15625 126.67081451416016 32439.443359375 129.1024169921875 10656860.0 130.08645629882812 675002.875 141.72938537597656 37631.83984375 141.87603759765625 33590.69921875 147.11300659179688 544608.125 171.49644470214844 40390.01953125 212.3631134033203 41060.5390625 216.13462829589844 75399.671875 217.1189727783203 58866.3984375 234.1451873779297 181757.234375 382.332275390625 48791.7109375 405.3843994140625 499975.5 420.9543151855469 36326.10546875 423.3948974609375 2964847.25 441.406005859375 146027.578125 492.4173583984375 76720.6015625 510.4269104003906 811073.875 511.41131591796875 60738.71875 528.4375610351562 4765848.5 528.464599609375 64717.58984375 529.441162109375 113724.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW69 PEPMASS=528.437073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW69 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW69 SCANS=3297 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9500060000-00257a748f1c018615f9 MS2_EXPLAINED_INTENSITY=0.676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 86717.34375 57.069969177246094 159849.703125 58.715423583984375 413968.75 60.044464111328125 2488924.25 60.04564666748047 51853.56640625 60.0458869934082 36207.7890625 60.36211395263672 37014.23828125 60.50557327270508 33829.73828125 60.701202392578125 32890.53515625 67.0542984008789 250324.875 69.06996154785156 84682.8515625 70.02876281738281 69639.1171875 70.06521606445312 247011.390625 71.06852722167969 51739.80859375 71.08561706542969 158526.046875 74.41619110107422 44477.6953125 77.44806671142578 29638.0234375 81.0699234008789 101951.8046875 82.06524658203125 34296.25390625 83.08553314208984 40953.13671875 84.07754516601562 57190.3828125 84.08082580566406 9466105.0 84.1904525756836 33043.80078125 85.06482696533203 71051.4609375 85.10128784179688 65372.32421875 87.05553436279297 29076.8046875 88.79652404785156 35704.57421875 95.0602798461914 38302.35546875 95.08563995361328 117463.3359375 96.080810546875 38658.94140625 98.09650421142578 43546.046875 98.61676788330078 33259.48046875 101.107421875 147445.0625 102.09153747558594 43171.546875 109.1012954711914 72479.796875 110.0965576171875 36595.703125 112.07582092285156 65933.9140625 116.6369857788086 32497.53515625 120.03469848632812 34771.37890625 121.32115173339844 31346.376953125 123.97856140136719 29936.046875 125.10729217529297 57567.6171875 129.10243225097656 2485541.5 130.08644104003906 2677351.25 136.91307067871094 33705.40625 147.1129608154297 2465166.75 150.60072326660156 33129.5546875 153.1024627685547 158836.1875 157.0969696044922 53245.6796875 163.08680725097656 41516.734375 169.6376953125 33189.15234375 171.11306762695312 40887.56640625 173.5811004638672 35425.85546875 182.09674072265625 35490.66015625 196.92251586914062 29296.7421875 198.12413024902344 61250.98046875 199.10806274414062 105372.5625 216.1345977783203 215965.75 234.14505004882812 402568.09375 243.5153350830078 36226.24609375 293.51080322265625 32962.9609375 336.3270568847656 45993.9140625 339.7178649902344 44933.43359375 382.331787109375 113506.4609375 399.124267578125 34600.30078125 406.2469787597656 36406.2578125 423.3955993652344 52927.0 441.40509033203125 98940.90625 492.41680908203125 236154.03125 504.2778625488281 32871.93359375 510.4268798828125 536323.5625 527.911376953125 40454.91796875 528.3853759765625 57587.37109375 528.4375610351562 9703077.0 529.4407348632812 375474.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6A PEPMASS=542.452617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6A SCANS=2921 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-9400170000-dd5e5223b342003f49b8 MS2_EXPLAINED_INTENSITY=0.9503 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.27152633666992 195838.046875 62.41342544555664 14351.005859375 62.6245231628418 15502.3740234375 66.05093383789062 16939.30859375 66.8360824584961 16501.693359375 67.05427551269531 86324.7890625 68.52718353271484 15398.7099609375 69.06993103027344 35736.7109375 69.71017456054688 14895.3056640625 70.06514739990234 43296.41796875 71.0855712890625 38767.3671875 74.06006622314453 38319.01953125 80.68972778320312 15477.162109375 81.06990814208984 32471.6640625 82.065185546875 31117.845703125 82.90167999267578 17325.2421875 84.04441833496094 128908.078125 84.08079528808594 5124676.5 85.08428955078125 24429.451171875 85.10120391845703 32575.373046875 86.00276184082031 15493.7919921875 88.29912567138672 14686.92578125 90.92281341552734 16621.716796875 94.06513214111328 112389.734375 95.04917907714844 37532.34765625 95.08556365966797 48939.953125 96.08084869384766 41200.14453125 101.1075210571289 83219.84375 102.05501556396484 46341.41015625 111.09175109863281 195492.421875 111.54082489013672 17755.947265625 112.07582092285156 69443.3359375 114.46337127685547 17522.771484375 116.48516082763672 17025.98046875 122.55597686767578 15410.9921875 123.09182739257812 51963.39453125 123.64359283447266 19516.306640625 125.10755920410156 18125.6640625 129.1023712158203 2252855.5 130.04998779296875 189771.84375 130.08628845214844 86905.6875 147.11289978027344 21457.5234375 150.09146118164062 44965.75390625 151.0866241455078 35711.68359375 152.4226531982422 15431.466796875 163.74066162109375 19780.529296875 167.11790466308594 24302.455078125 184.35614013671875 20428.0703125 213.12353515625 78134.8125 217.96414184570312 17114.267578125 219.93856811523438 17202.587890625 230.15023803710938 103946.8203125 257.9166259765625 15673.9306640625 308.34222412109375 16419.62890625 308.8545837402344 15686.5283203125 365.67303466796875 18503.76171875 369.9837646484375 15634.080078125 396.347412109375 34272.65234375 405.3843078613281 107404.6796875 423.39471435546875 964040.0 441.4057312011719 67636.3515625 445.41943359375 17552.92578125 489.4069519042969 25383.7109375 506.4319152832031 35540.71484375 507.4156494140625 117229.5546875 508.6944885253906 17144.884765625 524.4423828125 4634962.5 525.4454345703125 56263.7578125 542.4520874023438 141585.78125 572.8991088867188 16613.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6B PEPMASS=542.452893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6B SCANS=3347 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-8301090000-c39c7deefef23d655c1e MS2_EXPLAINED_INTENSITY=0.8828 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.45386505126953 39625.359375 58.065189361572266 369761.96875 58.27155685424805 487871.96875 60.27273941040039 167724.0 61.88322067260742 41150.34765625 63.17811965942383 42132.83203125 67.0542984008789 296502.46875 69.0335464477539 48422.22265625 69.0699462890625 180370.9375 70.06519317626953 101698.3359375 70.52790832519531 41053.15625 71.0855712890625 350855.53125 71.5317611694336 45772.109375 71.53302001953125 41108.16796875 74.06010437011719 1323232.75 75.04412841796875 49170.4375 80.0146255493164 49964.91015625 81.06990051269531 272064.59375 82.0651626586914 195168.921875 83.06038665771484 208193.40625 83.08552551269531 104058.546875 84.04446411132812 2057130.0 84.04613494873047 56146.78125 84.08084106445312 8835688.0 85.02853393554688 49256.66796875 85.06486511230469 139651.125 85.10128021240234 193197.53125 86.09650421142578 198776.6875 87.05542755126953 118336.3125 87.48280334472656 45523.93359375 95.085693359375 201937.09375 101.07101440429688 169503.546875 101.10746002197266 131028.046875 102.0550308227539 123439.828125 109.1012954711914 62880.2109375 109.13796997070312 43818.9375 110.06021118164062 58804.21484375 110.09659576416016 189781.484375 112.0759506225586 175679.671875 112.11223602294922 456466.5 122.09673309326172 58988.78125 124.07597351074219 57611.51953125 127.0868148803711 86058.546875 127.12312316894531 71546.03125 128.07081604003906 257331.984375 129.10243225097656 1537175.0 130.05003356933594 510013.46875 130.08642578125 1303190.25 144.1023712158203 61053.48828125 145.1439666748047 60025.5390625 145.80401611328125 47511.64453125 147.1129913330078 755107.0625 147.3136749267578 37920.7109375 152.8937225341797 47938.7421875 154.40736389160156 41663.6171875 155.0818634033203 77114.640625 155.1181182861328 173584.21875 156.10206604003906 349367.28125 167.11807250976562 160248.671875 169.0975341796875 48957.25390625 170.08145141601562 165067.9375 173.1287841796875 85844.4296875 177.65296936035156 45788.828125 187.10791015625 122040.390625 212.1032257080078 173527.3125 212.13958740234375 45050.5859375 213.0872802734375 466114.5 213.1234130859375 53935.73046875 221.6898651123047 42381.6171875 230.11390686035156 75238.7421875 230.15028381347656 347510.6875 290.0119323730469 46574.4765625 312.0427551269531 43416.20703125 312.3263854980469 138696.546875 322.34649658203125 83942.140625 334.1477966308594 54903.94921875 350.0089416503906 49226.375 350.34210205078125 647711.25 352.3215637207031 92792.1953125 369.00714111328125 44757.64453125 377.35302734375 120080.984375 378.3395080566406 47935.33984375 395.3626708984375 105779.578125 396.3475036621094 775669.0 423.3584899902344 127356.9375 480.41656494140625 86439.2109375 506.4320983886719 999138.5 507.38018798828125 460461.59375 524.3846435546875 60072.2109375 524.407958984375 480409.0 524.442626953125 11321977.0 525.4458618164062 299343.125 542.4255981445312 89609.9609375 542.4531860351562 3605178.75 543.4568481445312 94753.2421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6C PEPMASS=542.452799 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6C SCANS=3423 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-008c-9500060000-927538a8d348db0cbe14 MS2_EXPLAINED_INTENSITY=0.7008 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.0651741027832 154214.59375 58.27155303955078 112612.53125 60.272727966308594 743803.625 60.862030029296875 66509.6875 62.428958892822266 63869.49609375 63.12677001953125 67124.3046875 64.78160095214844 63709.765625 64.84722900390625 79437.5234375 67.05431365966797 353779.0 71.08561706542969 394599.09375 71.41346740722656 64011.94921875 73.55780029296875 69525.2890625 73.71995544433594 68953.9375 74.05817413330078 111346.875 74.06011199951172 8185385.0 78.82494354248047 70354.0078125 79.37227630615234 65461.421875 81.07001495361328 157776.46875 81.37385559082031 90141.6640625 81.3753890991211 69120.3359375 82.06526947021484 64603.1171875 83.73482513427734 70439.1328125 84.04444122314453 716831.8125 84.08084106445312 14923037.0 84.57383728027344 71858.4296875 85.06482696533203 88494.0859375 85.10126495361328 220232.78125 86.0965347290039 81736.2890625 86.14198303222656 61039.7890625 88.03948211669922 110765.65625 92.46671295166016 65715.0390625 94.2204360961914 74736.75 95.08560943603516 271089.59375 99.35846710205078 78496.34375 101.10748291015625 324927.34375 106.26359558105469 67760.671875 107.50394439697266 62949.08203125 109.10137939453125 87155.390625 110.09661102294922 92327.5078125 111.07275390625 71063.234375 111.09202575683594 84889.359375 112.07592010498047 152324.125 129.10243225097656 3275375.0 130.08644104003906 5287052.0 130.10594177246094 67837.2734375 147.10906982421875 157194.078125 147.11297607421875 5756616.5 155.1182403564453 90813.6484375 167.1180877685547 166891.09375 170.08140563964844 83976.390625 187.10755920410156 113760.4609375 190.7754364013672 72234.0390625 195.11305236816406 131402.375 227.38645935058594 91391.6953125 230.15029907226562 232876.640625 248.16087341308594 386801.4375 322.177001953125 66743.03125 345.2506408691406 76973.8359375 349.52703857421875 73239.0546875 350.3421630859375 161373.578125 352.3215637207031 159289.671875 368.35235595703125 353433.3125 377.353759765625 91601.1640625 396.3474426269531 562461.4375 441.4042053222656 94583.9296875 480.4153137207031 138941.109375 497.6739501953125 78573.5546875 506.431396484375 378818.9375 524.4427490234375 2637683.25 531.81005859375 75288.4765625 542.4531860351562 16376947.0 542.5075073242188 112739.3671875 543.4564819335938 407967.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6D PEPMASS=542.452881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6D SCANS=3472 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-003r-9700230000-e722d3483c9ce28f132c MS2_EXPLAINED_INTENSITY=0.8521 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.27155685424805 104237.84375 58.73545455932617 81291.3359375 60.27275085449219 348711.875 65.29228210449219 62473.12890625 67.0543212890625 184955.84375 67.58867645263672 70820.765625 69.07000732421875 282270.0 69.31175994873047 64390.375 69.70463562011719 66284.1796875 70.06520080566406 280044.28125 71.08561706542969 264720.46875 71.41570281982422 60730.55078125 72.53408813476562 69737.1875 74.06012725830078 1958229.75 74.31327819824219 70308.203125 80.05626678466797 60258.96484375 81.0699462890625 233240.296875 81.1738510131836 72395.90625 81.2024917602539 70285.6640625 82.0652084350586 181887.125 83.08558654785156 80436.5625 84.04451751708984 216974.015625 84.0775375366211 62680.1796875 84.07781219482422 70342.0234375 84.0808334350586 23780336.0 85.06487274169922 186976.1875 85.08423614501953 143947.125 88.40316009521484 72193.3359375 95.08560180664062 242537.4375 101.10746765136719 569956.875 102.05510711669922 162058.046875 102.10272216796875 63802.5703125 105.5758056640625 70849.3359375 109.68821716308594 66469.875 111.09186553955078 389430.6875 112.07585144042969 440811.65625 115.33280944824219 64888.73828125 115.72220611572266 76034.03125 120.06591796875 108224.5234375 127.77424621582031 65859.5703125 129.10243225097656 18649714.0 130.05010986328125 79158.984375 130.0864715576172 1221252.375 147.11302185058594 1539785.5 151.0867462158203 70707.921875 167.60629272460938 65010.80078125 179.54637145996094 61949.734375 182.0064239501953 78522.1953125 187.1078338623047 93014.2265625 230.15000915527344 90736.5390625 231.1339111328125 107950.6328125 248.16110229492188 173190.65625 338.31890869140625 70010.7421875 368.3515930175781 75751.5 396.3482666015625 238037.34375 403.8812561035156 64944.73828125 405.38433837890625 743718.6875 408.66522216796875 77749.8359375 423.39495849609375 5070449.0 423.4140625 111126.0234375 424.39898681640625 83554.859375 441.4056091308594 241798.296875 448.33599853515625 75590.7578125 450.74627685546875 75723.421875 506.4335021972656 110046.6796875 524.4426879882812 2453139.25 542.453369140625 7909993.0 543.4569702148438 145524.03125 570.7931518554688 69407.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6E PEPMASS=627.484571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Trp (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(42)40-33(25-21-22-27-38)36(43)41-34(37(44)45)28-30-29-39-32-24-20-19-23-31(30)32/h19-20,23-24,29,33-34,39H,2-18,21-22,25-28,38H2,1H3,(H,40,42)(H,41,43)(H,44,45)/t33-,34-/m0/s1 INCHIAUX=SHIYJHPZJRTGBW-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6E SCANS=3761 ADDUCT=[M+H]+ EXACTMASS=626.47711 FORMULA=C37H62N4O4 SPLASH=splash10-003r-3900102000-878bc066f736f9eb2a8c MS2_EXPLAINED_INTENSITY=0.8214 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05430603027344 123330.6484375 68.51693725585938 44083.21875 69.06999206542969 71159.90625 69.72068786621094 322527.09375 70.06520080566406 57003.5546875 71.08557891845703 55722.8515625 83.0855712890625 62252.26953125 84.08081817626953 9503265.0 85.0841064453125 64248.9140625 95.08561706542969 90709.609375 101.01497650146484 46891.80078125 101.10746002197266 202882.75 107.83522033691406 40916.125 108.83777618408203 41032.30859375 109.20740509033203 40628.8828125 111.09187316894531 40609.15234375 112.07584381103516 136031.421875 115.05438995361328 256421.40625 117.05751037597656 192987.03125 118.06527709960938 282136.71875 125.43769836425781 40373.3828125 129.1024169921875 5731680.5 130.06529235839844 1212447.5 130.08644104003906 1395587.0 130.08937072753906 27856.1796875 130.5061798095703 46813.87109375 131.52096557617188 40925.10546875 132.08094787597656 2214401.5 142.06529235839844 468117.46875 144.0775909423828 49286.09765625 144.080810546875 225210.28125 146.06016540527344 468995.6875 147.1129608154297 2067293.75 158.0601806640625 116745.984375 158.08412170410156 118392.4296875 159.09181213378906 6050407.5 160.075927734375 292955.9375 160.09532165527344 54356.0546875 169.0761260986328 158963.078125 170.06016540527344 751987.0 187.08673095703125 244297.4375 188.07073974609375 680225.0 196.08676147460938 47624.87890625 205.09735107421875 174874.9375 225.13916015625 55889.0859375 227.38790893554688 66433.453125 235.05471801757812 38738.81640625 288.1711120605469 75281.0078125 333.19287109375 193761.328125 352.3215637207031 59656.80078125 405.3843994140625 261509.28125 407.9560241699219 47543.44140625 423.3948669433594 1689088.25 441.4053955078125 118661.6484375 443.1383361816406 52529.05859375 453.3842468261719 562084.6875 481.3791198730469 391063.53125 589.1485595703125 42164.5859375 593.0641479492188 40792.515625 609.4735717773438 71201.3203125 610.4583740234375 54687.2578125 627.3978271484375 97109.140625 627.484619140625 6884569.0 628.4898681640625 61770.375 628.79150390625 43425.66796875 631.2088623046875 51410.22265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6F PEPMASS=604.468337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6F SCANS=3311 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-003r-9700201000-db25dba179e454aa1867 MS2_EXPLAINED_INTENSITY=0.8882 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.49940490722656 97879.984375 67.05432891845703 310480.375 67.16339111328125 441308.90625 69.07002258300781 295061.65625 70.0651626586914 198892.875 71.08562469482422 159010.640625 75.9940414428711 112484.359375 84.07744598388672 142365.71875 84.0808334350586 37709404.0 84.08379364013672 141791.265625 85.08421325683594 193321.6875 86.05132293701172 108387.6796875 91.05431365966797 552329.875 94.06519317626953 122306.390625 95.04931640625 119154.46875 95.08562469482422 123197.140625 95.89124298095703 102318.5390625 101.10743713378906 640157.4375 106.10078430175781 116630.8046875 107.1605453491211 93208.734375 107.63788604736328 87314.09375 111.0918960571289 644421.4375 112.07586669921875 579643.25 115.42339324951172 105686.6953125 119.04933166503906 280637.1875 123.0441665649414 116271.640625 124.39683532714844 96922.921875 129.10244750976562 29637294.0 129.10792541503906 163592.25 129.10845947265625 127751.5390625 130.08642578125 382852.9375 136.07589721679688 1288926.0 147.11288452148438 378326.1875 148.0582275390625 114564.1015625 150.09176635742188 113731.4375 165.05499267578125 232942.84375 168.56004333496094 122289.1796875 182.08128356933594 298830.5625 188.79238891601562 110419.015625 224.19859313964844 102454.21875 292.16595458984375 116363.15625 310.1766052246094 396583.125 405.3841247558594 1364175.875 423.3759765625 252282.125 423.3949890136719 10139297.0 441.4056701660156 440180.0 473.8714904785156 95400.9609375 498.4277038574219 147495.40625 542.546630859375 89432.765625 586.4590454101562 524848.375 587.4421997070312 243743.5625 604.4364624023438 219561.09375 604.4688110351562 8193836.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6G PEPMASS=604.468652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6G SCANS=3216 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-0f8i-5900004000-f99164d349f110802754 MS2_EXPLAINED_INTENSITY=0.7492 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 188701.078125 67.16340637207031 819622.625 67.54767608642578 70014.796875 69.06993865966797 106701.34375 71.08557891845703 198993.796875 71.62117004394531 58650.91015625 72.76182556152344 57505.84375 75.60725402832031 59460.8984375 77.82856750488281 62605.83984375 81.07001495361328 101831.234375 83.55531311035156 58797.7890625 84.08084869384766 14647450.0 86.60844421386719 57857.9140625 91.05237579345703 134002.0 91.05432891845703 5816269.0 91.05697631835938 98149.46875 91.4908447265625 77132.7578125 95.08562469482422 138686.140625 101.10747528076172 184908.640625 105.2324447631836 62280.21484375 107.04924774169922 242103.65625 108.08106231689453 63761.25390625 109.0650863647461 137988.640625 111.09187316894531 92989.2265625 118.06532287597656 278613.78125 119.0493392944336 3981471.5 129.10244750976562 3002313.5 130.0864715576172 5973913.0 136.06906127929688 96746.2109375 136.07586669921875 18654618.0 137.07945251464844 76027.1171875 147.04434204101562 236748.28125 147.11300659179688 7599786.0 247.28416442871094 71764.8046875 279.2357177734375 64163.90234375 310.176513671875 580224.6875 320.64825439453125 63339.34375 391.2608642578125 66386.265625 430.36834716796875 480459.21875 441.40582275390625 247498.5 458.3641052246094 264964.21875 507.7732849121094 62934.31640625 586.459716796875 183421.6875 604.4064331054688 130211.359375 604.4689331054688 19021380.0 605.4715576171875 142143.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6H PEPMASS=600.451721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6H SCANS=2742 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-6400109000-49ff7029abb03c6bf2ee MS2_EXPLAINED_INTENSITY=0.5641 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.71707916259766 954708.625 66.8841552734375 57793.890625 67.05430603027344 188322.65625 67.75960540771484 65469.2109375 68.04957580566406 261177.78125 69.06993103027344 198246.53125 70.065185546875 10003475.0 71.0492172241211 791676.0625 71.08560943603516 314142.375 72.08084869384766 812646.8125 74.02376556396484 66374.7109375 75.02635192871094 70420.5625 81.06990814208984 277667.125 82.06523132324219 59638.90234375 83.08557891845703 68512.921875 84.08089447021484 96685.3828125 85.07608032226562 314637.09375 85.10127258300781 231960.15625 87.02638244628906 92339.0703125 88.07572937011719 157200.5 94.87539672851562 60412.10546875 95.06047058105469 972137.4375 95.08565521240234 277013.6875 96.0444107055664 59148.78515625 97.07610321044922 762119.75 97.1011734008789 71542.3046875 98.06011962890625 218747.15625 98.89131164550781 57602.2109375 99.37982177734375 55973.6171875 102.05516052246094 58619.01953125 103.25094604492188 58977.31640625 104.05297088623047 461628.59375 109.10125732421875 115357.0625 111.9763412475586 61730.7734375 112.08709716796875 3526327.5 112.08908081054688 36747.19921875 113.0711669921875 329267.21875 114.10276794433594 748992.625 115.0867919921875 1630282.25 115.08926391601562 34390.25 116.07076263427734 1274298.25 123.11727142333984 63388.328125 130.09764099121094 702793.75 133.03199768066406 600572.3125 140.08200073242188 213139.03125 150.058349609375 323536.78125 153.1024169921875 196520.59375 158.09259033203125 1519373.875 172.09988403320312 66507.4375 175.119140625 923564.0625 177.03627014160156 58310.421875 178.058837890625 191212.15625 184.07904052734375 91045.265625 199.95291137695312 64330.55078125 203.0424346923828 56662.12109375 238.8035430908203 64204.27734375 243.1273651123047 118536.953125 244.73252868652344 54897.71875 246.12734985351562 258371.34375 247.111083984375 71884.40625 272.10650634765625 110931.71875 276.31640625 74995.375 286.5660400390625 69973.6953125 289.1331481933594 430524.1875 298.2194519042969 66181.0078125 305.09942626953125 56133.55078125 312.3265380859375 739987.0625 312.7823181152344 52920.73046875 344.2738342285156 60575.0625 366.37310791015625 87005.4453125 389.83837890625 53738.03125 392.7039489746094 70371.8203125 404.8150634765625 62024.9375 406.3797607421875 220127.78125 409.3796081542969 186226.5625 410.3631896972656 614990.75 416.14990234375 59772.07421875 434.37457275390625 143245.78125 451.4010314941406 645729.9375 452.38543701171875 170925.1875 463.38958740234375 74053.03125 469.4115295410156 1873641.375 491.404052734375 61455.0546875 520.219970703125 64012.3359375 543.1282958984375 59298.41796875 569.0411376953125 56759.6875 576.8117065429688 54208.796875 582.4405517578125 77184.0703125 583.4263305664062 122824.0078125 600.451904296875 25071934.0 600.5165405273438 257712.96875 601.4556884765625 180167.90625 602.3341674804688 62704.23046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6I PEPMASS=600.451894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6I SCANS=3734 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-4300109000-a43ed6aa69fbbf2a6315 MS2_EXPLAINED_INTENSITY=0.4994 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.77183532714844 18969.4609375 66.35259246826172 19984.564453125 66.7170639038086 501962.53125 67.05428314208984 112707.640625 68.0495834350586 129905.9296875 69.0699691772461 57562.6953125 70.06242370605469 22049.9921875 70.06519317626953 4385280.5 70.06743621826172 26151.609375 71.04923248291016 300677.28125 71.0855941772461 206606.171875 71.62147521972656 19219.064453125 71.87762451171875 15208.9130859375 72.08086395263672 420974.125 72.2131118774414 17523.3984375 73.51347351074219 15719.228515625 74.06011199951172 52286.484375 75.0263671875 34616.4453125 75.28643035888672 16515.9921875 77.42320251464844 19292.19921875 79.87403869628906 16644.115234375 80.04951477050781 30122.0390625 81.06996154785156 122205.7890625 81.77435302734375 16340.8984375 83.08562469482422 25627.322265625 84.08081817626953 50351.65234375 85.07608795166016 170247.625 85.10127258300781 123962.7578125 88.07051849365234 17230.84375 88.07579803466797 129025.703125 89.0420150756836 28187.615234375 89.31422424316406 17123.083984375 91.42353820800781 17772.2265625 94.12161254882812 15842.3857421875 95.06047821044922 524097.96875 95.08561706542969 142659.28125 95.60298919677734 18172.80859375 97.0761489868164 370496.84375 97.10124969482422 66487.3203125 98.06010437011719 140163.421875 102.05506896972656 30568.57421875 104.05297088623047 278966.21875 106.09996032714844 16705.69140625 109.10137939453125 83764.328125 111.11677551269531 20507.84375 112.08354187011719 20520.900390625 112.08412170410156 24757.427734375 112.08710479736328 1658482.25 113.0711898803711 97768.6015625 114.10276794433594 295875.4375 115.0867919921875 622976.4375 116.07079315185547 466168.875 118.74432373046875 15627.421875 123.11713409423828 30881.0625 125.0709228515625 22133.59375 127.25496673583984 19571.119140625 130.09768676757812 265434.125 133.03192138671875 201224.625 135.09170532226562 29939.953125 136.07601928710938 19898.0859375 140.08197021484375 73370.109375 141.06597900390625 47390.91015625 142.79959106445312 16792.037109375 143.82118225097656 19345.943359375 150.0585479736328 225712.546875 150.10275268554688 21202.005859375 153.10238647460938 110164.71875 157.10848999023438 38282.3671875 158.09259033203125 541395.625 158.0967254638672 22243.154296875 160.4405517578125 19614.3046875 164.4314422607422 16539.005859375 175.1142120361328 29468.8515625 175.11907958984375 409366.78125 176.10963439941406 19953.640625 178.09767150878906 32686.55859375 184.07911682128906 38891.98828125 195.7185516357422 16952.423828125 207.41561889648438 17101.37890625 221.73565673828125 19460.421875 226.62147521972656 21303.470703125 235.7472381591797 17565.75390625 243.1273193359375 49412.8515625 246.12742614746094 49708.1953125 247.11143493652344 27605.173828125 272.1075744628906 21405.8359375 277.026123046875 16146.6259765625 289.13330078125 137510.203125 312.3265380859375 373028.40625 365.3890686035156 21592.6171875 396.3479309082031 20883.634765625 406.3798522949219 59633.921875 409.3787536621094 39801.27734375 410.3631591796875 206087.984375 434.3746337890625 129481.109375 451.4010009765625 386133.5 452.38507080078125 65270.0390625 469.38946533203125 33094.51171875 469.4116516113281 1076098.5 469.4338684082031 30488.49609375 491.4844970703125 17392.7890625 527.3888549804688 31898.7421875 541.40576171875 20046.1484375 583.4254760742188 52026.77734375 600.3876342773438 77461.4921875 600.4002075195312 46771.87109375 600.4521484375 14785723.0 600.5045776367188 47442.47265625 600.5156860351562 88798.8359375 601.4555053710938 143773.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6J PEPMASS=591.418335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6J SCANS=4594 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900010000-c1a7982a6e90fe3574d7 MS2_EXPLAINED_INTENSITY=0.8515 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.29481506347656 6692.97705078125 65.71316528320312 34509.02734375 67.0543212890625 10325.9384765625 67.74915313720703 7110.345703125 69.0565414428711 6761.41943359375 70.06517791748047 64526.17578125 71.08556365966797 9180.54296875 74.06010437011719 13656.1435546875 77.09989166259766 7121.35546875 81.63831329345703 6614.3271484375 91.05430603027344 37041.65625 91.07891845703125 6845.73681640625 93.06995391845703 91446.578125 95.04923248291016 20557.53125 102.05496215820312 17934.32421875 103.05433654785156 287491.3125 104.05297088623047 128849.6484375 105.11212158203125 6637.84423828125 107.19507598876953 5983.9951171875 111.11748504638672 6312.96435546875 118.06536102294922 8193.888671875 119.0731430053711 6714.24267578125 120.08086395263672 3872346.75 120.08676147460938 23106.943359375 121.08429718017578 22636.587890625 133.0319366455078 118933.890625 133.08612060546875 9502.3828125 136.07591247558594 7173.38720703125 150.0584716796875 381134.46875 158.09634399414062 14716.267578125 203.1179962158203 13669.7724609375 223.53411865234375 6037.52978515625 237.1875 8268.3701171875 262.8086853027344 6734.69482421875 297.12689208984375 26807.47265625 341.08734130859375 7468.3994140625 348.1616516113281 7893.6396484375 414.3342590332031 8358.44921875 414.37359619140625 149094.140625 415.3758850097656 7804.732421875 432.3449401855469 15178.7255859375 437.8903503417969 7426.294921875 442.3684387207031 159390.328125 469.6796875 8435.322265625 485.4017028808594 8113.99658203125 501.3658142089844 8482.3232421875 549.9817504882812 6811.9951171875 568.6093139648438 6614.505859375 591.4160766601562 763382.9375 592.4205932617188 14613.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6K PEPMASS=591.419155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6K SCANS=2577 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-03k9-2900020000-d649fe609ae96c9855e5 MS2_EXPLAINED_INTENSITY=0.5182 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.41214752197266 6885.89404296875 64.46269989013672 7642.705078125 65.83129119873047 72129.34375 67.05423736572266 18398.998046875 69.0699462890625 12236.3388671875 70.06522369384766 8880.8828125 70.29183959960938 7281.63037109375 71.08557891845703 10473.513671875 74.79297637939453 7309.55029296875 81.044677734375 24977.798828125 82.05268096923828 22449.484375 83.06044006347656 360895.65625 84.0808334350586 995643.5625 90.73155975341797 8257.0712890625 90.76839447021484 7433.63232421875 93.04296112060547 7993.66943359375 93.0448226928711 231638.671875 93.07001495361328 8876.7001953125 95.0605239868164 24382.755859375 96.08094787597656 10161.201171875 96.81104278564453 9079.8466796875 101.10746765136719 15230.998046875 103.05439758300781 31459.064453125 104.0528564453125 20927.205078125 104.05767822265625 10513.2490234375 110.0649642944336 10052.634765625 110.07136535644531 3600606.75 110.07617950439453 10810.53125 110.07914733886719 9638.388671875 111.05549621582031 45545.3125 111.09181213378906 14863.1591796875 112.07585906982422 16781.3984375 120.08096313476562 659261.375 120.0849838256836 10313.8330078125 121.03982543945312 23194.21875 121.0843276977539 172383.8125 121.82939910888672 7370.11572265625 129.1024169921875 254840.015625 129.1072235107422 8368.52734375 133.0319366455078 26022.560546875 138.06625366210938 10748.810546875 144.10206604003906 18192.123046875 150.05845642089844 72085.8046875 153.06591796875 12313.2626953125 161.1284637451172 10737.740234375 168.7895050048828 9160.583984375 170.0830535888672 11780.3232421875 170.092529296875 2832738.5 170.1021728515625 17815.9453125 176.11837768554688 12262.3671875 203.12815856933594 8072.259765625 227.38446044921875 8783.2392578125 231.12417602539062 73103.5078125 245.6676483154297 9093.12109375 298.1874694824219 19051.517578125 350.7734375 8565.4208984375 358.3109130859375 20605.265625 359.3146057128906 56747.08203125 386.3056335449219 25377.798828125 387.3091735839844 98294.1484375 404.3636169433594 34243.53125 405.3838806152344 18524.43359375 423.3951416015625 34909.85546875 432.3589782714844 85691.8125 458.2719421386719 8103.17724609375 461.85418701171875 9161.546875 488.3556213378906 13078.7490234375 542.4441528320312 29954.36328125 560.4539184570312 16329.26953125 568.0803833007812 7650.33837890625 574.4695434570312 126313.4765625 592.4801025390625 1720376.75 593.4825439453125 17511.744140625 606.42041015625 8446.154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6L PEPMASS=591.419312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6L SCANS=4119 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900000000-a469960ce8e160e286e5 MS2_EXPLAINED_INTENSITY=0.9743 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05431365966797 78940.3359375 69.06993865966797 35041.60546875 71.08560943603516 92363.375 74.02373504638672 91046.171875 74.06012725830078 77923.65625 75.31657409667969 15091.1318359375 77.03878784179688 70038.9609375 79.05433654785156 48949.625 81.06997680664062 79933.1640625 81.39299774169922 14008.8203125 82.4214096069336 15971.3720703125 83.08573913574219 19763.52734375 84.04444885253906 52306.046875 85.0107421875 17042.845703125 85.02849578857422 28634.435546875 85.10122680664062 49151.67578125 87.02637481689453 172847.578125 91.05431365966797 483744.5 93.06996154785156 1017549.0625 94.06534576416016 14271.931640625 95.04924011230469 253665.421875 95.08561706542969 86580.9140625 97.10124206542969 21255.130859375 99.8452377319336 15443.150390625 102.04653930664062 32616.568359375 102.05511474609375 312492.59375 102.91633605957031 17868.5234375 103.05435943603516 3393898.5 104.04986572265625 20521.625 104.05021667480469 26663.35546875 104.052978515625 1753668.375 104.0575942993164 24610.291015625 105.0369644165039 30765.646484375 105.0447769165039 71332.5546875 105.06996154785156 50849.96875 107.04918670654297 22011.6796875 109.10118865966797 32855.99609375 118.0653076171875 103211.4609375 119.07308959960938 121212.0859375 120.04493713378906 57336.23046875 120.04786682128906 27357.423828125 120.05441284179688 16385.17578125 120.07008361816406 63762.44140625 120.0719985961914 57719.34375 120.07341766357422 121861.234375 120.07515716552734 532453.8125 120.07604217529297 446975.8125 120.07777404785156 1338448.125 120.08074951171875 57958856.0 120.08661651611328 226783.96875 120.0881118774414 121847.1875 120.08988189697266 76783.9921875 120.09309387207031 42206.39453125 120.1152114868164 93341.453125 120.12820434570312 21436.3359375 121.06500244140625 58021.37890625 121.08426666259766 185770.0625 130.05003356933594 18438.16796875 130.06520080566406 28171.896484375 131.0494842529297 44538.25 133.03195190429688 1403011.625 144.08084106445312 35399.71875 144.81849670410156 20333.642578125 148.07589721679688 56128.6640625 150.050537109375 23371.025390625 150.05845642089844 4702216.5 158.09654235839844 116018.5546875 180.8385009765625 14421.7626953125 203.11798095703125 129813.5625 213.92904663085938 16898.859375 223.69374084472656 18503.8203125 230.3163299560547 14264.0302734375 251.1217803955078 77434.265625 279.1164245605469 24706.689453125 297.1271057128906 297682.03125 342.40185546875 17584.09375 397.7662048339844 16248.4326171875 414.3734130859375 2277036.75 415.3766784667969 18577.806640625 442.36834716796875 1694806.75 449.17791748046875 19362.91015625 546.0122680664062 18904.470703125 546.040771484375 35962.30859375 570.0933837890625 14982.923828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6M PEPMASS=541.403243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6M SCANS=2296 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00di-9004000000-8d8b1c504a3079024a8f MS2_EXPLAINED_INTENSITY=0.9656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.87834930419922 6309.5048828125 67.05429077148438 9951.8505859375 68.04959106445312 12611.6943359375 69.43567657470703 5761.27978515625 70.05011749267578 6246.8359375 70.06515502929688 2258580.0 70.06793975830078 8526.1171875 70.08078002929688 5066.517578125 71.0855712890625 13047.9423828125 74.01590728759766 7301.7255859375 77.67811584472656 5449.119140625 84.0444107055664 10656.0380859375 84.08082580566406 55581.50390625 88.86139678955078 6155.17138671875 95.08563995361328 8270.228515625 96.08064270019531 7093.78955078125 105.06996154785156 9839.0673828125 129.10232543945312 20511.271484375 130.04998779296875 25826.810546875 134.88014221191406 6260.259765625 166.24679565429688 7732.19775390625 177.2598419189453 5872.6005859375 183.60215759277344 5421.0498046875 183.75152587890625 5396.2919921875 210.74021911621094 5670.7119140625 227.38807678222656 5814.6943359375 247.11134338378906 41200.3671875 247.85231018066406 6695.39892578125 293.2951354980469 5618.2138671875 308.27880859375 8316.5595703125 308.2951354980469 558076.5625 336.2900695800781 700742.8125 337.2947692871094 7324.41455078125 344.58843994140625 6133.17236328125 394.3708801269531 6202.31396484375 437.33740234375 51028.58203125 485.3409423828125 101625.6640625 538.7057495117188 6190.65087890625 541.4310913085938 10601.2451171875 541.4761962890625 8165.94287109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6N PEPMASS=541.403625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6N SCANS=4361 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00di-9001000000-e23595108ed1306be677 MS2_EXPLAINED_INTENSITY=0.9432 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.547027587890625 28328.671875 68.04960632324219 67554.2421875 69.06995391845703 81610.234375 70.0287857055664 81302.8984375 70.05004119873047 32019.04296875 70.0625228881836 41840.4140625 70.06282043457031 55475.7109375 70.0651626586914 11930101.0 70.0674819946289 44062.32421875 70.06791687011719 29477.734375 70.06854248046875 31219.966796875 70.08094024658203 27550.115234375 70.88013458251953 26944.162109375 71.06858825683594 31762.771484375 71.08558654785156 54324.5859375 72.08082580566406 92802.7734375 76.1411361694336 30013.796875 81.0699462890625 40598.61328125 84.04444885253906 34050.37890625 84.08087158203125 49932.7109375 85.37039184570312 26350.603515625 86.09651184082031 646188.3125 87.3694839477539 25827.521484375 88.03936004638672 578056.9375 95.08556365966797 88318.9609375 102.05501556396484 83443.3046875 102.80162048339844 30353.736328125 103.09916687011719 27758.041015625 107.8816146850586 26185.40625 109.70441436767578 24833.69921875 113.10743713378906 24968.17578125 118.39417266845703 26915.19921875 127.0653076171875 28046.21875 128.5616455078125 32191.865234375 130.04978942871094 30790.01171875 132.1020965576172 438677.0 136.88705444335938 27989.486328125 142.3982696533203 27413.830078125 147.10372924804688 29610.806640625 153.1023712158203 51752.125 184.0533905029297 30477.9140625 186.43699645996094 29207.041015625 201.1061248779297 33795.23046875 214.3712921142578 24753.8671875 216.74325561523438 24663.671875 220.88058471679688 30735.322265625 232.51495361328125 34838.70703125 247.11143493652344 237162.453125 247.1291046142578 32102.384765625 255.49127197265625 32158.431640625 276.78411865234375 30076.095703125 285.43170166015625 30175.37109375 306.38006591796875 26788.83203125 349.81146240234375 27995.591796875 364.357666015625 1651457.75 392.3527526855469 1144565.375 410.32745361328125 79523.6875 431.5772705078125 26689.677734375 432.2267761230469 28447.720703125 452.8321533203125 27338.12890625 458.148193359375 25940.712890625 467.3851318359375 46680.59765625 541.4049072265625 34793.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6O PEPMASS=531.382629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6O SCANS=3484 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-4901000000-850795835cc59afa0e29 MS2_EXPLAINED_INTENSITY=0.9845 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.04159164428711 58531.87109375 57.06993865966797 239451.03125 60.04227066040039 57546.06640625 60.042747497558594 98040.40625 60.044525146484375 5208139.0 61.00925827026367 18539.302734375 61.00947952270508 29776.287109375 61.010711669921875 1812533.0 62.44794464111328 13474.24609375 62.57048797607422 14420.69921875 67.05429077148438 165142.90625 67.12152099609375 14589.087890625 68.04961395263672 32773.671875 69.06996154785156 89899.1875 70.02874755859375 77161.90625 70.06517028808594 113672.109375 71.08556365966797 212770.8125 72.04448699951172 27689.9609375 74.0237045288086 155727.984375 74.06011199951172 157823.75 74.99002075195312 23491.50390625 75.02641296386719 39627.3984375 79.05426788330078 16038.0927734375 79.587646484375 13391.1982421875 80.04959106445312 74475.0234375 81.06991577148438 185523.1875 82.0650863647461 28395.634765625 83.08557891845703 74232.03125 84.04444885253906 163824.09375 84.0808334350586 50743.6953125 85.02842712402344 87524.9609375 85.10126495361328 117943.1171875 87.0263671875 296826.1875 87.05535888671875 309237.46875 87.05693817138672 22851.583984375 88.03944396972656 69466.9375 95.08557891845703 178433.6875 96.04442596435547 13747.15234375 97.07609558105469 92253.3203125 97.10132598876953 30431.833984375 98.0601577758789 129686.609375 98.0965347290039 47319.70703125 102.05506134033203 667978.25 104.05296325683594 3617415.25 105.00054168701172 24286.9375 105.03702545166016 27476.314453125 109.10128784179688 51449.30078125 111.92301940917969 13227.708984375 114.05498504638672 15632.171875 123.11725616455078 19951.419921875 125.0710678100586 175404.65625 125.42123413085938 13089.2119140625 126.05509185791016 56702.69921875 130.0499725341797 75102.7421875 130.83917236328125 13256.375 133.0319366455078 3072879.0 137.7926788330078 15239.3642578125 142.05014038085938 26174.427734375 142.61163330078125 14901.8876953125 143.08164978027344 544246.6875 148.15719604492188 13690.51171875 150.0481719970703 30014.7734375 150.05014038085938 42425.84765625 150.0583038330078 10128734.0 150.06613159179688 56700.4296875 171.07655334472656 109255.3125 173.0743865966797 269226.28125 175.66319274902344 14323.421875 189.08689880371094 39684.9140625 190.05352783203125 73000.5703125 191.0850372314453 170753.484375 201.06919860839844 38716.18359375 205.20144653320312 17657.115234375 210.11924743652344 14117.8408203125 219.07989501953125 148607.40625 220.15408325195312 14051.2744140625 237.090576171875 600144.8125 308.3307800292969 53619.2109375 320.3311462402344 25200.435546875 336.3265380859375 275844.125 352.32025146484375 48114.828125 354.3370056152344 538976.25 358.2071228027344 17706.6015625 364.3213806152344 84015.7265625 382.33184814453125 1511354.875 382.3527526855469 16450.974609375 382.3553161621094 18856.5546875 419.3623962402344 18494.130859375 423.086669921875 17020.732421875 435.35650634765625 24124.14453125 467.3660583496094 24516.21875 513.372314453125 1438125.875 515.3394775390625 14501.521484375 531.3821411132812 25446.291015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6P PEPMASS=531.382649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6P SCANS=1774 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-4901100000-6b7131b04010dc7efb19 MS2_EXPLAINED_INTENSITY=0.9095 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069923400878906 14837.828125 57.95105743408203 2664.256591796875 59.39826202392578 3218.988525390625 60.04445266723633 195614.34375 61.01068878173828 46425.75 62.45977020263672 2655.90185546875 64.71189880371094 3034.9716796875 67.05416870117188 3804.57763671875 71.08555603027344 7139.28857421875 72.5037841796875 2920.52783203125 74.02374267578125 3906.88037109375 79.94173431396484 2937.6845703125 83.0604019165039 5675.85595703125 84.04450988769531 5525.48095703125 84.08084106445312 5056.9375 85.10132598876953 4246.66064453125 85.46873474121094 2889.272216796875 87.02637481689453 5936.54931640625 87.05532836914062 5193.92822265625 93.04483032226562 4945.529296875 95.08560943603516 6106.54931640625 97.0759506225586 3716.56201171875 102.05506134033203 19462.455078125 104.05294799804688 104378.5859375 110.07141876220703 40858.78125 125.04883575439453 3265.9267578125 125.07115173339844 3251.442626953125 128.26126098632812 3049.63818359375 133.03196716308594 75754.5859375 141.85015869140625 3188.701904296875 143.0816192626953 9334.8359375 147.96104431152344 3168.485595703125 150.05845642089844 394840.65625 156.07691955566406 19065.40625 171.07650756835938 8994.2958984375 173.0745086669922 6218.9609375 184.85623168945312 3166.417236328125 187.93797302246094 3103.893798828125 191.08523559570312 5689.30859375 204.99887084960938 3958.105712890625 219.0800323486328 4935.35546875 231.13702392578125 3076.063232421875 235.3413848876953 3581.982421875 237.09039306640625 15270.1142578125 237.29782104492188 3730.91259765625 250.09739685058594 2877.987548828125 250.16754150390625 3019.91650390625 251.7200469970703 3314.671630859375 277.9879150390625 3335.274658203125 280.26422119140625 4507.29736328125 281.5033874511719 3506.210205078125 298.2744140625 17311.517578125 326.2693176269531 87009.7734375 350.7109680175781 3225.60205078125 376.2964782714844 3274.363525390625 399.2364196777344 3212.731201171875 409.3062744140625 10808.203125 422.167236328125 2953.717529296875 426.756103515625 3032.253662109375 457.3096618652344 49658.46875 475.3204345703125 12476.171875 479.47174072265625 3330.749755859375 513.3539428710938 5107.056640625 531.316162109375 3939.677001953125 531.3646240234375 9297.2119140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6Q PEPMASS=545.398376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6Q SCANS=1897 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-0fk9-9704100000-1b03dc10dba9ff701352 MS2_EXPLAINED_INTENSITY=0.9567 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06516647338867 5309.9912109375 58.811275482177734 2878.84814453125 61.01069259643555 33380.5078125 65.26392364501953 3117.581298828125 67.05430603027344 6208.7353515625 69.06996154785156 4828.765625 69.94304656982422 2972.1357421875 71.08560943603516 14299.9912109375 73.48550415039062 3167.01025390625 74.06007385253906 520089.875 75.0440902709961 4794.26708984375 81.06987762451172 8102.5537109375 83.08549499511719 5983.37890625 84.04444122314453 16634.017578125 84.08079528808594 6209.97998046875 85.1011962890625 11312.0703125 87.02629852294922 6365.861328125 94.06510162353516 3811.343017578125 94.5427017211914 2969.420166015625 95.08551788330078 16263.9541015625 95.60601806640625 2921.820556640625 97.10118865966797 3381.98779296875 102.0550308227539 21735.5546875 103.7728500366211 3083.67724609375 104.05291748046875 82531.875 109.10124206542969 4445.7236328125 119.30868530273438 2735.655517578125 133.0319366455078 78689.8828125 139.0867919921875 4785.865234375 150.05426025390625 3593.68798828125 150.0584259033203 307775.0625 150.06398010253906 4308.12353515625 153.9179229736328 3040.319091796875 185.0922393798828 12126.3828125 189.68096923828125 2659.255126953125 189.86383056640625 2841.79931640625 190.05360412597656 5759.568359375 195.14601135253906 2728.745361328125 201.41685485839844 3409.606689453125 205.10052490234375 3816.31494140625 222.31365966796875 3137.205810546875 222.58164978027344 3200.2666015625 227.38687133789062 3496.913330078125 251.10618591308594 7690.72021484375 255.75347900390625 3262.288330078125 259.2308044433594 3150.935791015625 286.3826599121094 3126.8427734375 294.2789306640625 7800.7021484375 296.25830078125 4042.31298828125 312.2900085449219 85958.296875 322.27423095703125 4760.8212890625 330.66552734375 2985.348876953125 336.05615234375 3267.072265625 340.28485107421875 228233.171875 398.7706604003906 2894.10205078125 423.3221435546875 15099.5908203125 449.9384460449219 3589.969970703125 471.3254089355469 62619.98828125 489.3364562988281 4418.443359375 545.3926391601562 5723.13330078125 548.0411987304688 3484.898193359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6R PEPMASS=545.398865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6R SCANS=1784 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-00di-4200900000-b0a35ee5dd67736bf11d MS2_EXPLAINED_INTENSITY=0.8822 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065242767333984 10098.544921875 61.01072692871094 14646.6396484375 62.36213302612305 2870.348388671875 67.05426788330078 3315.027099609375 68.81623840332031 3139.288330078125 70.06517028808594 4772.10986328125 71.08558654785156 4574.85888671875 74.06017303466797 7390.92822265625 76.58890533447266 2927.570556640625 81.07000732421875 6142.63671875 82.06521606445312 3736.22705078125 84.04444885253906 40172.86328125 86.22905731201172 3106.17333984375 87.05532836914062 4825.00244140625 88.73270416259766 3355.1279296875 90.09487915039062 2827.63525390625 94.06522369384766 6349.22900390625 95.08567810058594 6599.77587890625 102.05508422851562 12911.3173828125 104.05305480957031 8298.4931640625 105.06991577148438 7014.40185546875 108.13058471679688 2795.88037109375 111.0418701171875 3432.837890625 111.09190368652344 8082.61474609375 133.03204345703125 5577.35986328125 133.0609130859375 4138.44140625 133.08595275878906 3132.4677734375 133.55300903320312 2778.233642578125 139.08665466308594 3289.35791015625 150.05828857421875 5559.70654296875 168.9351348876953 2735.384521484375 176.0740509033203 7302.4306640625 190.0536346435547 3857.86669921875 192.016845703125 3321.99951171875 227.31637573242188 3471.72802734375 238.13064575195312 2764.795654296875 294.27972412109375 10314.3427734375 377.5267333984375 2848.330810546875 379.2964782714844 4541.65283203125 423.32244873046875 8984.5947265625 424.310302734375 2904.43115234375 435.7771301269531 3141.558349609375 451.6711120605469 2797.005859375 464.5552978515625 2821.83154296875 471.30328369140625 6728.423828125 471.32550048828125 223059.734375 471.34765625 5691.9091796875 545.3316040039062 6948.0341796875 545.3928833007812 8106.8515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6S PEPMASS=527.387512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6S SCANS=3539 ADDUCT=[M-H2O+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-004i-5200090000-6cc890b1e57831f112d9 MS2_EXPLAINED_INTENSITY=0.4885 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 680214.1875 57.03355407714844 122995.265625 57.06993865966797 425930.6875 58.063846588134766 10907.1044921875 58.065185546875 897179.6875 58.06631088256836 18060.173828125 58.066532135009766 9895.9794921875 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104.05294799804688 534105.1875 105.95706939697266 8458.57421875 107.08561706542969 12882.859375 109.07596588134766 8592.4853515625 109.10128021240234 71242.109375 110.06007385253906 46603.25 110.0965805053711 12916.001953125 111.09181213378906 360073.03125 112.07581329345703 178263.859375 112.08712768554688 9460.796875 112.11209106445312 12846.529296875 114.03765106201172 11042.9208984375 114.0550308227539 26147.744140625 115.08683013916016 16055.392578125 116.07083892822266 20531.82421875 121.07635498046875 11899.0322265625 122.06018829345703 128030.84375 123.11685180664062 12884.693359375 124.07588958740234 27791.521484375 124.11209869384766 19187.748046875 126.09152221679688 10915.92578125 128.07080078125 71299.7578125 130.05001831054688 60460.62890625 130.06863403320312 193302.921875 131.8448944091797 10343.068359375 131.8476104736328 13562.78515625 133.03192138671875 610049.25 138.12779235839844 15918.123046875 139.086669921875 154968.171875 140.07077026367188 53652.09765625 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336.8566589355469 8539.583984375 344.4789123535156 8237.890625 350.3419494628906 893688.6875 351.34625244140625 13262.5947265625 352.3213195800781 172062.921875 356.06842041015625 8222.5009765625 361.2688293457031 11492.390625 378.33721923828125 32651.375 396.3473815917969 46131.2734375 405.38433837890625 30355.904296875 433.3789367675781 91322.0234375 435.3582763671875 114162.546875 453.3869323730469 15882.67578125 479.38470458984375 75669.96875 481.3824768066406 239825.53125 482.99615478515625 10626.9501953125 483.3617858886719 17795.939453125 512.3626708984375 11531.8193359375 527.3878173828125 15063987.0 527.4385375976562 225826.90625 527.456787109375 34079.18359375 527.4671630859375 11097.71875 528.3912963867188 317837.53125 528.4326782226562 8453.2724609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6T PEPMASS=647.458707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Trp (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)38-32(25-26-44-2)35(41)39-33(36(42)43)27-29-28-37-31-23-21-20-22-30(29)31/h20-23,28,32-33,37H,3-19,24-27H2,1-2H3,(H,38,40)(H,39,41)(H,42,43)/t32-,33-/m0/s1 INCHIAUX=YCKNZBMATVABKA-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6T SCANS=7561 ADDUCT=[M+NH3+H]+ EXACTMASS=629.42263 FORMULA=C36H59N3O4S SPLASH=splash10-0002-1320009000-56666f91240f34fc6ba1 MS2_EXPLAINED_INTENSITY=0.4119 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.36643981933594 4710.07177734375 69.04476928710938 10407.7265625 69.0699691772461 12168.1025390625 71.94007110595703 116798.8359375 72.05157470703125 5004.46630859375 79.05425262451172 13301.3271484375 84.51185607910156 5785.77490234375 89.05972290039062 5225.27099609375 90.06318664550781 5374.34033203125 91.05427551269531 154119.8125 95.04918670654297 201875.046875 96.70634460449219 5299.81689453125 103.05435943603516 6347.7568359375 104.06211853027344 15494.2705078125 105.06995391845703 96312.3046875 107.08557891845703 12981.1455078125 110.84937286376953 4217.50390625 115.05427551269531 5962.81103515625 117.06999206542969 65719.0078125 117.54410552978516 4895.296875 119.08566284179688 74266.78125 121.10115051269531 6374.83203125 131.08563232421875 17208.45703125 132.09347534179688 66860.609375 133.08596801757812 5971.22265625 133.1013946533203 22655.322265625 137.5553436279297 4982.3056640625 141.0102081298828 38755.4453125 145.1014404296875 11581.48828125 147.11692810058594 581286.0 148.12005615234375 5419.2978515625 155.6702423095703 5967.93896484375 159.0206756591797 45177.69140625 161.13258361816406 22861.060546875 166.83265686035156 6418.58349609375 171.08074951171875 8376.0341796875 177.0460968017578 5574.64599609375 177.11184692382812 5044.80859375 189.16415405273438 8113.458984375 196.73919677734375 5583.27392578125 199.03073120117188 8723.5654296875 203.49050903320312 5310.287109375 214.66732788085938 5343.5595703125 217.0415496826172 15296.16796875 234.6602783203125 5726.7802734375 235.05201721191406 419175.0625 235.05992126464844 10202.322265625 273.1041259765625 6969.83642578125 288.7755432128906 5445.83544921875 291.11468505859375 255056.75 311.08349609375 13684.1376953125 329.1666259765625 13709.0537109375 347.17706298828125 78992.953125 367.1457824707031 8078.32275390625 385.22918701171875 11999.8798828125 433.7056579589844 6380.2666015625 441.2919921875 52338.5 591.3960571289062 15625.51171875 647.3877563476562 17235.9296875 647.4005126953125 10441.0908203125 647.4588623046875 3015446.25 647.5171508789062 8490.693359375 647.5302734375 16548.330078125 647.623291015625 5676.95849609375 648.4624633789062 89669.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6U PEPMASS=607.413882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6U SCANS=1878 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-2901100000-6875183badcff3c29200 MS2_EXPLAINED_INTENSITY=0.9628 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.03858184814453 3435.893310546875 67.05424499511719 3460.57373046875 67.13898468017578 3021.101806640625 69.06991577148438 3467.818115234375 71.08565521240234 3035.648193359375 76.61750793457031 3035.591552734375 81.06985473632812 3449.764892578125 82.94036865234375 3357.427001953125 84.04438018798828 6051.38916015625 87.02639770507812 5309.19775390625 87.62824249267578 3435.9677734375 91.05162811279297 4100.36669921875 91.05238342285156 5407.0673828125 91.05430603027344 218064.21875 91.05621337890625 5263.38623046875 95.0857162475586 4240.00732421875 96.55325317382812 3019.653564453125 97.09496307373047 2948.032470703125 100.49990844726562 2953.9345703125 102.05500793457031 8261.7080078125 104.05294799804688 43200.8046875 107.04928588867188 6424.0322265625 109.06495666503906 4398.5009765625 110.05087280273438 3073.76953125 118.0653076171875 11531.48046875 119.04933166503906 146498.078125 124.28150177001953 2722.24755859375 127.03229522705078 2812.65380859375 128.9726104736328 3638.6376953125 133.03196716308594 32641.333984375 136.0758514404297 849798.0 147.044189453125 3671.33349609375 150.05848693847656 133207.25 157.04800415039062 3147.7021484375 174.09140014648438 4410.060546875 196.44320678710938 3845.637451171875 208.36404418945312 3303.668701171875 260.4237365722656 3165.053955078125 313.1216125488281 6568.7587890625 374.3056640625 145396.265625 375.30828857421875 3228.796630859375 402.3006286621094 147389.6875 465.71044921875 3012.993896484375 503.3491516113281 14519.8916015625 514.8670043945312 3580.74560546875 604.700439453125 3630.774169921875 610.052490234375 3734.246826171875 630.4317016601562 3733.872314453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6V PEPMASS=607.413872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6V SCANS=1829 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1901000000-833c18bfab6136d499d2 MS2_EXPLAINED_INTENSITY=0.9709 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.66828918457031 2939.952880859375 65.1359634399414 3187.35498046875 67.0542984008789 3664.099365234375 71.08561706542969 3326.75830078125 72.70614624023438 2830.06396484375 72.86593627929688 3158.51708984375 74.43414306640625 2994.9794921875 81.06993865966797 3992.179931640625 82.16885375976562 3046.67626953125 83.2227783203125 2990.71826171875 84.04447174072266 6900.72314453125 87.02642059326172 6064.96435546875 89.79399108886719 2875.25732421875 90.9966049194336 3166.513916015625 91.05430603027344 281259.65625 94.06524658203125 3792.783447265625 95.0855941772461 3644.751953125 102.05512237548828 8945.99609375 104.05299377441406 51869.87890625 105.07189178466797 3229.1611328125 107.04930877685547 8929.7685546875 109.06497192382812 7340.904296875 117.85980987548828 3672.4775390625 118.06538391113281 20947.380859375 119.04933166503906 219125.015625 123.31279754638672 2877.63134765625 130.05007934570312 6163.0537109375 133.03195190429688 43173.0625 133.32122802734375 2819.82666015625 136.06906127929688 4475.41552734375 136.06988525390625 4476.2939453125 136.07583618164062 1183203.0 137.0792694091797 6304.6875 140.9142303466797 3477.057373046875 147.0441436767578 5083.09228515625 150.05845642089844 158994.15625 150.06410217285156 3528.38525390625 157.64767456054688 3728.6376953125 173.1661376953125 2875.43408203125 176.36843872070312 2937.146728515625 196.7157440185547 3191.124267578125 209.10935974121094 3677.851806640625 212.73045349121094 2961.074462890625 219.11318969726562 4158.451171875 241.20651245117188 3030.203857421875 308.983154296875 3160.0166015625 313.1221923828125 7687.7177734375 335.68707275390625 3010.216796875 374.3056640625 198141.71875 402.30072021484375 195489.671875 503.34771728515625 26229.892578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6W PEPMASS=607.414246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6W SCANS=3442 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1900000000-8e05b575bd6691396fab MS2_EXPLAINED_INTENSITY=0.9769 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.03863525390625 92367.1171875 67.05431365966797 69040.171875 69.0699462890625 38281.92578125 70.06517791748047 17660.6328125 70.69136047363281 10490.10546875 71.08560180664062 95145.5 71.44092559814453 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52877.32421875 97.10115814208984 22049.048828125 99.47285461425781 8289.2421875 102.05508422851562 230968.046875 104.05298614501953 1303128.875 105.0005111694336 11381.673828125 105.03697204589844 10967.896484375 105.56289672851562 9273.0751953125 106.06523132324219 9866.939453125 107.0492935180664 388758.59375 108.08106231689453 58212.765625 109.06494903564453 193549.90625 109.10133361816406 27401.533203125 110.0713119506836 50787.5078125 117.05748748779297 36276.1796875 118.0625991821289 8988.8447265625 118.06529998779297 449276.9375 119.04368591308594 7769.75634765625 119.04444122314453 20669.59375 119.04924011230469 4692160.5 119.05474090576172 17537.640625 119.0606918334961 13857.498046875 119.0730209350586 13653.4892578125 120.05279541015625 19806.779296875 120.73161315917969 9495.9404296875 121.06491088867188 41422.875 122.06014251708984 20798.39453125 123.04420471191406 32342.861328125 123.1171875 12771.4296875 130.0498046875 12821.1396484375 133.03195190429688 1135773.625 133.03541564941406 18440.927734375 135.06764221191406 14353.4248046875 136.03170776367188 17331.0234375 136.03541564941406 58885.203125 136.0476531982422 13158.9580078125 136.05084228515625 19420.576171875 136.0571746826172 27127.287109375 136.06304931640625 31988.767578125 136.06497192382812 47130.4453125 136.0667724609375 69227.1015625 136.0688018798828 164231.328125 136.06980895996094 144824.515625 136.07199096679688 518348.6875 136.07568359375 34029444.0 136.0812530517578 96468.6875 136.08261108398438 218044.421875 136.08453369140625 78298.875 136.0886688232422 11782.8642578125 136.09033203125 30882.08203125 136.0924072265625 14680.1865234375 136.09617614746094 18008.470703125 136.0990753173828 9670.7060546875 136.11795043945312 71340.828125 136.39031982421875 19509.732421875 137.07925415039062 164492.15625 146.0601348876953 24426.396484375 147.04415893554688 95040.5 150.05844116210938 3325590.25 150.10751342773438 11458.0126953125 151.06161499023438 12268.056640625 164.07066345214844 57128.83203125 165.05479431152344 13318.123046875 174.0913848876953 65590.3125 203.330810546875 10518.6630859375 219.1129608154297 69098.2578125 227.38815307617188 10963.4697265625 248.091796875 12263.8408203125 257.95721435546875 9318.42578125 267.11639404296875 69281.5859375 296.0953674316406 32173.09765625 313.1219177246094 240180.296875 363.2353820800781 8684.900390625 420.236083984375 9410.9814453125 430.3682556152344 2888288.75 431.3719787597656 46394.24609375 458.3632507324219 1193237.375 459.3667297363281 17823.267578125 470.4149475097656 11056.5712890625 607.4456176757812 18485.681640625 607.4742431640625 54488.12890625 625.0721435546875 14109.5693359375 625.1100463867188 16025.6982421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6X PEPMASS=543.419128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)31-26(23-24-37-4)29(34)32-28(25(2)3)30(35)36/h25-26,28H,5-24H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=BLNCOOHVSBFVPF-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6X SCANS=4009 ADDUCT=[M+H]+ EXACTMASS=542.41173 FORMULA=C30H58N2O4S SPLASH=splash10-00di-9101000000-51a221c917affcff5a37 MS2_EXPLAINED_INTENSITY=0.9165 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.049163818359375 9155.4853515625 61.010719299316406 264759.0625 65.50709533691406 6676.20458984375 67.05423736572266 26383.498046875 67.35417175292969 6350.81494140625 68.04949188232422 8787.875 69.06987762451172 26126.029296875 70.06517028808594 2463708.25 70.06732940673828 24882.453125 70.06782531738281 7311.244140625 71.06219482421875 38586.15234375 71.06854248046875 485150.0 71.0713882446289 9038.705078125 71.07269287109375 5992.95458984375 71.08560943603516 35193.49609375 72.06521606445312 13890.66015625 72.07176208496094 27844.744140625 72.07846069335938 210228.796875 72.07929992675781 723246.875 72.08050537109375 12059582.0 72.08405303955078 23602.142578125 72.0846176147461 20375.169921875 72.08541870117188 17866.724609375 72.08782958984375 9747.9931640625 72.09666442871094 12260.1162109375 73.0842056274414 30283.833984375 74.02372741699219 37549.30859375 74.06012725830078 114290.421875 81.06987762451172 22746.796875 83.08553314208984 13671.7822265625 84.04446411132812 79385.1640625 84.08080291748047 43397.88671875 85.02839660644531 7830.15576171875 85.10112762451172 18346.25 87.02633666992188 49702.91015625 88.03937530517578 8408.474609375 90.92645263671875 7035.6728515625 95.0855712890625 30699.560546875 96.080810546875 16867.62109375 97.10128021240234 11791.2822265625 99.23992919921875 6730.56298828125 102.05510711669922 127491.5 104.04974365234375 7684.22705078125 104.05296325683594 539724.6875 105.07003021240234 14783.15234375 109.10125732421875 15722.6953125 110.09650421142578 19810.0390625 114.67052459716797 6246.279296875 129.10227966308594 7142.53662109375 130.04989624023438 32324.46875 133.03192138671875 461706.96875 144.9552764892578 6028.17626953125 146.85592651367188 6715.662109375 147.07662963867188 9698.7998046875 148.06063842773438 53757.3984375 150.05844116210938 1605825.5 151.0618896484375 7321.89453125 153.10206604003906 10969.26953125 155.11807250976562 27374.73828125 158.099853515625 6607.03466796875 162.84744262695312 6417.6845703125 172.89976501464844 6204.31982421875 183.24533081054688 7145.935546875 198.26409912109375 8088.443359375 203.12155151367188 23693.509765625 227.15902709960938 6366.16943359375 234.2891387939453 7272.31201171875 246.00106811523438 7601.96484375 247.11215209960938 13923.7392578125 249.10719299316406 18322.1875 249.12673950195312 34730.8515625 308.57708740234375 6891.73681640625 350.34295654296875 15729.0703125 364.3576354980469 151332.3125 365.36126708984375 40125.4765625 366.3737487792969 888739.625 367.37701416015625 12542.8291015625 368.352294921875 16973.33984375 380.3049621582031 6868.677734375 392.3524475097656 102339.8203125 393.3561096191406 48322.08203125 394.3687744140625 819468.4375 396.3475036621094 11164.1845703125 416.99554443359375 6806.3935546875 433.0245056152344 6922.61083984375 439.2652282714844 7146.4892578125 466.11224365234375 7957.32080078125 480.3885192871094 8785.8076171875 525.39111328125 22212.95703125 525.4463500976562 15219.5380859375 543.3843383789062 25448.326171875 543.4564208984375 11749.9111328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6Y PEPMASS=543.4198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)31-26(23-24-37-4)29(34)32-28(25(2)3)30(35)36/h25-26,28H,5-24H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=BLNCOOHVSBFVPF-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6Y SCANS=3584 ADDUCT=[M+H]+ EXACTMASS=542.41173 FORMULA=C30H58N2O4S SPLASH=splash10-005c-9500070000-dbbe1d6d5992c5e5df4d MS2_EXPLAINED_INTENSITY=0.679 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06516647338867 26424.859375 58.37900161743164 26839.951171875 58.38300323486328 11253.515625 60.376068115234375 6751.71240234375 60.38420867919922 20966.140625 64.23746490478516 5693.76904296875 64.6820297241211 5483.5498046875 67.05429077148438 30243.544921875 68.0576400756836 5114.2255859375 69.06995391845703 15944.107421875 70.06522369384766 18643.90234375 71.08562469482422 35832.296875 71.08667755126953 6128.28369140625 72.08895111083984 7900.2587890625 72.92157745361328 5451.646484375 73.5130386352539 6409.59423828125 74.02377319335938 7956.00048828125 74.06011199951172 141793.828125 75.0440902709961 8983.505859375 75.06343078613281 14006.0732421875 75.31289672851562 5444.6943359375 77.95541381835938 6311.58837890625 79.05422973632812 6658.08837890625 81.06998443603516 20878.3515625 82.06523132324219 15360.7880859375 83.0604476928711 8501.712890625 83.06854248046875 6318.19384765625 83.08558654785156 9354.2587890625 84.04280853271484 9902.70703125 84.04444885253906 265858.15625 84.0808334350586 791256.6875 85.04781341552734 34802.796875 85.0778579711914 12726.2568359375 85.0842056274414 158062.46875 85.10124969482422 13769.1640625 88.03941345214844 61228.7734375 90.42440795898438 6201.55810546875 95.08564758300781 30019.443359375 96.08088684082031 7249.79443359375 98.4584732055664 5351.54345703125 101.07108306884766 16007.7822265625 101.10749053955078 9919.1845703125 102.0550765991211 60141.60546875 103.8497085571289 5105.0283203125 105.06996154785156 46461.875 109.10127258300781 8748.2431640625 111.09191131591797 16673.830078125 112.07582092285156 10599.4541015625 120.06568908691406 8868.6689453125 124.07588195800781 5632.3681640625 128.07093811035156 11903.306640625 129.10243225097656 380776.125 130.05003356933594 107392.296875 130.0864715576172 84897.8515625 130.09939575195312 7201.1044921875 130.1057586669922 84713.4140625 130.10858154296875 9093.4228515625 131.05335998535156 10027.8447265625 131.0899200439453 16656.99609375 134.044921875 6555.3017578125 135.69911193847656 5817.59423828125 139.0867462158203 8453.9267578125 147.07652282714844 28070.5078125 147.1129608154297 89639.703125 148.11611938476562 9656.7373046875 149.56585693359375 6124.0078125 153.83474731445312 6026.00048828125 156.06568908691406 13733.451171875 156.10206604003906 7516.0419921875 159.8142852783203 5465.42822265625 170.04501342773438 9857.4716796875 173.09219360351562 7710.80908203125 185.09217834472656 8455.859375 196.06088256835938 8196.439453125 201.19183349609375 5725.98291015625 213.0872344970703 49060.71484375 216.36546325683594 6098.1904296875 222.8010711669922 6395.94287109375 225.73623657226562 5498.392578125 231.09791564941406 12481.498046875 248.160888671875 10521.1591796875 255.72630310058594 5365.43896484375 268.9347229003906 5213.34619140625 350.34210205078125 51517.25390625 351.345703125 33510.4453125 358.4438171386719 6319.5341796875 365.6187744140625 6688.6474609375 379.3399963378906 6752.38525390625 395.3633728027344 5844.888671875 396.34771728515625 10039.810546875 397.3504638671875 28322.9140625 405.3849792480469 6764.66552734375 406.38739013671875 16069.4384765625 410.3266906738281 9857.8779296875 423.3951110839844 31462.71484375 424.39813232421875 77309.8984375 427.9356384277344 5740.1494140625 479.3857727050781 19921.734375 507.3800964355469 11876.26953125 507.4356994628906 23390.158203125 508.3838806152344 18914.18359375 514.103759765625 6018.29833984375 525.389892578125 60834.46875 525.4097290039062 549588.1875 525.4462280273438 234675.3125 543.3836669921875 194192.265625 543.4564819335938 440287.1875 544.415283203125 13656.05078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW6Z PEPMASS=607.447354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW6Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW6Z SCANS=4791 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-00di-0900000000-7daf3a0d3818a5c699de MS2_EXPLAINED_INTENSITY=0.9705 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.41683197021484 12814.19921875 72.83399200439453 14030.052734375 79.05430603027344 21232.12890625 82.94430541992188 13705.87890625 89.66545104980469 12899.4853515625 91.05435180664062 84859.9921875 93.06829071044922 18108.515625 93.0699691772461 196364.59375 94.06511688232422 14703.068359375 94.87430572509766 13210.90625 95.0492172241211 63862.58984375 95.08568572998047 14301.5322265625 96.12303161621094 16061.568359375 97.2296142578125 14030.3095703125 98.50456237792969 12033.8212890625 103.05435943603516 752872.5625 118.06532287597656 31899.34765625 119.0732650756836 26040.171875 120.0749740600586 47294.53515625 120.0807876586914 10089406.0 120.08649444580078 28939.958984375 120.09117126464844 17965.048828125 120.11567687988281 22847.1484375 121.0842514038086 34548.80859375 131.0491943359375 27464.875 138.7674560546875 12748.7421875 164.0703125 14083.03515625 166.08642578125 629079.375 267.1492919921875 23025.9140625 269.61773681640625 16088.9296875 274.56146240234375 13893.37109375 295.509521484375 14057.4599609375 313.1553039550781 35504.875 320.15118408203125 14996.5947265625 414.3555908203125 17334.173828125 414.3733215332031 428009.9375 435.7237854003906 13710.75 439.1382141113281 16067.7021484375 442.3684387207031 256563.953125 541.2132568359375 15396.2509765625 551.3283081054688 32809.17578125 599.6087036132812 15163.9375 604.89990234375 12295.296875 639.60693359375 13239.173828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW70 PEPMASS=607.447837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW70 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW70 SCANS=5077 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-0a4i-0000009000-097faecb16f4bcaa6a70 MS2_EXPLAINED_INTENSITY=0.0848 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.49441528320312 70626.921875 70.0651626586914 6697.2509765625 71.17821502685547 2946.107177734375 73.14616394042969 2880.61572265625 76.02163696289062 3721.50244140625 76.04145050048828 2979.60546875 79.46119689941406 3162.139404296875 81.73648071289062 3129.83837890625 81.90133666992188 3125.658203125 82.52262115478516 2951.167236328125 82.99920654296875 3076.925048828125 89.05973815917969 6376.94921875 91.05439758300781 3513.926513671875 95.3647232055664 3439.213134765625 101.70539855957031 3730.2177734375 105.97807312011719 8825.24609375 110.07146453857422 5719.06396484375 120.08098602294922 16465.88671875 126.98259735107422 15427.9423828125 129.35272216796875 4193.34912109375 135.68409729003906 3125.7763671875 148.5535430908203 3976.093505859375 154.08384704589844 3525.322021484375 183.04531860351562 4273.4130859375 200.07159423828125 10307.6328125 227.38790893554688 3869.187744140625 251.04689025878906 5897.3671875 277.16937255859375 3921.812255859375 299.0400085449219 3718.32666015625 327.0781555175781 18143.76953125 356.1211242675781 3931.0185546875 383.140869140625 6958.0703125 476.3537292480469 3859.802734375 494.3642272949219 49644.0859375 495.2656555175781 16002.6220703125 539.3790283203125 6326.32470703125 550.3759765625 3208.894775390625 551.3291625976562 17892.064453125 551.3834228515625 5038.935546875 556.1082153320312 3741.034912109375 607.3861083984375 7364.576171875 607.394775390625 8579.0556640625 607.4479370117188 1817544.375 607.5148315429688 9374.59765625 608.451416015625 28402.998046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW71 PEPMASS=629.429199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW71 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW71 SCANS=4779 ADDUCT=[M+Na]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-004i-0000009000-d81196e970c43215f54d MS2_EXPLAINED_INTENSITY=0.1223 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.93677520751953 64019.01953125 70.065185546875 14884.4521484375 71.97586059570312 3265.18408203125 72.0808334350586 5724.11572265625 73.50028228759766 2803.3896484375 75.77115631103516 3156.4228515625 84.04440307617188 10329.4736328125 84.08087921142578 8104.16064453125 86.74211120605469 3417.4423828125 88.6775131225586 2951.470947265625 89.05975341796875 5400.58837890625 89.58074188232422 3506.78271484375 91.05420684814453 4396.55126953125 91.35000610351562 3134.907958984375 102.05501556396484 8263.6416015625 103.39704895019531 2886.488037109375 104.64301300048828 2965.146484375 104.78641510009766 2744.8388671875 105.06999206542969 13017.2939453125 107.05607604980469 2799.553466796875 115.01850128173828 2716.56396484375 120.08084106445312 24274.4453125 121.0650863647461 4659.2314453125 129.102294921875 5608.544921875 130.00392150878906 3039.887451171875 148.99465942382812 3458.454345703125 180.49046325683594 3121.22216796875 188.0684051513672 64645.6015625 198.07489013671875 3235.542236328125 217.33937072753906 3294.072998046875 261.7644348144531 3093.53662109375 272.6348876953125 2919.785400390625 291.82220458984375 3694.637939453125 424.34161376953125 7704.97021484375 464.3507995605469 11834.6953125 482.36090087890625 38609.96875 516.05419921875 2920.238525390625 526.806396484375 2922.428466796875 558.8077392578125 2952.7861328125 573.4501953125 3245.195068359375 578.3916625976562 3479.046875 617.566650390625 3155.205322265625 629.3602294921875 6953.95458984375 629.42919921875 1605959.25 630.4329833984375 29339.630859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW72 PEPMASS=557.431168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(37)35-30(28-29-23-19-18-20-24-29)33(38)36-27-22-25-31(36)34(39)40/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,35,37)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=BUDGXGJNGIIZNC-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW72 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW72 SCANS=4541 ADDUCT=[M+H]+ EXACTMASS=556.42401 FORMULA=C34H56N2O4 SPLASH=splash10-00di-9001000000-a6f6726d2a1db30f4b1c MS2_EXPLAINED_INTENSITY=0.9473 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.530033111572266 124096.875 61.91732406616211 111031.921875 62.03300476074219 101292.484375 62.677127838134766 110581.390625 65.53673553466797 113625.90625 68.04955291748047 266794.59375 69.88908386230469 106553.953125 70.06165313720703 168757.265625 70.06224060058594 96103.0 70.06517028808594 56437860.0 70.06765747070312 295326.3125 70.0678482055664 319333.59375 71.06857299804688 158710.734375 71.08564758300781 134679.5 79.31562042236328 117883.296875 79.6290054321289 122696.5703125 85.68321228027344 117456.96875 86.09657287597656 164025.671875 86.24395751953125 125780.2265625 91.36852264404297 116658.1796875 92.73018646240234 121691.03125 93.5799331665039 113546.2578125 105.16024780273438 109796.4375 120.08087921142578 131580.640625 124.47598266601562 108904.2890625 127.77731323242188 113297.7734375 128.16436767578125 116516.7578125 143.71755981445312 105474.40625 149.4402313232422 110712.5625 150.88011169433594 105243.5859375 239.98321533203125 112973.2890625 263.1393737792969 987559.375 307.4188537597656 113195.5625 342.1696472167969 119119.84375 364.3577880859375 7358493.5 386.8988037109375 112659.5703125 392.3526916503906 4499227.0 401.59716796875 127982.9375 488.73626708984375 106013.2265625 557.4317016601562 135070.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW73 PEPMASS=561.42659 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW73 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW73 SCANS=4356 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00di-4901010000-5108f01f07f4fa687e8e MS2_EXPLAINED_INTENSITY=0.9494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.37971878051758 86397.4453125 63.505794525146484 53103.0078125 67.0543441772461 66125.4453125 69.0683822631836 46629.83984375 69.06991577148438 85152.9140625 71.08558654785156 181208.9375 74.05818176269531 69836.734375 74.05850219726562 106028.2109375 74.06009674072266 6326758.5 81.06997680664062 99101.171875 84.04444122314453 205559.453125 85.10126495361328 127011.2578125 89.28668975830078 55433.77734375 91.05441284179688 101612.5 92.12944030761719 47271.9453125 93.06997680664062 189012.015625 95.04922485351562 88330.546875 95.08555603027344 81031.1796875 98.43685150146484 51289.9765625 100.56804656982422 53101.30859375 102.05506134033203 175510.78125 103.05437469482422 754421.5625 104.79025268554688 43973.55078125 105.81816864013672 47312.734375 107.04934692382812 83951.1171875 116.15007781982422 51512.6328125 118.06524658203125 94894.1328125 120.0656509399414 359599.40625 120.08094024658203 12905069.0 130.0499267578125 130600.59375 131.0494384765625 84953.7109375 138.0747528076172 45929.50390625 146.0965118408203 133518.859375 148.39300537109375 46183.3671875 151.93524169921875 47052.296875 158.09664916992188 77054.2890625 166.0819091796875 90530.359375 166.08642578125 1875923.625 194.274169921875 47753.515625 197.03628540039062 43557.9296875 206.7780303955078 52848.1484375 226.31031799316406 45222.2734375 249.1236114501953 341860.375 252.76107788085938 44665.52734375 267.1346435546875 64605.7890625 289.470458984375 43763.203125 318.7952575683594 49616.78125 344.9692077636719 44072.59375 350.341796875 63734.7421875 352.321533203125 97809.6640625 368.3526306152344 912106.0 378.33831787109375 61778.14453125 396.34765625 961935.0625 398.9853515625 48177.34765625 414.373291015625 391099.5625 436.5055847167969 50556.99609375 441.7261047363281 48772.33203125 442.36822509765625 335581.0625 482.560546875 51941.92578125 508.8918151855469 48701.1328125 521.9384155273438 48018.43359375 543.39501953125 37237.94140625 543.416015625 1846039.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW74 PEPMASS=561.426514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW74 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW74 SCANS=4254 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00dl-1910040000-c9d8bb732b088e428134 MS2_EXPLAINED_INTENSITY=0.9317 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.37974548339844 72527.25 60.9511833190918 7077.46875 64.06657409667969 6354.2509765625 67.0542984008789 14924.3447265625 70.06519317626953 19571.474609375 70.25810241699219 7022.08544921875 71.08560943603516 19608.3125 74.06010437011719 158156.828125 74.50162506103516 7160.8291015625 75.07331085205078 6989.775390625 81.04486846923828 7220.0419921875 81.06991577148438 21925.48828125 81.86678314208984 6893.5478515625 82.68657684326172 7698.97216796875 83.08572387695312 6577.3818359375 83.36934661865234 8369.5146484375 84.0444564819336 150815.578125 85.10127258300781 12058.41796875 86.09644317626953 11799.455078125 88.4269790649414 8018.9228515625 91.0543441772461 21817.607421875 93.06995391845703 35754.47265625 95.04930877685547 11591.6025390625 95.08568572998047 19210.916015625 100.30461120605469 7639.35595703125 101.4482421875 7213.25927734375 102.05509948730469 31453.396484375 103.05437469482422 184796.90625 105.07007598876953 9417.8251953125 105.57635498046875 6646.45458984375 105.86548614501953 6641.34375 107.53377532958984 6709.82666015625 109.51377868652344 7726.0869140625 111.86964416503906 8743.0859375 112.03948974609375 7649.5908203125 118.06537628173828 12360.12109375 119.24319458007812 8677.5166015625 120.0656509399414 20117.9140625 120.07514953613281 10224.9462890625 120.08094787597656 2372233.5 129.8387451171875 6684.15869140625 130.050048828125 300240.71875 130.0655517578125 9398.45703125 131.0493621826172 23064.529296875 136.0758056640625 49642.0078125 137.0599822998047 14832.7216796875 137.63400268554688 6990.333984375 139.96359252929688 6299.01318359375 144.08108520507812 8593.7294921875 159.99639892578125 6542.58984375 166.08636474609375 46904.203125 168.6660614013672 7133.1787109375 172.54757690429688 6098.08349609375 179.07028198242188 10511.3427734375 182.20928955078125 6759.58837890625 183.86862182617188 7228.48974609375 186.091552734375 34438.3828125 196.09701538085938 27476.599609375 204.10238647460938 8567.5791015625 205.65277099609375 6926.48974609375 216.9781951904297 6385.48681640625 221.30296325683594 6549.201171875 232.09693908691406 32906.82421875 249.1151580810547 11071.384765625 249.12367248535156 365900.25 249.13229370117188 9731.044921875 252.7596893310547 6746.92724609375 289.64068603515625 6880.01513671875 319.82916259765625 6887.3896484375 364.8978576660156 7373.056640625 368.35284423828125 7528.146484375 396.347412109375 21101.18359375 414.3738098144531 24161.615234375 442.3683166503906 17784.87109375 487.3876953125 8378.1103515625 525.40478515625 12940.1748046875 543.4160766601562 1584587.0 544.4195556640625 22276.595703125 561.4169311523438 44023.76953125 561.7947387695312 7575.5205078125 562.4189453125 46330.21484375 587.5504150390625 7238.24755859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW75 PEPMASS=583.408325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW75 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW75 SCANS=4363 ADDUCT=[M+Na]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-001i-0000090000-79f94c8fe93a51c15f7b MS2_EXPLAINED_INTENSITY=0.1373 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.82335662841797 79533.2109375 67.96636962890625 5368.58056640625 70.06519317626953 32243.17578125 71.0687255859375 6378.89697265625 75.1718521118164 4240.07861328125 83.50334167480469 4710.31982421875 84.04439544677734 5555.61474609375 86.09649658203125 16362.44140625 87.09983825683594 7088.35302734375 87.9908676147461 5183.01904296875 92.51547241210938 4661.18115234375 97.4248275756836 4451.96728515625 98.09650421142578 11604.16796875 100.12261962890625 4882.01513671875 102.18209838867188 4941.31787109375 112.08716583251953 7244.71142578125 116.07097625732422 5602.416015625 120.08087158203125 8036.103515625 124.037109375 7681.7763671875 131.76364135742188 4800.71728515625 131.80206298828125 4639.37060546875 142.0476531982422 70160.8046875 165.66754150390625 4708.1123046875 188.06834411621094 28597.890625 200.03875732421875 4823.4228515625 218.70086669921875 5292.9921875 239.26535034179688 4750.60400390625 271.1058044433594 24477.525390625 339.4568176269531 5561.9716796875 395.2129821777344 5693.83154296875 418.32952880859375 13674.1171875 425.90142822265625 5109.22802734375 427.3835754394531 4799.15478515625 436.33929443359375 22531.435546875 464.3504638671875 11740.6513671875 482.36029052734375 10740.2548828125 492.1690673828125 5189.9462890625 527.3885498046875 28378.71875 565.3977661132812 16062.869140625 583.4085693359375 1885751.75 583.4974975585938 101176.3671875 584.2033081054688 5468.955078125 584.4119262695312 23083.064453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW76 PEPMASS=543.416362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW76 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW76 SCANS=4344 ADDUCT=[M-H2O+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-0006-5601090000-242515720dac5d947e83 MS2_EXPLAINED_INTENSITY=0.5525 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06519317626953 594247.1875 60.37971115112305 245646.09375 67.05429077148438 80266.515625 68.04956817626953 23614.453125 69.0699462890625 50244.46484375 70.06519317626953 1365887.375 71.06229400634766 22846.724609375 71.06854248046875 230658.828125 71.08558654785156 117457.1640625 72.06825256347656 57683.6875 72.07183074951172 14010.5966796875 72.0808334350586 68616.671875 73.48135375976562 9958.3388671875 73.83729553222656 10514.3544921875 74.06011199951172 33991.25390625 75.04410552978516 40984.54296875 75.27513122558594 12913.8017578125 76.57654571533203 10968.7861328125 79.05428314208984 49682.4140625 81.06993865966797 93969.109375 82.06513977050781 21214.44140625 83.08550262451172 34129.78125 84.04447174072266 204250.59375 84.08087158203125 21559.548828125 84.10743713378906 10559.4404296875 85.10125732421875 67314.4609375 86.06015014648438 33207.4140625 86.09651184082031 80287.1484375 87.09980010986328 15889.4365234375 88.03938293457031 85391.578125 89.04280090332031 14535.6943359375 89.05986785888672 12186.4111328125 90.0124740600586 10661.6005859375 91.05430603027344 141736.484375 93.0699462890625 64494.75390625 95.04924774169922 13777.5205078125 95.08563232421875 111482.8046875 95.71216583251953 9180.1591796875 97.10127258300781 33018.16015625 98.36729431152344 11201.337890625 103.05436706542969 229023.5625 105.06993865966797 161165.15625 106.7841796875 10124.0087890625 107.04930877685547 37450.22265625 109.1012954711914 22627.9453125 110.09656524658203 10395.62109375 112.07584381103516 44651.11328125 113.27664947509766 10542.38671875 117.05753326416016 44819.85546875 117.07011413574219 19100.283203125 118.0653305053711 90838.8984375 119.0857925415039 13557.4697265625 120.08094024658203 1627448.25 127.0042724609375 10688.896484375 128.04953002929688 57176.9453125 128.06222534179688 35084.8984375 129.0701141357422 78146.8203125 130.05003356933594 84547.171875 130.0653533935547 45623.453125 130.9751434326172 11938.93359375 131.0492706298828 42025.82421875 131.0731964111328 20994.583984375 131.08578491210938 16798.890625 132.08094787597656 38930.87890625 132.10214233398438 51170.71875 136.3491973876953 9966.716796875 141.10304260253906 10388.1689453125 143.07313537597656 44836.4375 143.0855712890625 20416.3125 144.08099365234375 17439.212890625 146.06019592285156 280830.96875 146.09658813476562 692651.875 147.09170532226562 27263.287109375 147.21826171875 10218.328125 148.16928100585938 10906.00390625 151.1720428466797 9750.62890625 158.09658813476562 335986.4375 160.1122589111328 137660.4375 164.10748291015625 14735.5791015625 166.08642578125 100212.4921875 175.12310791015625 65707.734375 176.0709991455078 10975.458984375 186.0913848876953 100067.140625 192.06594848632812 14009.671875 192.10211181640625 219316.296875 203.1181640625 92569.234375 227.38690185546875 12249.8828125 249.12362670898438 230097.984375 302.5512390136719 10687.958984375 318.93292236328125 11276.978515625 322.3472900390625 43897.6328125 328.1195983886719 9314.240234375 334.31103515625 19249.31640625 334.34747314453125 27907.6953125 350.342041015625 324903.96875 352.3210754394531 66976.421875 364.35784912109375 64700.953125 365.36102294921875 33425.94921875 366.364501953125 40505.09375 378.33721923828125 11426.626953125 383.532958984375 9703.4423828125 390.5511169433594 9505.2744140625 392.35296630859375 36187.8671875 393.35675048828125 13695.4501953125 394.3590087890625 30000.876953125 396.34674072265625 16993.2265625 412.3323974609375 15206.2275390625 426.6171569824219 11070.7041015625 471.411865234375 11241.3486328125 497.4108581542969 87795.7421875 499.390625 17993.298828125 525.4453125 14711.4462890625 543.3609619140625 38700.65234375 543.3726196289062 32657.8984375 543.4159545898438 6555314.0 544.4193725585938 175337.109375 546.2448120117188 13565.8779296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW77 PEPMASS=646.457825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW77 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW77 SCANS=4634 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-00di-0910000000-ecf61709de92ed921840 MS2_EXPLAINED_INTENSITY=0.9768 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.9498291015625 3396.806884765625 71.08560943603516 6392.8154296875 73.87909698486328 3716.649169921875 77.03861236572266 4527.68017578125 84.08072662353516 4278.52587890625 86.81764221191406 3485.732666015625 87.47225189208984 3086.767578125 89.05970764160156 11408.185546875 91.05426025390625 23438.99609375 91.24705505371094 4141.82470703125 92.91851806640625 3504.512939453125 93.03180694580078 3220.632568359375 93.06993103027344 36728.8515625 94.90899658203125 2816.543212890625 95.04920196533203 12645.4501953125 97.10154724121094 3174.638671875 103.05432891845703 130296.8125 103.98920440673828 3320.8056640625 105.06987762451172 5830.4755859375 107.04927062988281 3952.005859375 115.054443359375 13769.103515625 117.05746459960938 8846.1396484375 117.070068359375 9910.9091796875 118.06529235839844 152468.1875 120.08088684082031 1413194.5 120.08653259277344 5836.6689453125 121.08424377441406 13019.15234375 130.06524658203125 30169.7578125 131.88522338867188 3138.522216796875 132.07785034179688 6109.15185546875 132.08090209960938 78845.203125 141.7212677001953 3147.78466796875 142.06521606445312 21642.884765625 143.07298278808594 28194.326171875 143.7829132080078 3469.227294921875 144.08091735839844 99620.734375 146.05484008789062 4894.4619140625 146.06016540527344 380507.25 147.06358337402344 3275.00732421875 159.091796875 152511.140625 160.07577514648438 9147.6728515625 160.0948028564453 4965.052734375 170.0601806640625 39363.4140625 172.92245483398438 3980.431640625 187.08688354492188 7596.23876953125 188.07073974609375 620231.25 189.0742645263672 4289.9453125 196.274169921875 3584.303955078125 202.9636688232422 3471.31982421875 205.09730529785156 485686.59375 245.42123413085938 3211.83203125 303.4997863769531 3321.977294921875 312.6292724609375 3114.34765625 352.1659851074219 11689.2041015625 387.937255859375 3095.51806640625 414.373291015625 52296.02734375 423.4359130859375 3155.57958984375 440.12652587890625 3748.519775390625 442.3682556152344 40367.96484375 443.3711853027344 3931.72900390625 453.3840026855469 8566.443359375 454.6495056152344 4381.73095703125 455.8471374511719 3906.916259765625 456.95587158203125 3339.042236328125 481.3797302246094 4798.31640625 505.8342590332031 3326.031982421875 543.0435180664062 3071.196533203125 546.0381469726562 3153.47314453125 608.9503173828125 3537.688720703125 646.5568237304688 3994.974609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW78 PEPMASS=646.457724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW78 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW78 SCANS=4553 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-0a59-0900200000-37178057b44703a31e18 MS2_EXPLAINED_INTENSITY=0.9616 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.7129898071289 2989.873779296875 68.82459259033203 2914.09423828125 70.06513977050781 3410.9365234375 70.59141540527344 3157.59228515625 71.08561706542969 7641.95849609375 74.96434020996094 4204.45458984375 82.2633285522461 3006.776123046875 89.05968475341797 7245.34912109375 91.0543212890625 5654.47216796875 94.24783325195312 2988.10888671875 95.08563232421875 9845.4375 103.05435180664062 10181.736328125 107.04930114746094 4626.9111328125 115.05437469482422 27384.18359375 117.0574722290039 30618.1484375 117.09133911132812 3654.290771484375 118.06522369384766 20193.87109375 120.0809555053711 104567.84375 130.06527709960938 133521.75 130.06993103027344 3480.68408203125 131.9924774169922 3021.647216796875 132.07640075683594 4257.212890625 132.0771484375 4321.0537109375 132.0809326171875 305549.96875 133.2333221435547 3175.2958984375 134.08932495117188 3802.816162109375 142.06529235839844 49055.89453125 143.0729522705078 8106.02099609375 144.08087158203125 19721.58984375 146.0602264404297 45104.0625 158.08380126953125 7035.7333984375 159.091796875 842306.6875 160.07582092285156 42453.140625 160.09503173828125 8512.240234375 166.08645629882812 32285.087890625 169.07615661621094 42881.5234375 170.06019592285156 60835.171875 177.11224365234375 4271.52392578125 180.27450561523438 3189.812255859375 183.091796875 5750.61328125 187.0867156982422 104215.9375 187.83676147460938 2933.623046875 188.07078552246094 56386.26171875 192.37127685546875 3210.61572265625 193.8379364013672 3462.645263671875 205.0973663330078 8939.521484375 261.1387023925781 3639.739013671875 261.8825988769531 3310.470458984375 268.1745910644531 3053.556884765625 296.4399108886719 3141.244873046875 303.72021484375 3357.8203125 311.4765319824219 3415.681396484375 335.1390075683594 3679.844970703125 352.167236328125 4552.7001953125 352.3210754394531 7938.1171875 435.3738098144531 12126.75 436.3580322265625 3982.175048828125 453.38421630859375 299837.09375 454.3868408203125 4111.02197265625 463.3690185546875 12156.03515625 481.379150390625 168746.078125 481.40228271484375 4456.9580078125 527.43701171875 3755.004638671875 568.439208984375 4297.9521484375 626.6315307617188 3562.363525390625 646.4254150390625 3422.388427734375 646.4559936523438 18978.453125 646.4899291992188 5244.69677734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW79 PEPMASS=623.442155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW79 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW79 SCANS=4332 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-00di-0900000000-0efb323c60219e5eae53 MS2_EXPLAINED_INTENSITY=0.9545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.78517150878906 11177.5146484375 67.05424499511719 13570.662109375 69.06985473632812 10279.552734375 70.05474853515625 9542.462890625 70.06512451171875 32082.791015625 71.08558654785156 15801.3173828125 71.56327056884766 8875.7197265625 74.32132720947266 8712.5537109375 76.02164459228516 15441.9111328125 77.03889465332031 8563.30078125 81.06990051269531 23735.845703125 82.0418930053711 8906.4111328125 83.06040954589844 14239.8212890625 83.61888122558594 9067.6298828125 83.778076171875 8795.4072265625 85.1012191772461 13212.6357421875 89.0597152709961 38646.41015625 90.75992584228516 8504.03515625 91.05429077148438 268015.65625 93.06997680664062 158039.265625 95.04924774169922 80288.1328125 95.06033325195312 9803.537109375 95.08561706542969 16657.798828125 97.10115051269531 9894.6494140625 103.0543441772461 468695.875 110.07146453857422 96976.0234375 117.55377197265625 9860.537109375 118.06536102294922 26969.908203125 119.0467300415039 14590.140625 119.04933166503906 196330.5625 119.07331085205078 14232.1728515625 120.0807876586914 6659405.5 120.08650970458984 20246.248046875 120.0880126953125 17078.701171875 120.11638641357422 10267.583984375 121.06486511230469 15052.677734375 121.0843505859375 58041.984375 123.04425048828125 150408.453125 133.0861053466797 26849.240234375 136.07586669921875 684731.0625 147.04421997070312 78058.1640625 165.05474853515625 224397.25 166.08616638183594 18166.625 170.092529296875 88887.7890625 175.49026489257812 9169.0908203125 177.11216735839844 14507.033203125 182.0813446044922 599448.8125 227.38641357421875 13449.576171875 271.3783874511719 9718.607421875 271.9234924316406 11831.58984375 285.6393737792969 10253.587890625 329.150146484375 27514.517578125 352.0650329589844 10826.5830078125 370.64068603515625 11149.8291015625 414.3555908203125 12719.640625 414.3734130859375 289888.125 430.3670349121094 11176.8076171875 442.3682556152344 222458.8125 458.3636779785156 14237.3623046875 498.60284423828125 9016.4775390625 505.449462890625 9446.556640625 548.7200317382812 10202.2431640625 568.4813232421875 14897.2529296875 605.0488891601562 11221.6484375 623.42626953125 20034.140625 623.4564819335938 56852.265625 644.557861328125 9367.1396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7A PEPMASS=623.441986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7A SCANS=4244 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-000i-1900000000-cba700651749484f460f MS2_EXPLAINED_INTENSITY=0.9583 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05435943603516 24560.31640625 70.06519317626953 32946.703125 71.08560943603516 33255.046875 74.12445831298828 18817.232421875 79.05427551269531 26743.529296875 81.07002258300781 21188.896484375 81.34149932861328 17573.099609375 83.0604476928711 20283.673828125 87.00170135498047 20013.830078125 91.05430603027344 2751918.25 91.977294921875 17940.263671875 93.0700454711914 38169.23046875 95.085693359375 47395.49609375 103.05432891845703 125267.125 107.04931640625 112018.8515625 108.08104705810547 23827.740234375 109.06499481201172 47545.90625 110.0714340209961 140925.328125 117.9276351928711 19373.7890625 118.06532287597656 132729.640625 118.80339813232422 17409.841796875 119.04932403564453 1564452.0 119.0533218383789 23391.54296875 119.5293960571289 20335.05078125 120.07699584960938 24479.310546875 120.07772064208984 22672.267578125 120.08097076416016 1628624.5 121.53155517578125 17080.123046875 127.34852600097656 17578.951171875 131.04934692382812 39515.82421875 134.88015747070312 16434.08203125 136.0691375732422 44326.5234375 136.07012939453125 50497.33203125 136.0758056640625 9542665.0 137.0791778564453 91699.6015625 142.50302124023438 19755.888671875 146.06045532226562 23614.939453125 166.08642578125 886857.5 176.79881286621094 20682.115234375 196.7574920654297 17517.244140625 205.76634216308594 22370.01171875 221.51583862304688 21176.81640625 224.2550811767578 19494.41015625 250.5540313720703 19984.70703125 317.648193359375 17638.8359375 329.1499938964844 69952.7890625 329.1637268066406 15866.3505859375 382.7878112792969 21497.302734375 384.7094421386719 19542.53515625 430.368408203125 1014252.1875 430.3848876953125 16924.673828125 431.37164306640625 33206.1953125 432.3594665527344 27316.3046875 458.3633117675781 343732.625 458.7395935058594 21698.232421875 611.06884765625 20714.787109375 623.4537963867188 20719.3359375 636.1776123046875 18027.1484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7B PEPMASS=559.447327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7B SCANS=4751 ADDUCT=[M+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-00di-2900000000-5922440fa75af5e68650 MS2_EXPLAINED_INTENSITY=0.9684 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.427703857421875 24482.35546875 60.10014343261719 23574.68359375 60.9503173828125 25853.9296875 62.648651123046875 32410.8828125 68.20018768310547 29422.7890625 69.06986999511719 33095.44921875 72.08084106445312 3915887.0 79.05442810058594 28668.91796875 80.41071319580078 29134.849609375 81.06990814208984 37572.50390625 82.43515014648438 24786.669921875 86.09646606445312 80900.3828125 91.054443359375 73724.9375 92.631591796875 26226.208984375 93.06999969482422 322626.9375 95.04924774169922 28379.93359375 100.4418716430664 23985.279296875 103.05435943603516 1014201.5625 104.35832214355469 28615.41015625 118.06520080566406 37390.4453125 118.08642578125 452959.21875 120.07357025146484 31151.212890625 120.08087921142578 15036365.0 120.08660125732422 54191.94921875 121.08422088623047 66231.171875 125.1967544555664 28433.48046875 126.7469482421875 30609.830078125 132.18496704101562 27798.166015625 158.3148956298828 25498.6484375 158.31883239746094 30824.498046875 166.08644104003906 307976.59375 181.4402618408203 25436.939453125 205.22909545898438 31223.38671875 206.90850830078125 31619.732421875 210.82997131347656 28347.26171875 219.08489990234375 30381.443359375 219.14906311035156 29687.111328125 232.55580139160156 29611.00390625 249.76388549804688 25019.072265625 265.1548767089844 114972.1171875 366.37359619140625 218941.578125 394.3688049316406 214120.9375 414.3735656738281 844020.1875 442.36822509765625 672371.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7C PEPMASS=576.473689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7C SCANS=4454 ADDUCT=[M+NH3+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-01b9-0902000000-25852a60e82511f92acd MS2_EXPLAINED_INTENSITY=0.8875 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.33377075195312 4746.255859375 68.38876342773438 4373.18603515625 68.95002746582031 4483.67626953125 72.08084106445312 7860.02587890625 76.03790283203125 3966.74609375 77.543701171875 3438.134033203125 78.57914733886719 3704.657470703125 81.93196105957031 3932.70166015625 86.09648895263672 7331.22998046875 88.03942108154297 6566.46875 88.16151428222656 4818.43896484375 89.05975341796875 4845.99072265625 91.05448150634766 5424.0185546875 92.75582122802734 3695.913818359375 95.085693359375 7802.23095703125 103.05431365966797 23719.90234375 107.04928588867188 7182.4052734375 110.07147979736328 6404.88818359375 116.1015396118164 4097.2099609375 120.05926513671875 4180.5048828125 120.0809555053711 467267.03125 121.08436584472656 5822.1689453125 123.64714813232422 4539.267578125 126.53575897216797 3873.702392578125 128.41004943847656 3669.813720703125 131.04922485351562 9617.0439453125 136.075927734375 8665.21484375 152.2966766357422 3959.555908203125 161.7794647216797 3585.32421875 166.08639526367188 451028.28125 167.08982849121094 3992.459716796875 171.1284637451172 4174.1220703125 191.1177215576172 4215.44921875 191.68338012695312 3805.41748046875 194.978515625 3666.604736328125 200.64474487304688 4072.264404296875 206.16326904296875 4128.91796875 207.03672790527344 4274.21728515625 237.12423706054688 4996.33349609375 306.18255615234375 3789.2685546875 333.3257141113281 3886.267578125 336.1006164550781 4812.494140625 338.34246826171875 23982.81640625 356.18963623046875 4001.414794921875 366.3370056152344 250130.28125 367.3398132324219 6908.92236328125 385.09979248046875 4058.329833984375 441.045166015625 4289.8291015625 472.7865295410156 3679.357177734375 531.416259765625 9407.9208984375 539.4263305664062 4548.853515625 564.8342895507812 4907.3046875 576.3848266601562 19239.517578125 576.4349975585938 29023.255859375 576.4689331054688 7220.7236328125 577.4172973632812 9872.515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7D PEPMASS=497.395036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7D SCANS=3822 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-0002-5201900000-1069ec30f4754cc22831 MS2_EXPLAINED_INTENSITY=0.513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.26507568359375 21379.357421875 54.89971923828125 9654.8515625 55.0543098449707 74839.2265625 55.26625061035156 242506.390625 56.04953384399414 641977.0 57.03355026245117 128744.0546875 57.0699348449707 297649.5625 58.065185546875 709556.0 58.328163146972656 11913.720703125 59.04914855957031 16910.98046875 59.79518508911133 11592.8671875 60.730995178222656 10263.8876953125 61.52613067626953 10748.45703125 65.54156494140625 9925.798828125 67.05431365966797 100864.6875 68.04951477050781 35513.38671875 69.06996154785156 89883.6171875 69.50102996826172 10403.826171875 70.0651626586914 71119.578125 71.0855712890625 169821.953125 71.25038146972656 9526.564453125 71.71711730957031 9718.07421875 71.8943862915039 11153.740234375 72.08084106445312 15419.306640625 74.02375030517578 14080.85546875 74.06009674072266 375825.4375 75.04409790039062 74233.4140625 77.24215698242188 11040.6982421875 79.05426025390625 29658.072265625 80.29259490966797 10385.4765625 81.0699462890625 81236.953125 82.065185546875 119788.34375 83.08557891845703 44102.89453125 84.04443359375 408808.03125 84.04579162597656 9828.0419921875 84.0808334350586 91011.359375 85.02851867675781 16958.927734375 85.06491088867188 9949.115234375 85.10126495361328 55771.23828125 86.06006622314453 36582.67578125 87.21204376220703 8586.5888671875 87.52678680419922 9335.3515625 88.51347351074219 8897.7802734375 90.30876922607422 9108.3583984375 93.06995391845703 15819.705078125 94.0653305053711 14303.2744140625 95.08557891845703 136204.015625 96.04442596435547 8776.029296875 96.08085632324219 63012.74609375 97.10127258300781 19314.681640625 97.40141296386719 9223.0048828125 98.06010437011719 54050.3359375 98.09651947021484 19596.5390625 98.4462661743164 9701.0439453125 100.03934478759766 18866.72265625 100.07579803466797 286599.875 100.4898452758789 9016.9111328125 102.0550537109375 516139.78125 109.10123443603516 29432.943359375 111.0916519165039 20788.51953125 112.07581329345703 125802.390625 113.07105255126953 12523.1015625 114.05500030517578 24180.90234375 114.09139251708984 10084.4765625 115.02713012695312 9268.109375 118.08624267578125 19494.15625 120.06563568115234 87063.4375 124.07581329345703 13082.5029296875 124.11212921142578 18064.43359375 130.05010986328125 73257.6640625 139.0867462158203 35845.75 139.97039794921875 11157.765625 140.07070922851562 36418.13671875 146.08126831054688 353360.6875 157.09739685058594 48324.859375 158.08128356933594 40727.1328125 159.0764923095703 17629.54296875 172.930419921875 10761.1611328125 185.0922088623047 285096.125 203.1028289794922 68215.46875 225.34259033203125 9243.9365234375 322.34710693359375 55293.79296875 334.3100891113281 11202.087890625 350.3420104980469 401295.90625 350.3558044433594 11696.0576171875 352.3211669921875 144177.078125 396.3475341796875 204310.875 398.6274719238281 9613.5947265625 410.2615966796875 10836.154296875 413.36688232421875 9920.009765625 435.3581237792969 77379.546875 451.3544616699219 11211.8583984375 451.3893737792969 86172.890625 453.3683776855469 18994.494140625 461.3744812011719 15086.373046875 469.9830322265625 11010.634765625 479.38446044921875 411968.125 497.3484191894531 25815.025390625 497.3573303222656 37977.1015625 497.3951721191406 6547158.0 498.3985290527344 126462.8203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7E PEPMASS=497.394989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7E SCANS=4066 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-00di-9001200000-739c0818b5060907d810 MS2_EXPLAINED_INTENSITY=0.9381 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.265098571777344 67277.3671875 55.33646011352539 12973.25 57.069915771484375 54578.00390625 57.481712341308594 15094.736328125 58.06523513793945 28316.955078125 61.2286491394043 14800.4912109375 67.05427551269531 29894.427734375 68.04950714111328 30298.107421875 70.02881622314453 37353.609375 70.0625 23590.880859375 70.06277465820312 28601.2265625 70.0651626586914 7739805.0 70.06761932373047 15818.2626953125 70.06802368164062 17643.62890625 71.06861114501953 22049.517578125 71.08557891845703 50923.5625 72.85210418701172 17677.298828125 74.06006622314453 70983.5625 76.57516479492188 14769.5859375 79.78913116455078 15267.2021484375 81.0699462890625 23368.3515625 84.08082580566406 52053.44140625 85.10124969482422 37368.6875 85.58402252197266 18433.255859375 89.05975341796875 50405.76171875 91.66959381103516 14801.4677734375 95.08564758300781 33127.7109375 102.05496978759766 18936.34375 116.03443145751953 138874.84375 116.07076263427734 81479.40625 130.08621215820312 22180.55859375 133.0860137939453 23375.154296875 163.1836700439453 14805.5498046875 185.09228515625 286719.21875 203.10305786132812 98430.8046875 207.77532958984375 18381.201171875 224.95559692382812 15910.673828125 228.47586059570312 18207.93359375 283.04052734375 19147.677734375 310.9325256347656 16598.697265625 317.0049133300781 24426.642578125 350.3424072265625 16290.1337890625 364.3578186035156 777884.1875 371.700927734375 17287.0859375 387.4861145019531 16170.9970703125 392.3529052734375 434891.25 448.3820495605469 16443.701171875 479.38482666015625 1491842.75 479.4077453613281 33023.8984375 480.38787841796875 51430.55859375 496.155029296875 17245.390625 497.39544677734375 308794.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7F PEPMASS=511.410671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(33)31-23-20-21-25(31)28(34)30-27(24(2)32)29(35)36/h24-25,27,32H,3-23H2,1-2H3,(H,30,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=JGDNMFNUDVLJJV-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7F SCANS=4146 ADDUCT=[M+H]+ EXACTMASS=510.40327 FORMULA=C29H54N2O5 SPLASH=splash10-00di-9001200000-de38963aa3e8b1cefbfb MS2_EXPLAINED_INTENSITY=0.9278 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.67575454711914 44165.765625 54.822391510009766 165910.5625 56.04953384399414 74820.4921875 56.13903045654297 32777.1171875 57.06989669799805 145602.140625 65.5743179321289 33100.2265625 67.05426788330078 49409.09375 68.04955291748047 88273.59375 68.90744018554688 31666.75 70.06517791748047 14907054.0 70.068115234375 49521.0234375 71.08563995361328 51154.8359375 74.0601806640625 106864.4296875 84.0444564819336 179014.15625 86.09648132324219 86594.7265625 91.33920288085938 39623.71875 95.08560943603516 60629.12109375 100.06391143798828 36774.44140625 102.63534545898438 35425.27734375 109.10127258300781 36671.296875 111.3493423461914 39052.03125 113.04281616210938 39310.86328125 113.9606704711914 35426.546875 116.07075500488281 312538.375 118.95162963867188 40949.7265625 120.4130630493164 32553.212890625 126.34799194335938 36853.8125 130.05007934570312 357416.1875 135.4651641845703 39421.85546875 168.95294189453125 34551.55859375 199.10809326171875 413430.125 217.1186065673828 139833.703125 222.21078491210938 38300.8125 227.85446166992188 37707.49609375 243.29710388183594 42140.5390625 257.28521728515625 42524.8515625 277.99298095703125 34451.1484375 290.3177490234375 34410.9921875 303.8983154296875 33688.94921875 304.9266662597656 38977.4921875 321.1623840332031 36992.515625 364.3578796386719 1168242.75 385.74176025390625 47184.58203125 392.352783203125 759405.3125 477.4518127441406 41273.86328125 491.6963806152344 39062.515625 493.4005126953125 3605639.75 493.4337463378906 50887.59765625 510.73358154296875 38885.671875 511.3741149902344 362591.03125 511.39410400390625 62629.5234375 511.43780517578125 125519.171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7G PEPMASS=573.426239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)36-26-19-20-31(36)33(39)35-30(34(40)41)27-28-22-24-29(37)25-23-28/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=JKGYIEBSDNKUEN-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7G SCANS=4057 ADDUCT=[M+H]+ EXACTMASS=572.41892 FORMULA=C34H56N2O5 SPLASH=splash10-00di-9001000000-4b9da8f3542ffba34e01 MS2_EXPLAINED_INTENSITY=0.9398 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010719299316406 31737.244140625 67.22167205810547 20811.88671875 68.0494613647461 28047.40234375 69.88819885253906 22631.03125 70.06158447265625 31734.935546875 70.06514739990234 11169526.0 70.06784057617188 81055.875 71.06855010986328 60826.875 71.08560180664062 33927.45703125 72.60137939453125 21815.05859375 84.04444885253906 497525.53125 84.08072662353516 25196.052734375 88.50996398925781 22818.462890625 89.38351440429688 21602.822265625 89.97854614257812 24140.296875 92.45620727539062 22998.388671875 95.08551025390625 28958.986328125 102.05506134033203 372240.65625 104.05294799804688 40131.8203125 107.8836441040039 23446.94140625 119.0489730834961 20228.05078125 119.2008285522461 22034.828125 133.0319061279297 74756.109375 144.82716369628906 20143.12109375 150.05856323242188 148868.046875 156.70826721191406 19711.67578125 159.33523559570312 23148.962890625 186.50390625 22005.73828125 192.5706329345703 20779.14453125 245.07093811035156 22645.505859375 251.718017578125 24077.6796875 279.1339416503906 193925.578125 282.3835144042969 21229.599609375 306.7945556640625 20410.14453125 316.83233642578125 21478.87890625 364.3576354980469 1332414.125 392.3526306152344 1048189.6875 393.0160827636719 20745.3671875 423.60516357421875 26022.96484375 424.34222412109375 175325.296875 455.31878662109375 21492.373046875 520.6982421875 19642.876953125 562.4815673828125 19899.6640625 573.4259033203125 30738.267578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7H PEPMASS=526.458191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Val (known isomers: 1; isobaric peaks in run: 7) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h25-26,28H,4-24H2,1-3H3,(H,31,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=LXHYYZODOYNJGH-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7H SCANS=4223 ADDUCT=[M+NH3+H]+ EXACTMASS=508.42401 FORMULA=C30H56N2O4 SPLASH=splash10-00di-9003010000-ddd765253e9923cc2f39 MS2_EXPLAINED_INTENSITY=0.8332 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 13451.3125 57.0699577331543 46077.265625 57.5117073059082 8026.65234375 57.554412841796875 7687.462890625 58.06519317626953 39696.26953125 58.48833465576172 17922.49609375 64.81074523925781 8436.4306640625 66.23704528808594 7846.4638671875 67.05427551269531 16199.7724609375 67.82239532470703 9875.703125 69.44176483154297 8016.95947265625 70.06521606445312 2338649.25 71.06858825683594 15597.9404296875 71.08566284179688 26723.291015625 72.08088684082031 27773.251953125 75.72298431396484 7753.00732421875 76.30447387695312 7710.85888671875 78.28752136230469 8521.255859375 79.40921020507812 8099.12890625 80.37844848632812 8466.615234375 80.78372192382812 9401.337890625 82.63887786865234 8362.5166015625 84.04448699951172 80373.8359375 84.08087158203125 11372.7021484375 86.09666442871094 12224.8720703125 86.14251708984375 8421.76171875 87.02629089355469 7871.24755859375 87.0553970336914 16015.9755859375 87.56047821044922 8128.29296875 88.0394515991211 14561.876953125 89.0598373413086 9297.7978515625 90.510986328125 8748.6220703125 95.08563232421875 20952.326171875 108.4505844116211 8320.67578125 110.0958251953125 9097.966796875 118.08650970458984 15529.625 122.6256332397461 8460.537109375 127.52120971679688 9429.548828125 128.07101440429688 13000.8134765625 130.0502471923828 9267.3505859375 141.10252380371094 10413.7763671875 143.03067016601562 9303.96875 148.06092834472656 9333.9677734375 153.68209838867188 7892.791015625 171.4580535888672 8404.7255859375 187.10806274414062 45042.1953125 193.34642028808594 8522.263671875 206.03627014160156 8406.02734375 217.50221252441406 10360.306640625 233.9568634033203 10233.763671875 247.45840454101562 12165.7041015625 295.2999572753906 10346.8505859375 317.390625 10132.6484375 321.8643493652344 9833.4775390625 350.34100341796875 10401.9638671875 351.3453674316406 23260.8125 353.18048095703125 8332.7548828125 364.3579406738281 396377.1875 366.6967468261719 8545.6650390625 392.3528747558594 598254.25 463.3898010253906 18147.087890625 481.4007568359375 136637.078125 526.36962890625 14122.484375 526.3937377929688 408760.75 526.4325561523438 19019.96484375 527.3890380859375 33659.6953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7I PEPMASS=501.389954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7I SCANS=3824 ADDUCT=[M+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-00di-9402100000-e16797f08fc7e5ecdfcf MS2_EXPLAINED_INTENSITY=0.8921 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 239052.015625 56.38466262817383 6646.84765625 57.03350830078125 18935.771484375 57.069950103759766 68708.359375 57.605899810791016 6561.35595703125 58.065128326416016 9985.078125 60.044456481933594 177641.453125 61.01070785522461 36437.578125 67.05435943603516 16967.4375 69.04003143310547 6331.44384765625 69.0699462890625 14723.822265625 70.02883911132812 37815.65234375 71.08560180664062 23825.986328125 72.196533203125 8001.98779296875 74.06008911132812 1239593.75 75.04408264160156 7811.140625 75.7295150756836 6209.5908203125 81.06991577148438 28989.052734375 83.08573913574219 6612.8125 83.92010498046875 6112.77978515625 84.04450225830078 33702.5859375 85.10118103027344 34844.19140625 87.02626037597656 7637.55859375 88.03933715820312 19023.576171875 94.9119644165039 6778.45361328125 95.08553314208984 40301.3984375 96.05233764648438 6769.48291015625 97.076171875 15191.70703125 97.10123443603516 8641.8681640625 98.06013488769531 15821.9462890625 102.0550308227539 43819.80078125 104.05294036865234 75505.0625 104.98958587646484 6626.248046875 105.0562515258789 8678.2724609375 106.04996490478516 86470.1015625 107.48514556884766 8889.3876953125 116.03441619873047 31711.509765625 116.07081604003906 9246.64453125 119.44683837890625 7266.50390625 120.0656509399414 89493.3125 125.0710678100586 51790.77734375 130.050048828125 15237.3310546875 133.03195190429688 48153.859375 143.08181762695312 10945.2607421875 145.06082153320312 9939.966796875 150.05848693847656 153585.75 151.061767578125 9754.2421875 163.9069366455078 6151.56005859375 170.84591674804688 6549.03125 171.07656860351562 332779.6875 171.27235412597656 6313.67626953125 189.08717346191406 15695.474609375 194.3850555419922 6752.20654296875 207.07984924316406 7550.1533203125 207.09783935546875 18143.283203125 214.1144561767578 6174.0390625 215.02699279785156 6969.16796875 233.0635528564453 7664.0244140625 265.9986267089844 7000.02783203125 274.0465393066406 7288.39990234375 350.3421936035156 10998.517578125 352.321533203125 20558.611328125 368.3526306152344 243687.734375 378.3370056152344 26855.51171875 382.33209228515625 19413.4921875 394.7592468261719 7444.8173828125 396.3475341796875 217370.3125 397.3511962890625 12515.2431640625 445.35400390625 13244.322265625 447.3585510253906 15925.2841796875 465.3689880371094 312776.0625 483.3797912597656 108181.8203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7J PEPMASS=501.390045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7J SCANS=3669 ADDUCT=[M+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-0udi-4901100000-e87347fccfb5606c6585 MS2_EXPLAINED_INTENSITY=0.4605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424118041992 87886.328125 56.0495491027832 1842750.875 57.05287551879883 157261.03125 57.06995391845703 472639.375 59.56435012817383 35773.83984375 60.04446029663086 168295.1875 61.01072311401367 1148254.25 62.01404571533203 47485.41796875 62.24471664428711 36923.328125 63.54019546508789 36464.2421875 67.0542984008789 224205.859375 68.0495834350586 59828.17578125 69.06995391845703 90078.0625 71.08557891845703 400047.71875 72.08907318115234 56981.8203125 73.47367858886719 41640.9921875 74.02372741699219 88809.453125 74.0600814819336 329088.28125 79.0763931274414 36894.90625 80.42156219482422 43264.5625 81.01729583740234 35622.0234375 81.06993865966797 155363.484375 83.08564758300781 95485.65625 84.04442596435547 108951.7265625 85.10128021240234 173251.5 86.06009674072266 44594.76171875 87.02642822265625 213991.828125 89.21227264404297 37328.89453125 95.08566284179688 274320.4375 95.8462142944336 39932.0703125 96.08891296386719 68421.1640625 97.10130310058594 74424.7578125 98.0601806640625 66781.484375 99.56864166259766 42891.96484375 102.05509948730469 495023.75 104.052978515625 3308241.25 105.05232238769531 54978.23828125 105.056396484375 338272.65625 109.10114288330078 43924.33203125 110.10472106933594 40678.74609375 113.07115173339844 257912.359375 114.50108337402344 36560.2109375 116.07071685791016 56517.61328125 133.03196716308594 1739753.25 134.03085327148438 33724.75390625 134.03526306152344 259279.0 147.10699462890625 37888.6015625 149.1727294921875 37193.8359375 150.05848693847656 4922275.5 151.0581512451172 73190.0859375 151.061767578125 811083.3125 155.86276245117188 39956.69140625 159.07664489746094 111387.5859375 161.07452392578125 88675.34375 161.39649963378906 34923.80078125 162.70596313476562 39244.640625 164.18544006347656 41866.59375 171.07664489746094 114633.2734375 207.0800018310547 142160.640625 222.47970581054688 41094.984375 305.0023498535156 43350.21875 316.9056091308594 40391.1875 321.3349609375 47011.97265625 324.3265686035156 99626.8046875 324.4822692871094 33843.75 336.326904296875 130663.9296875 351.345458984375 115251.703125 352.1700134277344 43574.375 352.3206481933594 220134.359375 386.75445556640625 37883.546875 396.34747314453125 251497.75 397.3511962890625 783374.6875 399.3492736816406 66469.25 427.3443908691406 126185.890625 444.3511047363281 98370.6875 445.3543395996094 802363.875 465.3692626953125 155413.71875 483.3573303222656 22072.708984375 483.3795471191406 1054325.375 488.7004699707031 41124.765625 510.38092041015625 40935.4296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7K PEPMASS=483.379471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7K SCANS=3723 ADDUCT=[M-H2O+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-001i-6101900000-22760d5690f9db99448e MS2_EXPLAINED_INTENSITY=0.4763 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.707759857177734 6750.46142578125 52.556461334228516 6845.896484375 53.09685516357422 5809.59033203125 53.125152587890625 6296.5 53.70895767211914 129217.4609375 55.05431365966797 41366.765625 56.04955291748047 225989.421875 56.90748977661133 6677.21240234375 56.998592376708984 5927.04541015625 57.033592224121094 63112.3046875 57.06995391845703 161519.125 58.06521224975586 417204.03125 59.049190521240234 8300.99609375 59.647621154785156 5280.884765625 60.04446792602539 196958.1875 61.46329879760742 5556.6171875 67.05427551269531 49765.03515625 68.04950714111328 8573.724609375 68.76924896240234 5714.701171875 69.0699691772461 36502.515625 70.02877807617188 17278.40234375 70.06521606445312 47776.5 71.0855941772461 77536.4609375 72.06824493408203 16421.9296875 74.06014251708984 40738.4140625 75.04411315917969 33891.48828125 77.11003112792969 6201.35791015625 78.2919921875 6319.68603515625 79.05428314208984 13250.5791015625 80.04949951171875 9255.517578125 81.0699462890625 58490.95703125 82.06514739990234 23168.455078125 83.08558654785156 24629.4765625 84.04447937011719 163479.96875 84.08088684082031 11192.412109375 85.02845764160156 7634.50048828125 85.10128784179688 44428.47265625 86.02372741699219 19365.419921875 86.06011962890625 95592.7890625 87.656982421875 6266.17919921875 88.03938293457031 160740.0625 91.01376342773438 5433.10693359375 95.08563995361328 61014.9140625 96.04440307617188 6179.78466796875 97.0761489868164 15224.697265625 97.10125732421875 12463.98828125 97.32234191894531 6488.0048828125 98.05830383300781 9153.685546875 98.06015014648438 65643.6171875 98.0965805053711 13644.873046875 100.0757827758789 21621.810546875 102.05502319335938 37987.078125 104.07071685791016 7201.42333984375 106.0500259399414 51328.68359375 109.10134887695312 15318.7431640625 112.07584381103516 32239.19921875 112.76399993896484 5737.779296875 115.08668518066406 9399.6884765625 116.03434753417969 17716.48828125 116.07076263427734 5965.53857421875 125.0711441040039 15693.6640625 126.05521392822266 13253.7373046875 132.0657501220703 192198.296875 133.0608367919922 8670.6123046875 133.08633422851562 6380.7080078125 136.43519592285156 6240.041015625 138.127685546875 8498.0654296875 143.08164978027344 28091.078125 144.0657196044922 19593.705078125 145.7648468017578 5864.03466796875 161.0921630859375 7276.41162109375 171.0766143798828 83435.0234375 172.0605010986328 10272.236328125 189.08726501464844 32340.123046875 203.9703826904297 5272.1474609375 227.38809204101562 8309.8642578125 242.1650390625 5695.96630859375 283.7646484375 5338.53271484375 306.3162536621094 10412.2744140625 308.33197021484375 5649.1240234375 309.92315673828125 6192.0859375 312.32666015625 6782.1806640625 322.3470764160156 24460.689453125 331.4248962402344 5467.06396484375 334.31170654296875 10597.025390625 336.3264465332031 22445.08203125 350.342041015625 168782.1875 352.3212890625 149024.421875 359.45587158203125 6245.6630859375 378.33648681640625 8230.2041015625 382.331787109375 18380.8984375 395.6579895019531 5610.53759765625 396.34814453125 47546.30859375 421.34271240234375 14533.484375 437.37384033203125 21943.083984375 439.3526611328125 9631.7265625 444.66937255859375 5319.62548828125 465.3692321777344 77466.8984375 483.33367919921875 22723.826171875 483.3417663574219 11221.5078125 483.3796081542969 3407335.0 483.4173583984375 13245.1328125 483.42535400390625 25687.375 484.3830871582031 55493.26171875 501.6913146972656 5953.83935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7L PEPMASS=499.410706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)29-24(22-31)27(33)30-26(23(2)3)28(34)35/h23-24,26,31H,4-22H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t24-,26-/m0/s1 INCHIAUX=HSGORFCQJMFLLW-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7L SCANS=4214 ADDUCT=[M+H]+ EXACTMASS=498.40327 FORMULA=C28H54N2O5 SPLASH=splash10-0229-9201000000-8150035085e9628d9979 MS2_EXPLAINED_INTENSITY=0.9447 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.48917007446289 7906.958984375 55.05432891845703 130105.828125 55.96718978881836 7215.42333984375 56.04956817626953 10392.5859375 57.05742263793945 16894.095703125 57.069984436035156 50798.78125 58.06517791748047 10179.8681640625 58.80916976928711 9397.9580078125 60.04448699951172 1340591.625 61.17485046386719 9834.1357421875 63.72491455078125 7505.27880859375 67.0542984008789 31655.53125 69.06996154785156 7854.27880859375 70.06525421142578 18871.38671875 70.77083587646484 7147.166015625 71.0855941772461 38452.46484375 72.08085632324219 1667473.125 72.85933685302734 8268.951171875 73.0842056274414 10994.1044921875 73.28044128417969 8067.8662109375 73.77584075927734 8346.5869140625 75.7311019897461 7600.0068359375 76.02159118652344 14021.220703125 79.56509399414062 7091.0927734375 81.06996154785156 19010.10546875 84.04450225830078 11876.02734375 84.08085632324219 21317.9609375 84.31346893310547 7610.744140625 85.10127258300781 13490.4638671875 86.0965347290039 9654.005859375 87.055419921875 16606.439453125 88.18447875976562 7051.271484375 91.89096069335938 8798.748046875 94.00897979736328 9318.8671875 95.08560180664062 35161.8203125 96.08087158203125 23702.6640625 97.10124206542969 7578.84765625 98.09662628173828 12176.908203125 103.087158203125 8134.951171875 105.06999969482422 45540.2421875 106.04997253417969 12308.6171875 109.10154724121094 11867.5390625 113.10750579833984 25424.1171875 114.09141540527344 32880.6484375 118.08647918701172 632194.1875 124.04191589355469 7768.0654296875 124.07575225830078 22371.0234375 126.33955383300781 7873.83984375 130.61387634277344 7810.40380859375 133.48333740234375 8996.7275390625 141.1024169921875 36184.80859375 149.5425262451172 9173.7080078125 159.1129913330078 90543.4765625 163.4122314453125 8148.26611328125 165.69520568847656 8417.83203125 173.8163299560547 8526.2626953125 187.1078643798828 30394.841796875 205.1141357421875 7131.859375 205.11863708496094 87940.765625 210.1841583251953 7929.8046875 260.1618957519531 8670.5146484375 293.74053955078125 7685.45751953125 336.3262634277344 38036.76171875 354.3373107910156 83494.734375 364.3209228515625 14617.4091796875 366.3735656738281 51424.25 382.2669372558594 8306.6171875 382.3321228027344 302820.46875 394.36895751953125 54235.625 435.39410400390625 10273.90625 445.93011474609375 7736.18310546875 481.4009704589844 200774.890625 499.35772705078125 37767.8359375 499.39990234375 28964.478515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7M PEPMASS=515.405701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Thr-Thr (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C28H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(33)29-25(22(2)31)27(34)30-26(23(3)32)28(35)36/h22-23,25-26,31-32H,4-21H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)/t22-,23-,25+,26+/m1/s1 INCHIAUX=IUHWHYXNNZIROG-OSNGURLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7M SCANS=3918 ADDUCT=[M+H]+ EXACTMASS=514.39819 FORMULA=C28H54N2O6 SPLASH=splash10-00di-9402200000-4a80a0269c2c61f74758 MS2_EXPLAINED_INTENSITY=0.942 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543098449707 13818.0400390625 56.049530029296875 496462.21875 57.03354263305664 44916.4921875 57.06989669799805 75488.9296875 58.065189361572266 32764.337890625 61.01075744628906 11855.6494140625 62.13084030151367 10646.8154296875 64.17396545410156 10655.1298828125 65.44317626953125 10932.5595703125 65.76373291015625 10590.1513671875 65.95774841308594 13042.427734375 67.05426025390625 37602.04296875 69.06990814208984 14388.6767578125 70.6144027709961 10833.7783203125 71.08552551269531 61074.703125 74.05726623535156 12331.548828125 74.06007385253906 2523497.25 75.04412078857422 26527.146484375 78.7160415649414 10831.349609375 81.06986999511719 31424.482421875 83.08563995361328 20617.142578125 84.04444122314453 151183.65625 84.91064453125 12587.615234375 85.02835083007812 11209.9541015625 85.10121154785156 23692.55078125 88.03938293457031 16024.845703125 94.06510162353516 17919.423828125 95.08561706542969 46679.5 97.10132598876953 15830.9814453125 102.0550308227539 205381.828125 104.0529556274414 19957.572265625 109.10128021240234 22594.392578125 111.09188079833984 10983.96484375 115.43241882324219 11417.306640625 120.06566619873047 506176.53125 123.30618286132812 12208.2646484375 126.71150970458984 10359.3037109375 130.04995727539062 46258.1171875 130.08642578125 24908.642578125 133.03199768066406 21568.4765625 139.08680725097656 93750.609375 148.060791015625 13640.4560546875 150.0581817626953 54411.53515625 152.49667358398438 12289.6474609375 159.0765380859375 16766.25390625 185.0922088623047 585648.75 185.09764099121094 14639.865234375 198.2947998046875 10804.2822265625 198.6717071533203 12948.9169921875 203.1026153564453 14955.166015625 218.3075408935547 13079.57421875 221.11326599121094 24411.76953125 221.79302978515625 10225.90625 237.07977294921875 11209.7998046875 243.76473999023438 12716.1943359375 244.04092407226562 12028.2509765625 275.0670471191406 12129.37890625 332.7239990234375 11679.314453125 350.34149169921875 16388.052734375 352.3214416503906 39667.09375 366.336669921875 21269.78515625 368.35260009765625 470306.25 375.5002746582031 10820.7861328125 378.3362731933594 22564.26953125 383.69036865234375 12753.83203125 392.1222229003906 10431.39453125 396.34735107421875 418729.3125 397.35089111328125 12141.4169921875 407.33660888671875 10188.28125 420.8783264160156 11024.52734375 439.1346130371094 11442.4521484375 453.3702087402344 10918.376953125 461.37432861328125 34447.046875 479.38458251953125 707297.8125 497.3954162597656 80659.2421875 504.2712097167969 10286.3515625 515.3799438476562 18019.705078125 524.8171997070312 12571.7451171875 541.9782104492188 11502.2275390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7N PEPMASS=577.421357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7N SCANS=3806 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-000i-2900000000-80772b225fca9185d491 MS2_EXPLAINED_INTENSITY=0.9655 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.15689468383789 47763.0234375 63.544498443603516 16988.201171875 65.03865051269531 25605.25390625 67.05429077148438 23766.201171875 71.08565521240234 23924.880859375 73.02848815917969 23663.279296875 74.06011199951172 312687.75 75.4268569946289 18338.982421875 79.37030792236328 16063.599609375 80.07709503173828 19849.03125 81.06996154785156 32895.33984375 82.9079818725586 17905.076171875 84.04454803466797 94713.4296875 86.42205047607422 16625.671875 87.95152282714844 18406.419921875 89.05978393554688 32498.14453125 90.52535247802734 18692.81640625 91.05430603027344 1934013.875 91.53392028808594 18823.984375 91.90582275390625 15555.8408203125 95.08558654785156 31285.123046875 96.0447006225586 17776.626953125 102.05513000488281 182990.8125 107.04938507080078 91137.359375 109.06498718261719 59338.953125 118.0652847290039 84135.4609375 119.04931640625 1302745.75 120.06571960449219 441888.1875 124.53258514404297 17752.16015625 130.05003356933594 154652.21875 133.0861358642578 31395.263671875 133.7565460205078 17593.3828125 136.06910705566406 29557.123046875 136.06993103027344 23038.46875 136.07582092285156 7639063.5 136.08258056640625 24511.701171875 137.07933044433594 45116.33984375 140.47677612304688 19136.33984375 165.0546417236328 18768.09765625 192.10142517089844 20313.38671875 202.08644104003906 32574.6171875 226.66555786132812 16849.826171875 243.39395141601562 19201.6171875 248.09181213378906 26642.8984375 265.1187438964844 315839.78125 273.59564208984375 17046.365234375 283.12939453125 28128.498046875 306.70843505859375 18843.673828125 315.9412841796875 19573.53125 362.2856750488281 16865.90234375 400.95965576171875 16280.95703125 430.368408203125 653203.3125 430.3871154785156 33152.34765625 458.3631896972656 257761.28125 559.4109497070312 1084725.5 580.33984375 27252.80859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7O PEPMASS=577.421204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7O SCANS=3932 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-00di-8902000000-327486137debd0c0f878 MS2_EXPLAINED_INTENSITY=0.957 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.00465393066406 13768.521484375 62.1568717956543 14206.6669921875 63.06084060668945 14259.53125 63.30885696411133 15181.4609375 64.06411743164062 12414.5556640625 65.03857421875 15432.1533203125 65.33890533447266 14112.9892578125 66.73426055908203 15001.7587890625 67.05435943603516 45644.0625 69.0699691772461 15861.3818359375 71.08560180664062 59827.37890625 74.05731201171875 15854.0947265625 74.05770111083984 20207.357421875 74.06008911132812 3600457.5 75.04412078857422 35451.890625 75.64370727539062 13463.0107421875 76.84425354003906 12250.658203125 81.06993103027344 32710.240234375 83.08552551269531 21789.130859375 84.04438018798828 17107.603515625 85.10116577148438 33586.328125 90.06989288330078 15004.2646484375 91.0543212890625 329899.1875 91.33576202392578 15504.7568359375 93.07009887695312 13470.1845703125 95.04923248291016 98240.46875 95.08560180664062 70301.8203125 107.04926300048828 26474.390625 109.10122680664062 16402.771484375 113.07120513916016 15611.7255859375 118.06526947021484 22903.8515625 119.04930114746094 406643.53125 121.06494140625 14986.5341796875 123.04424285888672 498644.625 135.06790161132812 17584.134765625 136.07101440429688 20621.74609375 136.0758514404297 1391210.875 147.044189453125 174148.796875 147.28904724121094 14013.0 162.05499267578125 23979.443359375 162.09149169921875 18907.017578125 165.05477905273438 586394.75 173.87416076660156 13216.7802734375 174.09130859375 32430.173828125 175.5689697265625 14017.6064453125 177.40284729003906 15289.5048828125 182.0758514404297 25688.111328125 182.08132934570312 1547278.875 219.11328125 16839.96484375 227.38912963867188 15470.0166015625 237.12342834472656 20646.58203125 238.53245544433594 14085.0283203125 283.1293029785156 61450.15234375 319.25830078125 14477.9365234375 326.52178955078125 16819.75390625 330.8737487792969 15908.3310546875 350.3423767089844 16458.416015625 352.3211975097656 54629.8125 368.3526611328125 714787.4375 369.35577392578125 31253.6875 378.3369445800781 57773.52734375 396.3475341796875 656677.1875 473.6235046386719 15201.505859375 559.4109497070312 217563.484375 577.38134765625 92607.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7P PEPMASS=612.473938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)39-33(36(42)40-35(37(43)44)29(3)5-2)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,41)(H,40,42)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=AMIUNROCNCFTCD-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7P SCANS=4666 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-0900200000-1106d3441d16f336183e MS2_EXPLAINED_INTENSITY=0.9859 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.92265319824219 9640.5634765625 65.50055694580078 10288.763671875 67.05432891845703 11369.2216796875 67.53387451171875 9525.265625 68.41901397705078 9285.740234375 69.06999969482422 24854.544921875 70.06512451171875 16280.2958984375 71.00354766845703 10802.1650390625 71.08564758300781 33282.4765625 72.08082580566406 29417.58984375 77.32728576660156 9336.603515625 78.60989379882812 8756.1533203125 81.06988525390625 20713.34765625 83.0855484008789 10462.7392578125 85.10124969482422 31793.818359375 86.09650421142578 294501.65625 89.0598373413086 16674.880859375 91.0543212890625 12604.44140625 94.39924621582031 9490.02734375 95.08563995361328 24777.015625 95.59588623046875 9201.5478515625 105.07000732421875 25269.353515625 115.05438995361328 185040.6875 116.0497055053711 10469.779296875 117.0574722290039 155395.46875 117.07013702392578 16910.2890625 118.06532287597656 151028.109375 130.0653076171875 787886.8125 132.0809783935547 1559283.0 132.1020050048828 54634.5859375 135.23880004882812 9867.37890625 140.04981994628906 20340.59375 142.06529235839844 322095.96875 143.0730438232422 48017.00390625 144.08096313476562 180163.65625 146.06024169921875 214135.421875 157.0761260986328 13018.859375 158.083984375 35531.01171875 159.08322143554688 18249.87890625 159.091796875 4186166.75 160.07589721679688 191091.75 160.0950927734375 15638.82421875 169.0762481689453 277075.375 170.06021118164062 379437.0625 182.0836944580078 18764.908203125 182.25633239746094 9685.4892578125 183.09182739257812 16815.76171875 186.12794494628906 22593.390625 187.08132934570312 17900.984375 187.08677673339844 582803.3125 188.07080078125 304710.25 202.08653259277344 17828.82421875 205.0973663330078 48549.64453125 215.15440368652344 30350.66015625 218.79025268554688 9418.095703125 219.11338806152344 15676.837890625 226.12353515625 9381.1494140625 240.09170532226562 9690.7587890625 272.1761474609375 10335.076171875 301.1549987792969 42136.55859375 307.54083251953125 9445.6279296875 318.1815490722656 20602.15625 352.32159423828125 58530.3203125 435.3740234375 72046.3125 436.3583679199219 12746.4716796875 453.3843078613281 1425172.625 454.3880615234375 26026.61328125 463.3684997558594 62191.44140625 481.3558349609375 18251.427734375 481.3793640136719 914832.3125 509.4467468261719 19407.73828125 526.2308349609375 10682.576171875 537.4421997070312 21175.29296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7Q PEPMASS=662.452654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C40H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-38(45)42-36(29-32-30-41-35-22-20-19-21-34(32)35)39(46)43-37(40(47)48)28-31-24-26-33(44)27-25-31/h19-22,24-27,30,36-37,41,44H,2-18,23,28-29H2,1H3,(H,42,45)(H,43,46)(H,47,48)/t36-,37-/m0/s1 INCHIAUX=MJBLLEZGYFLEPM-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7Q SCANS=4123 ADDUCT=[M+H]+ EXACTMASS=661.44547 FORMULA=C40H59N3O5 SPLASH=splash10-0a5i-0920100000-c455cc45ba5c19dd8a28 MS2_EXPLAINED_INTENSITY=0.9693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.28400421142578 5036.359375 71.0855712890625 11212.2744140625 74.13360595703125 4961.98779296875 75.65541076660156 5159.0751953125 76.4870376586914 4640.84228515625 79.8617172241211 5416.931640625 81.0699234008789 12238.2265625 83.08553314208984 8167.7744140625 84.08086395263672 31670.697265625 85.0396957397461 12155.5078125 88.3000259399414 5385.078125 91.05429077148438 166543.796875 92.2684326171875 5690.99169921875 95.04923248291016 18144.369140625 96.17727661132812 5066.43310546875 103.05416107177734 6785.669921875 105.06982421875 14639.9072265625 107.0492935180664 160456.203125 109.06513214111328 6352.306640625 110.07141876220703 7256.16845703125 112.63583374023438 4636.44287109375 114.95665740966797 5097.904296875 115.05439758300781 30399.791015625 117.05755615234375 42865.3828125 117.070068359375 11822.15234375 118.0613021850586 6323.68994140625 118.06529235839844 125850.328125 119.04931640625 74921.0 120.0810775756836 5361.453125 123.04421997070312 17655.12890625 129.10227966308594 11002.9482421875 130.0619354248047 11701.673828125 130.06527709960938 415901.3125 131.04933166503906 18058.103515625 132.08094787597656 327171.03125 136.0758514404297 430494.34375 138.34934997558594 5412.56005859375 142.06529235839844 77772.3125 143.0731658935547 26368.779296875 144.08094787597656 101506.0390625 145.77224731445312 5378.77783203125 146.0601806640625 303442.03125 147.04429626464844 10819.8564453125 149.08938598632812 5098.7607421875 152.91433715820312 6291.6591796875 154.06529235839844 12282.98046875 156.08078002929688 11189.951171875 157.06381225585938 4886.083984375 158.0601348876953 15667.2021484375 158.08401489257812 5655.89013671875 159.09181213378906 903364.0625 160.07574462890625 28416.75390625 165.0547637939453 14583.90234375 169.076171875 41551.2109375 170.0601806640625 100935.3828125 173.20037841796875 5248.03076171875 182.0811004638672 25855.658203125 187.08677673339844 92119.984375 188.0628662109375 8469.9755859375 188.07077026367188 487104.90625 188.07643127441406 9575.529296875 189.0745086669922 5733.86767578125 194.0963897705078 7651.57958984375 200.0708465576172 12462.478515625 204.0810089111328 10822.6318359375 205.091064453125 12767.1416015625 205.0973663330078 338597.125 205.10374450683594 8335.8798828125 206.0967254638672 17421.728515625 216.08099365234375 14961.609375 216.11317443847656 7574.58837890625 218.09649658203125 9095.5615234375 220.07591247558594 5573.15234375 221.0836181640625 10117.8193359375 222.09156799316406 137876.40625 234.09152221679688 74592.171875 235.09947204589844 5897.29833984375 236.10719299316406 97551.0 246.09136962890625 7453.27490234375 248.10720825195312 48822.390625 254.95945739746094 5296.54931640625 262.1189880371094 24626.341796875 265.13397216796875 53846.3203125 272.57696533203125 4895.06640625 276.10211181640625 6656.6533203125 280.8759460449219 5220.392578125 285.9017333984375 6050.484375 292.2832336425781 5142.451171875 294.1128234863281 215459.15625 296.6750793457031 5969.13232421875 311.1393127441406 234294.28125 318.7810974121094 5518.9482421875 322.1553955078125 10723.939453125 327.0787658691406 5090.73486328125 352.3211364746094 10339.220703125 368.1611633300781 22843.505859375 379.7235107421875 5972.3935546875 426.9960021972656 5009.65283203125 430.3689880371094 26952.544921875 453.3630676269531 7687.49853515625 453.3841857910156 282760.4375 453.4048156738281 10154.775390625 458.3628234863281 7378.7021484375 463.3679504394531 15691.4697265625 480.58013916015625 5456.3984375 481.37921142578125 182131.78125 508.99609375 5915.03955078125 556.4110717773438 13434.765625 559.42626953125 23440.12109375 572.3745727539062 9104.26953125 622.83642578125 6139.7451171875 644.4653930664062 12262.1455078125 662.534912109375 24291.04296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7R PEPMASS=598.457947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H59N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h21-24,27-28,32,34,37H,4-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=NKOZJWIWZIPWJX-TWJUONSBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7R SCANS=4509 ADDUCT=[M+H]+ EXACTMASS=597.45056 FORMULA=C36H59N3O4 SPLASH=splash10-0a59-0900200000-22746225a401b81bc9c0 MS2_EXPLAINED_INTENSITY=0.9661 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.46822738647461 4471.30712890625 63.890899658203125 4862.8603515625 65.16454315185547 4146.9248046875 66.03621673583984 4202.84130859375 66.25999450683594 4899.8896484375 67.05433654785156 14061.505859375 68.13508605957031 4350.3701171875 70.06523895263672 99268.90625 71.06857299804688 6369.7783203125 71.08565521240234 23017.78125 72.08087158203125 132878.9375 74.91255950927734 4556.57666015625 78.2605209350586 5147.06103515625 81.06996154785156 10935.9755859375 83.06057739257812 8363.298828125 84.04449462890625 8386.26171875 84.08085632324219 9317.8662109375 85.10128021240234 7106.3232421875 94.73483276367188 5054.806640625 95.06050872802734 5751.8388671875 95.08562469482422 8148.87060546875 98.06012725830078 6981.5224609375 104.55447387695312 5280.86328125 110.07148742675781 95465.8515625 111.074951171875 10686.1640625 115.0544662475586 73406.234375 116.04987335205078 5513.85009765625 116.07077026367188 9620.984375 117.05754852294922 54509.86328125 117.07009887695312 7143.216796875 118.06534576416016 50203.08203125 118.08657836914062 23696.6484375 120.08099365234375 7864.916015625 126.71695709228516 4621.10400390625 130.0653533935547 324423.1875 132.08102416992188 610339.125 132.65016174316406 5069.4384765625 142.0653533935547 114850.390625 143.07318115234375 14633.798828125 144.08099365234375 60257.23828125 146.06028747558594 58944.5078125 156.0769500732422 27950.037109375 157.08056640625 8370.671875 157.51612854003906 4649.68896484375 158.0842742919922 6480.396484375 159.0834503173828 6004.8125 159.08460998535156 5681.9853515625 159.09185791015625 1822401.125 159.10049438476562 7628.90283203125 159.14462280273438 5732.46875 160.075927734375 72518.0078125 160.09512329101562 6293.6005859375 169.07635498046875 95611.7109375 170.06027221679688 140437.78125 182.08412170410156 9315.8173828125 187.0868682861328 251056.859375 188.07086181640625 121405.3671875 219.77720642089844 4294.578125 224.6548309326172 4409.23095703125 235.100830078125 4687.326171875 251.78187561035156 4920.1884765625 258.1603698730469 4430.43701171875 287.13922119140625 9316.5537109375 304.1658630371094 16711.583984375 352.3212585449219 26012.318359375 365.36175537109375 7878.9130859375 393.3549499511719 7383.32763671875 405.3682556152344 5734.49072265625 410.24713134765625 5603.1982421875 433.36297607421875 9722.958984375 435.37396240234375 34490.375 453.3630676269531 10897.9716796875 453.38446044921875 689239.1875 454.3878173828125 10694.9833984375 463.36920166015625 32743.306640625 481.37945556640625 409332.5 542.0989379882812 4662.28662109375 580.4478149414062 7291.6796875 598.4562377929688 53443.83203125 598.5087280273438 12697.0654296875 618.2999877929688 4832.24169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7S PEPMASS=639.43693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Tyr-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)39-34(28-30-20-24-32(41)25-21-30)37(44)40-35(38(45)46)29-31-22-26-33(42)27-23-31/h20-27,34-35,41-42H,2-19,28-29H2,1H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35-/m0/s1 INCHIAUX=MARKUZBMHNEOTN-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7S SCANS=3807 ADDUCT=[M+H]+ EXACTMASS=638.42949 FORMULA=C38H58N2O6 SPLASH=splash10-000i-1900000000-f08bca2c432616e531a7 MS2_EXPLAINED_INTENSITY=0.9512 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.073486328125 11205.830078125 70.06517028808594 17181.255859375 73.73587799072266 13015.1533203125 81.06993103027344 21140.712890625 83.08080291748047 12308.21484375 84.08085632324219 14947.8115234375 91.05429077148438 1965599.25 92.05774688720703 14682.3564453125 95.04920196533203 56398.57421875 95.08557891845703 17507.607421875 105.0699462890625 30992.849609375 105.61290740966797 11343.798828125 107.04926300048828 59856.96484375 108.08092498779297 17207.33203125 109.06497955322266 62067.00390625 110.0714111328125 110788.625 111.59288024902344 13697.0576171875 112.00626373291016 11307.9521484375 118.0652847290039 132486.75 119.04930114746094 1222302.875 120.33071899414062 12221.2255859375 120.73824310302734 14600.607421875 121.06477355957031 17051.5 122.89143371582031 12432.6982421875 123.04420471191406 177819.984375 124.39588928222656 11117.771484375 128.15542602539062 11253.0126953125 130.43296813964844 13016.30078125 136.0648193359375 12789.3525390625 136.06881713867188 38089.3125 136.0698699951172 20940.3203125 136.0757598876953 7201161.5 136.08282470703125 18242.466796875 136.0842742919922 19981.11328125 137.07920837402344 60417.6015625 142.08912658691406 11944.4990234375 143.75576782226562 13329.4775390625 147.04412841796875 101101.9921875 152.64669799804688 12420.1669921875 156.07705688476562 17436.900390625 162.54405212402344 13412.56640625 164.96888732910156 11315.6201171875 165.05479431152344 257262.34375 182.07598876953125 16026.828125 182.08132934570312 698874.4375 182.08657836914062 26303.359375 194.1272430419922 11350.095703125 203.3821258544922 12714.3671875 208.78518676757812 11539.0048828125 227.3863525390625 14525.77734375 230.10504150390625 14918.494140625 234.46890258789062 13027.6728515625 236.74676513671875 11577.875 241.16151428222656 11536.9755859375 244.40771484375 12536.396484375 250.14111328125 11672.533203125 285.908203125 13928.4658203125 299.1390686035156 25475.216796875 311.37744140625 13600.9423828125 319.17486572265625 12601.53515625 345.1443176269531 26211.990234375 349.3446350097656 12012.357421875 405.36749267578125 16220.33203125 430.3683166503906 742949.1875 431.3719787597656 25426.3828125 433.3611755371094 25301.283203125 436.4424133300781 12888.556640625 458.3631591796875 267219.25 470.7160339355469 12526.0205078125 561.7579956054688 14918.375 596.7644653320312 15857.90234375 639.4633178710938 18715.798828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7T PEPMASS=575.4422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7T SCANS=4222 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-000i-2900000000-823550ba16085da11552 MS2_EXPLAINED_INTENSITY=0.9676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.2142333984375 16318.55078125 62.49683380126953 22142.138671875 65.44568634033203 17020.986328125 67.0543441772461 23649.853515625 67.8701171875 17442.396484375 70.02886962890625 68477.484375 71.08560180664062 43503.58984375 72.08087921142578 709204.3125 84.2500228881836 20224.384765625 86.09650421142578 51707.70703125 88.0394287109375 807729.9375 91.05435180664062 2115136.5 91.05601501464844 19303.671875 91.05702209472656 28449.03125 93.07005310058594 25818.2109375 95.08563995361328 48531.05859375 97.04425811767578 22162.822265625 97.10131072998047 33183.84375 103.05448150634766 142570.34375 105.28208923339844 16861.009765625 107.04932403564453 113152.2265625 107.21977233886719 17104.482421875 108.21575927734375 16705.63671875 109.06497192382812 77431.8046875 118.06524658203125 97463.9609375 118.08648681640625 312801.3125 119.04938507080078 1416046.75 120.08101654052734 1700540.625 121.06509399414062 38071.4453125 121.08439636230469 35890.234375 121.6541519165039 19090.220703125 127.80941009521484 16005.9716796875 131.0493621826172 43532.67578125 133.06089782714844 21062.12109375 135.06790161132812 18825.390625 136.06906127929688 30009.078125 136.06988525390625 25324.20703125 136.07586669921875 8655127.0 136.08287048339844 31195.90234375 136.7678985595703 20181.689453125 137.07931518554688 41355.38671875 145.0300750732422 20246.169921875 148.0469970703125 19854.716796875 149.08595275878906 19140.337890625 164.9250030517578 17812.685546875 166.05360412597656 22225.62890625 166.08651733398438 854150.75 172.07618713378906 21959.65625 175.08670043945312 21901.572265625 200.07078552246094 20611.69921875 210.48159790039062 16701.396484375 219.03025817871094 18112.61328125 225.61285400390625 21254.84765625 227.38470458984375 23428.2734375 235.10824584960938 35910.80859375 235.14466857910156 34942.2421875 251.36997985839844 17580.658203125 281.1129455566406 19726.37890625 281.15008544921875 83064.2578125 288.4945983886719 19338.755859375 324.6734313964844 18054.9765625 344.19110107421875 17121.02734375 383.90325927734375 18607.265625 410.32708740234375 135942.703125 430.3685302734375 927050.625 458.36346435546875 442843.90625 575.4635009765625 20061.123046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7U PEPMASS=575.442279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7U SCANS=4289 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-00di-9501000000-9c6e5281c94f4fa66578 MS2_EXPLAINED_INTENSITY=0.9461 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.92592239379883 15208.23828125 67.05432891845703 22777.07421875 67.53988647460938 17548.447265625 70.48738098144531 16384.302734375 71.0855712890625 20759.041015625 72.0782241821289 14103.4404296875 72.07846069335938 30153.91015625 72.08082580566406 5593506.5 72.08316802978516 24709.24609375 72.083740234375 18898.46484375 78.60479736328125 17217.982421875 85.05469512939453 17775.603515625 85.10114288330078 17099.455078125 86.75558471679688 16925.58984375 88.02316284179688 16552.908203125 88.03938293457031 111450.6953125 88.60977172851562 14318.810546875 89.36579895019531 17326.109375 91.0542984008789 284928.625 92.03763580322266 15040.2333984375 95.04918670654297 77592.25 95.08561706542969 26787.0078125 97.27259063720703 14982.0400390625 99.51073455810547 16065.1826171875 103.05431365966797 31690.138671875 104.7273941040039 17675.212890625 115.70015716552734 15708.7421875 116.23844146728516 16555.35546875 117.23902893066406 15442.849609375 119.04928588867188 251183.90625 120.08096313476562 247150.5625 123.04423522949219 200196.34375 124.20234680175781 20201.064453125 136.07586669921875 1167501.75 136.95819091796875 15353.865234375 145.2335205078125 15651.681640625 146.96595764160156 17784.244140625 147.04420471191406 69595.2109375 154.3936309814453 14947.6318359375 155.99635314941406 16039.8544921875 156.76177978515625 15169.490234375 165.0548095703125 351995.0 166.08642578125 112159.9375 178.4729461669922 15967.55078125 182.0813446044922 935797.5 198.7441864013672 18295.255859375 208.12060546875 17059.458984375 235.50015258789062 17436.05859375 236.3156280517578 14618.9033203125 255.1233673095703 15359.69140625 267.62530517578125 18650.6875 281.14990234375 31166.181640625 306.7309875488281 18983.396484375 317.5072937011719 16162.9033203125 327.4089050292969 17037.97265625 366.3733825683594 561120.5625 394.36834716796875 539754.4375 410.32708740234375 18879.1796875 430.36834716796875 24706.7890625 536.5368041992188 17889.802734375 537.3282470703125 17991.658203125 576.4343872070312 26041.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7V PEPMASS=511.447357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7V SCANS=4706 ADDUCT=[M+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-00di-9001000000-d257bfc47c0f7590d0bd MS2_EXPLAINED_INTENSITY=0.929 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 477152.6875 56.11983108520508 14746.896484375 57.05738067626953 60715.03125 57.06991195678711 19737.505859375 57.61091995239258 14059.814453125 59.732460021972656 12875.783203125 59.8045654296875 15573.9716796875 60.501705169677734 15623.3994140625 60.98020935058594 13987.916015625 66.42256927490234 13435.0078125 70.06520080566406 44270.91015625 71.0855712890625 18830.9140625 72.0780029296875 17293.591796875 72.0808334350586 5427684.5 72.08328247070312 28426.853515625 74.2826919555664 13502.8037109375 74.91018676757812 12927.0205078125 76.08340454101562 14110.693359375 77.9748306274414 15082.3515625 78.21835327148438 15830.609375 92.35823822021484 14660.7001953125 95.99928283691406 13802.1630859375 107.82247924804688 16066.2802734375 118.08647155761719 211193.46875 120.47096252441406 14640.501953125 122.68514251708984 15423.986328125 123.281494140625 15038.5087890625 126.25972747802734 17210.4375 133.11073303222656 11974.4287109375 139.1084442138672 14417.8583984375 152.79794311523438 14759.1328125 158.26429748535156 13074.1982421875 169.92410278320312 13874.310546875 170.419921875 13859.2958984375 172.2845458984375 13863.3662109375 178.20140075683594 15630.9677734375 188.1796875 12708.4873046875 195.94717407226562 14051.42578125 199.7474365234375 14323.953125 217.15512084960938 24765.533203125 251.07052612304688 16532.70703125 253.17784118652344 13221.4697265625 260.8804626464844 15337.060546875 272.5419616699219 14007.3466796875 287.4912414550781 13657.412109375 294.4794006347656 13487.375 296.65863037109375 14226.650390625 340.0420227050781 18277.8203125 355.15521240234375 14669.40625 363.0029296875 13419.15625 366.37359619140625 573561.9375 366.38873291015625 18722.091796875 394.36846923828125 581001.125 394.3848571777344 26267.302734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7W PEPMASS=528.47345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7W SCANS=4463 ADDUCT=[M+NH3+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-0079-9102000000-ce31dd414f7a5296be58 MS2_EXPLAINED_INTENSITY=0.7514 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 354657.3125 56.71512985229492 36243.9921875 57.03348922729492 51082.2890625 57.05290603637695 81173.890625 57.0699348449707 120948.78125 58.065181732177734 77456.5234375 59.57509231567383 21889.67578125 62.06562042236328 20736.234375 67.05430603027344 48944.50390625 68.39804077148438 23938.96484375 69.0699462890625 237301.71875 70.07329559326172 38109.08203125 70.38140869140625 21170.1328125 71.08558654785156 79914.6875 72.08082580566406 634871.1875 74.0600814819336 4009507.0 75.044189453125 40257.75 75.05711364746094 38028.078125 75.06343841552734 532637.1875 81.06993103027344 43185.50390625 83.08552551269531 23087.828125 84.04448699951172 28642.92578125 84.08081817626953 50340.49609375 85.10125732421875 68796.0859375 86.09647369384766 4344579.5 87.09349060058594 70702.84375 87.09983825683594 853995.1875 87.10155487060547 26633.9765625 87.23188018798828 22287.650390625 95.08561706542969 86323.734375 97.10131072998047 31501.814453125 102.05516052246094 72182.8671875 107.44110107421875 21197.77734375 112.11222076416016 24275.095703125 120.06564331054688 173011.140625 125.5236587524414 23343.142578125 130.50607299804688 21614.388671875 132.10205078125 877074.25 132.9730682373047 20400.74609375 133.09906005859375 24698.76171875 133.10533142089844 221742.3125 137.8739776611328 21410.486328125 151.53126525878906 20647.583984375 153.4078369140625 23757.408203125 169.1336669921875 28827.76171875 187.14443969726562 42668.39453125 188.1476287841797 22460.357421875 199.40235900878906 20401.115234375 200.27407836914062 19731.13671875 215.1396026611328 75098.40625 233.15023803710938 84461.0234375 340.7183532714844 20586.369140625 351.3455810546875 31098.28515625 352.32147216796875 41567.984375 353.3248291015625 34385.5859375 366.3380432128906 31735.05859375 366.3736267089844 62383.796875 368.3527526855469 287506.0 369.3560791015625 739357.125 374.97821044921875 22527.7890625 378.33746337890625 37126.6015625 379.3409118652344 56578.3984375 380.3890380859375 144668.4375 381.3919677734375 233540.671875 394.3680114746094 147682.65625 396.3472595214844 196951.921875 397.3507995605469 741961.1875 408.3841247558594 211933.109375 409.38726806640625 237004.125 492.4234619140625 26167.65625 497.96600341796875 24071.63671875 510.43499755859375 634087.5 510.4579162597656 26602.26171875 523.6243896484375 25999.24609375 528.3904418945312 86971.1015625 557.6787719726562 23758.908203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7X PEPMASS=316.197411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C4_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)16-8(2)12(19)17-10(13(20)21)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=RFXIWKWDZLTNIH-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW7Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW7Y SCANS=692 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-03di-1930000000-a31be1e94bdfff9d1239 MS2_EXPLAINED_INTENSITY=0.9185 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.89023208618164 22631.82421875 56.0495491027832 50030.38671875 57.51179122924805 23469.2265625 62.040443420410156 23301.673828125 63.09782028198242 22240.912109375 68.04951477050781 39823.24609375 70.06517791748047 77161.5390625 71.04920196533203 252706.234375 73.08634948730469 24167.8046875 74.45358276367188 29807.91015625 75.05304718017578 22543.171875 79.05424499511719 23860.359375 81.04479217529297 82690.296875 83.0604248046875 726133.0 83.06197357177734 45554.02734375 86.09644317626953 197553.890625 93.04478454589844 572835.25 95.06044006347656 580581.75 95.59174346923828 24606.359375 108.2651138305664 27348.173828125 110.06365966796875 27980.9296875 110.06634521484375 130848.3828125 110.07133483886719 16045293.0 110.07772827148438 41400.31640625 111.05535888671875 30634.666015625 121.03961181640625 35084.37109375 136.08712768554688 89626.375 156.0769500732422 78393.4296875 162.10275268554688 45256.89453125 164.11827087402344 30619.21875 164.293701171875 23509.7265625 167.27789306640625 22749.97265625 168.10214233398438 42893.23046875 180.11322021484375 3937214.5 181.1085968017578 75224.375 184.13331604003906 31503.91015625 199.4564666748047 25237.92578125 208.10812377929688 4991598.5 209.10345458984375 90451.4765625 226.11859130859375 107892.6484375 227.11386108398438 355425.1875 233.66387939453125 23019.63671875 277.14434814453125 30611.875 279.1452941894531 275611.8125 297.15582275390625 1968829.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW7Z PEPMASS=288.191246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C4_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Ala-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Conflicting Annotations, See Library] N-Butyryl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H23N5O4/c1-2-4-9(18)17-8(5-3-6-15-12(13)14)11(21)16-7-10(19)20/h8H,2-7H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)/t8-/m0/s1 INCHIAUX=RXMXVUZNTBEJSH-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW85 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW85 SCANS=674 ADDUCT=[M+H]+ EXACTMASS=301.175 FORMULA=C12H23N5O4 SPLASH=splash10-0uk9-7905000000-b6c5e6bf29c49387a833 MS2_EXPLAINED_INTENSITY=0.7232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 41853.2109375 57.03354263305664 24105.66796875 58.065208435058594 32160.93359375 60.05569076538086 432184.09375 62.652931213378906 13235.9248046875 67.05422973632812 16515.42578125 68.04957580566406 13599.23046875 68.90855407714844 13358.6728515625 70.065185546875 2580229.25 70.06645202636719 30970.353515625 71.04920196533203 429026.15625 72.05564880371094 16569.27734375 72.08082580566406 240494.859375 72.78044128417969 11510.9873046875 73.06486511230469 48708.41015625 74.02368927001953 20430.265625 75.03135681152344 14108.896484375 75.05536651611328 36279.18359375 76.03975677490234 12375.6298828125 83.0604019165039 28208.412109375 84.04444885253906 278843.71875 84.08084869384766 954282.9375 85.04777526855469 36408.4609375 85.07611083984375 16025.6845703125 86.09646606445312 28094.181640625 87.65658569335938 12192.775390625 88.07575225830078 182370.625 90.05506134033203 31327.865234375 95.0604476928711 71943.625 97.07606506347656 72279.53125 98.06005859375 28108.275390625 98.09660339355469 26981.67578125 99.09994506835938 24997.431640625 100.05060577392578 156699.4375 100.07579040527344 228627.25 101.07108306884766 17457.4609375 101.10751342773438 17394.46875 102.09149169921875 78077.453125 104.07060241699219 29696.955078125 112.07569885253906 43419.55078125 112.08700561523438 437345.5625 112.08952331542969 24710.853515625 113.07099151611328 65395.83203125 114.09146881103516 61492.61328125 114.10266876220703 84717.640625 115.0866928100586 375012.34375 116.07070922851562 817689.25 123.116943359375 24388.06640625 126.09123229980469 29288.935546875 127.08668518066406 51508.3671875 127.09488677978516 42266.47265625 128.07070922851562 380937.71875 129.10235595703125 899185.125 129.10470581054688 17867.970703125 129.11367797851562 18515.654296875 130.0499725341797 17841.123046875 130.09759521484375 203389.546875 133.09732055664062 23519.98828125 138.0550994873047 19198.814453125 140.08181762695312 29981.259765625 140.1072540283203 15516.3984375 141.06617736816406 28295.607421875 142.08645629882812 158140.265625 143.11795043945312 33118.39453125 155.0817108154297 26918.9375 158.09249877929688 923240.4375 161.09217834472656 235716.65625 170.09246826171875 35035.50390625 171.04844665527344 13474.7041015625 171.11300659179688 31396.92578125 172.1082000732422 39372.875 173.0922088623047 97583.8828125 174.07571411132812 15849.705078125 175.11904907226562 927149.875 175.48951721191406 13842.3212890625 181.13368225097656 60002.9453125 197.10328674316406 31410.52734375 198.08758544921875 57953.38671875 199.10787963867188 113080.28125 199.1442108154297 228986.53125 201.0982666015625 64047.421875 213.12359619140625 29349.533203125 215.1138916015625 79071.765625 216.00411987304688 12632.84765625 232.14064025878906 18411.8984375 268.1293029785156 34714.44921875 284.17193603515625 50564.63671875 285.1559753417969 56753.46484375 302.1433410644531 241370.359375 302.1602478027344 29882.36328125 302.1824035644531 4347678.0 302.20074462890625 22138.7578125 302.20709228515625 140044.75 310.0625 12981.9521484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW86 PEPMASS=358.244369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C4_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-18(2)21(26)24-19(3)22(27)28/h18-19H,4-17H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=HKGSSUFCODPGHB-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8N SCANS=2539 ADDUCT=[M+H]+ EXACTMASS=398.31446 FORMULA=C22H42N2O4 SPLASH=splash10-03di-8439000000-7a938ebbd99883c8877b MS2_EXPLAINED_INTENSITY=0.6972 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.391971588134766 3022.283935546875 57.06991958618164 7165.3994140625 62.57695770263672 2552.927734375 65.77301788330078 2656.45458984375 67.05432891845703 4183.74267578125 67.84880828857422 2525.670166015625 69.06990051269531 5425.21875 71.0855484008789 5146.7763671875 72.54485321044922 2962.01806640625 72.96399688720703 3079.99267578125 79.43705749511719 3036.4599609375 81.0700454711914 4403.9130859375 83.08551788330078 6232.07763671875 90.05502319335938 9215.7890625 92.63273620605469 3070.51220703125 95.08555603027344 6859.7099609375 97.10123443603516 4238.841796875 99.90290069580078 2945.1318359375 106.07723236083984 2687.236328125 107.0462646484375 2463.361328125 107.65583038330078 2610.03466796875 117.0546875 6496.22412109375 118.43721771240234 2996.546142578125 121.10101318359375 3269.474609375 122.77848052978516 2972.1708984375 124.36588287353516 3140.609375 127.80542755126953 2619.734619140625 128.44583129882812 2536.97509765625 132.03579711914062 2780.6689453125 151.2222442626953 3314.49365234375 155.8798065185547 3582.5244140625 161.09205627441406 4762.18359375 212.69752502441406 2738.1337890625 282.27911376953125 23601.435546875 283.8609619140625 3111.48876953125 310.2742919921875 70478.609375 339.2892761230469 5927.9775390625 399.2887878417969 2861.890380859375 399.30792236328125 7471.82666015625 417.9657287597656 2814.966064453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8O PEPMASS=484.384466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8O SCANS=1452 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-000i-9410200000-cea660c920d9ff41d48b MS2_EXPLAINED_INTENSITY=0.8949 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.92875671386719 4018.81103515625 54.24264907836914 2809.1416015625 54.9315299987793 2831.71044921875 55.054264068603516 7870.86376953125 56.5590934753418 3086.791259765625 57.06993865966797 73633.6796875 57.61469650268555 2965.665771484375 59.049232482910156 7883.802734375 59.106380462646484 2773.371826171875 68.9141845703125 2957.979248046875 69.0699234008789 7021.244140625 70.676025390625 2797.094970703125 71.08557891845703 57887.13671875 72.08087921142578 2889.1767578125 73.06488800048828 14943.93359375 83.0855941772461 6806.77783203125 85.10121154785156 62326.7265625 85.10269927978516 4409.16796875 87.04411315917969 13212.9287109375 89.05976867675781 260807.40625 99.11695861816406 5850.90283203125 102.21461486816406 2915.319091796875 104.02230072021484 2927.508056640625 111.7583999633789 3246.094970703125 113.37529754638672 2974.592529296875 117.0912094116211 13199.1669921875 130.0863800048828 12778.1611328125 131.0704803466797 4415.71435546875 133.08609008789062 127905.015625 140.75912475585938 3020.74072265625 141.1641845703125 7749.93310546875 150.577392578125 3099.206787109375 156.7216339111328 2880.864501953125 165.7761688232422 2762.534912109375 175.09666442871094 3080.349365234375 177.11228942871094 54828.25390625 185.19015502929688 8110.73486328125 192.7584228515625 2867.845947265625 198.25765991210938 2784.868896484375 206.26873779296875 3230.176513671875 218.80435180664062 2771.05078125 219.4429168701172 2835.280517578125 221.13873291015625 16604.6953125 226.21681213378906 13337.8544921875 229.2165069580078 34942.4765625 239.14889526367188 5759.9267578125 241.06594848632812 2651.364013671875 273.2429504394531 23606.759765625 283.1753845214844 7476.52978515625 307.7108154296875 3205.005615234375 320.98388671875 2885.42138671875 324.0945129394531 2997.599609375 327.2014465332031 36054.78125 379.30462646484375 3533.074951171875 413.5962829589844 3309.335205078125 416.1981506347656 3446.615234375 423.3321533203125 4790.55419921875 426.78167724609375 3007.181884765625 451.2939453125 3167.243408203125 464.77294921875 3386.474365234375 467.3581237792969 87838.3671875 484.38616943359375 28159.609375 495.02288818359375 2823.281005859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8P PEPMASS=484.385773 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8P SCANS=1827 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-001i-6400900000-772494e638b374ce11af MS2_EXPLAINED_INTENSITY=0.5613 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.82081604003906 110329.859375 55.054344177246094 19069.494140625 55.922977447509766 5735.0 57.069976806640625 123124.8984375 60.05571746826172 137267.109375 61.31178283691406 6303.89111328125 67.05430603027344 30174.6640625 68.04963684082031 12479.3427734375 69.06996154785156 20946.681640625 70.06214141845703 5593.7119140625 70.06520080566406 1138306.0 70.70812225341797 5849.0556640625 71.0492172241211 69238.6015625 71.08560180664062 63385.43359375 71.65258026123047 5841.95703125 72.08085632324219 102201.5390625 75.19303894042969 6760.2646484375 80.049560546875 6315.59814453125 80.85700225830078 5645.716796875 81.06998443603516 31272.208984375 82.06515502929688 9475.375 83.0855941772461 21755.125 85.07610321044922 25817.216796875 85.10124969482422 33791.4296875 88.07572937011719 19073.25390625 89.0598373413086 15298.2685546875 90.05506896972656 11021.9970703125 95.06048583984375 112593.4296875 95.085693359375 47875.62109375 96.04458618164062 12789.099609375 96.08087158203125 6188.33447265625 96.38367462158203 5556.92431640625 97.07618713378906 73621.3828125 97.101318359375 13293.8046875 98.06022644042969 27770.4765625 99.14019775390625 5004.29736328125 106.88851165771484 5978.015625 109.1011734008789 10720.12109375 110.62296295166016 6041.47509765625 112.08710479736328 305032.0625 113.07111358642578 23851.375 114.06643676757812 35522.40625 114.10275268554688 54125.5078125 115.0867919921875 152007.890625 115.16519927978516 5756.54931640625 116.07083129882812 176871.78125 123.11688995361328 13510.337890625 124.07588958740234 23619.0234375 130.0977020263672 82907.703125 133.0974578857422 9096.078125 139.18258666992188 5944.54248046875 141.10247802734375 14891.2939453125 148.26988220214844 5854.3046875 157.10853576660156 9331.6494140625 157.2936553955078 6376.55712890625 158.0926055908203 159519.109375 166.09754943847656 16026.7265625 169.6688995361328 5611.31494140625 170.0814971923828 25589.25 170.51727294921875 6263.6826171875 174.46270751953125 6279.1962890625 175.1141357421875 7655.61376953125 175.11915588378906 195505.34375 179.2945098876953 5537.0986328125 183.12411499023438 6077.94482421875 186.1239776611328 26231.2734375 187.1079559326172 28328.33984375 191.543212890625 6284.58935546875 212.10330200195312 14180.05859375 219.04647827148438 6451.26904296875 229.12973022460938 40441.66015625 246.00979614257812 6680.494140625 256.2638854980469 89420.71875 293.1278991699219 5944.02978515625 310.27496337890625 14879.306640625 313.15252685546875 5659.2548828125 350.3172607421875 15452.064453125 353.3172607421875 11448.1435546875 354.3008117675781 38618.58984375 378.3119201660156 25281.53515625 387.46966552734375 5591.73583984375 395.33856201171875 42311.625 396.3233947753906 10411.578125 413.3491516113281 168953.140625 413.3659973144531 11612.541015625 420.6190185546875 6546.47705078125 442.4956359863281 5942.90234375 466.3752136230469 10866.0576171875 467.3597412109375 6498.8466796875 484.34014892578125 20809.255859375 484.3477783203125 11944.4765625 484.38616943359375 2832580.5 485.3891296386719 42897.22265625 496.7730407714844 6288.7080078125 500.00469970703125 6955.89013671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8Q PEPMASS=442.327606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8Q SCANS=2083 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-000i-9302000000-1e1aff3c53a7fa8c7e62 MS2_EXPLAINED_INTENSITY=0.9296 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.692665100097656 2858.8271484375 53.868896484375 2621.95703125 54.443668365478516 2623.862548828125 55.054283142089844 4922.2705078125 55.252933502197266 2837.529052734375 55.56349182128906 3133.5830078125 56.04960632324219 4728.5439453125 57.0699462890625 55490.04296875 58.20252227783203 3090.190673828125 67.05427551269531 17272.32421875 69.06993865966797 7817.4892578125 69.4717788696289 2809.439453125 70.0287857055664 66659.5234375 70.0652084350586 8899.423828125 71.06050872802734 3463.417236328125 71.08560180664062 29036.224609375 74.02371215820312 7096.08544921875 81.06991577148438 20646.208984375 83.08560943603516 14764.0947265625 84.04447174072266 40089.6328125 84.08086395263672 18147.189453125 84.68916320800781 3588.3720703125 85.1012954711914 15718.67578125 87.05535125732422 414520.09375 88.03941345214844 22307.4765625 90.05500793457031 5949.99951171875 95.08562469482422 33246.5703125 96.04448699951172 15323.4169921875 97.10124206542969 10596.884765625 98.0237045288086 6303.54248046875 99.05540466308594 11139.9404296875 101.75031280517578 2700.710205078125 102.05509948730469 20099.216796875 109.10134887695312 13280.93359375 113.07112121582031 27354.529296875 115.0504379272461 18152.408203125 117.8329086303711 3015.5751953125 122.33499908447266 2991.0361328125 123.11711120605469 3447.725830078125 124.03945922851562 51507.26171875 125.13275146484375 3075.33203125 129.10238647460938 9843.41015625 130.05010986328125 9426.1943359375 133.0609588623047 59512.27734375 137.1326141357422 3646.976318359375 141.06605529785156 17974.529296875 143.08168029785156 11663.0576171875 145.0609588623047 7727.7060546875 145.4241485595703 3746.994140625 146.08131408691406 2983.12353515625 147.07659912109375 4711.9755859375 148.0607147216797 6706.474609375 149.67994689941406 3195.994873046875 158.09254455566406 3387.157958984375 159.0765838623047 3500.271240234375 164.26010131835938 3100.41552734375 166.9544677734375 3025.628662109375 168.21563720703125 3188.719970703125 169.0608367919922 8282.0419921875 170.044921875 11976.44921875 170.18734741210938 2917.34326171875 176.33653259277344 3169.51611328125 186.0879669189453 2767.97265625 187.07125854492188 17927.396484375 200.22018432617188 3084.658935546875 204.09817504882812 8706.47265625 221.22689819335938 5485.189453125 239.23707580566406 51017.1640625 256.2636413574219 14212.84375 270.0549621582031 2788.288818359375 273.40228271484375 3275.925537109375 282.2793884277344 2922.407958984375 307.13177490234375 3673.484375 310.2745361328125 6836.8076171875 317.7901306152344 3422.384765625 325.285400390625 24112.869140625 353.26617431640625 5294.74267578125 353.2802734375 118300.671875 353.2947692871094 2997.885498046875 368.2798767089844 5058.27978515625 379.29595947265625 69662.71875 418.0750427246094 2873.8681640625 421.3652038574219 3009.56396484375 424.3172912597656 3401.8486328125 435.139892578125 2884.860107421875 442.3022766113281 4202.1044921875 442.3359069824219 20955.76171875 442.3644714355469 6380.58447265625 443.3352966308594 7118.5703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8R PEPMASS=442.327554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8R SCANS=1931 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-001i-9721000000-f33985f4c08004afba2b MS2_EXPLAINED_INTENSITY=0.962 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 3766.270751953125 56.049560546875 20145.375 56.111751556396484 2760.98583984375 57.06998062133789 39688.890625 57.47267150878906 2827.6240234375 58.58420944213867 3033.80712890625 59.91852569580078 3123.113037109375 62.56239700317383 2858.96630859375 66.05965423583984 3070.973876953125 66.21549224853516 2984.337890625 67.005859375 2894.1513671875 67.0543212890625 9639.90625 69.06997680664062 5867.19384765625 71.08561706542969 27622.095703125 74.06011962890625 4282.71484375 75.05533599853516 18210.150390625 76.03939056396484 18999.873046875 81.06995391845703 11064.14453125 81.79393005371094 2953.3740234375 83.0604476928711 192036.28125 83.08558654785156 7836.45849609375 84.04446411132812 579377.1875 84.08086395263672 62432.85546875 84.81666564941406 2866.126220703125 85.0284652709961 9829.857421875 85.10121154785156 12191.9560546875 87.28560638427734 3047.43798828125 88.07579040527344 11490.732421875 88.76791381835938 3052.933837890625 90.14586639404297 2961.645751953125 95.08565521240234 14640.2744140625 96.0445327758789 6498.75244140625 97.10112762451172 3619.96923828125 101.07108306884766 87120.1875 102.0550765991211 19149.478515625 102.09146881103516 4733.275390625 108.93342590332031 3182.5927734375 109.101318359375 10834.4990234375 109.26421356201172 3241.805908203125 110.66024780273438 3593.939208984375 114.05509948730469 3633.720703125 123.11713409423828 3778.13037109375 124.03952026367188 3862.016357421875 129.06605529785156 17561.892578125 129.1024627685547 30512.814453125 130.05006408691406 285748.3125 130.08644104003906 3628.179443359375 136.08517456054688 2797.586181640625 141.06590270996094 5213.4482421875 147.07659912109375 304559.625 169.0609588623047 5855.0859375 170.04493713378906 30907.498046875 181.82571411132812 2926.402099609375 186.08763122558594 29771.923828125 187.07156372070312 58020.5234375 204.09823608398438 21850.794921875 214.64462280273438 2933.332763671875 239.23716735839844 16198.9541015625 256.26385498046875 211111.546875 256.2728576660156 5248.04638671875 268.2637023925781 10274.9609375 296.25872802734375 31245.5234375 310.275146484375 4216.7431640625 317.02685546875 2852.021728515625 322.2747802734375 11426.9990234375 339.30059814453125 20011.029296875 339.7025146484375 2957.015625 367.29583740234375 127661.1171875 423.03802490234375 3083.4853515625 424.31854248046875 5334.56689453125 442.3020324707031 8537.28515625 442.3642883300781 24124.7265625 465.98590087890625 3258.01806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8S PEPMASS=443.311646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8S SCANS=2066 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-0f89-9801200000-28de9d8b3996666130ed MS2_EXPLAINED_INTENSITY=0.8444 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.75718688964844 2927.38525390625 54.271568298339844 2937.093017578125 55.05426788330078 3861.8837890625 56.04952621459961 32834.49609375 57.00967788696289 2947.799072265625 57.06996536254883 37832.37109375 58.68256378173828 2609.122802734375 59.06045150756836 3634.654541015625 59.744529724121094 3235.031005859375 63.76713180541992 2929.200927734375 67.05433654785156 11151.2548828125 68.04947662353516 4279.81494140625 69.06991577148438 7520.666015625 71.08555603027344 23431.314453125 76.03939056396484 15439.7548828125 77.47730255126953 2834.646240234375 77.56964111328125 3264.340576171875 81.06996154785156 15247.5732421875 83.08560180664062 9668.5126953125 84.04444122314453 533392.3125 84.0807876586914 3597.8466796875 85.02850341796875 18387.30859375 85.10124969482422 11039.455078125 87.05536651611328 28012.01953125 90.6921615600586 2924.906005859375 95.08563232421875 14927.1162109375 96.04447937011719 5341.818359375 97.10135650634766 3492.46826171875 102.0550765991211 391939.25 102.05817413330078 4243.73681640625 109.10140991210938 7439.3603515625 114.05511474609375 5440.7099609375 114.05911254882812 3033.32080078125 115.42383575439453 2870.580322265625 129.80348205566406 2724.855224609375 130.050048828125 83580.1171875 133.06088256835938 2810.019287109375 135.3656768798828 2825.756591796875 141.06597900390625 5504.67919921875 148.0566864013672 5752.2236328125 148.0605926513672 204353.59375 159.07659912109375 6946.46240234375 167.68309020996094 3005.321533203125 170.0449676513672 15939.380859375 187.07144165039062 27218.498046875 205.08213806152344 20330.458984375 239.23736572265625 8721.552734375 268.26416015625 14623.970703125 296.2585144042969 30426.185546875 304.7816162109375 3369.632080078125 305.1070556640625 3115.159912109375 340.2849426269531 31914.46875 343.4034729003906 3432.547119140625 368.2797546386719 91583.3984375 380.29803466796875 5555.859375 435.5556335449219 3353.0224609375 443.3138427734375 3510.923095703125 443.3345947265625 249415.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8T PEPMASS=457.327148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8T SCANS=2277 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-0f89-9602000000-9f2fe623da2473ee6257 MS2_EXPLAINED_INTENSITY=0.9254 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.859352111816406 2658.77685546875 52.21101760864258 2919.680908203125 52.41740417480469 3247.642822265625 54.6116828918457 2390.6513671875 56.04953384399414 37502.5078125 57.069923400878906 12586.20703125 66.42347717285156 2713.385986328125 66.92265319824219 3224.093505859375 67.05426025390625 3532.296142578125 71.08555603027344 8161.63427734375 79.14202880859375 3162.4912109375 81.06986999511719 3819.2490234375 83.0855484008789 3313.803466796875 84.04442596435547 507796.21875 85.02853393554688 16275.1064453125 85.10114288330078 5973.9892578125 90.05498504638672 30643.48046875 95.08557891845703 6444.50830078125 95.67375183105469 3128.00537109375 102.05504608154297 403984.15625 102.10362243652344 2737.326416015625 103.76370239257812 3715.71728515625 118.50030517578125 2941.38916015625 121.9649887084961 3035.39013671875 126.42385864257812 2921.937744140625 130.0500946044922 9521.37890625 136.80776977539062 3317.289794921875 139.5281982421875 2915.061767578125 148.06045532226562 33046.2265625 155.08140563964844 4525.74365234375 158.92518615722656 3365.662841796875 178.62796020507812 3384.80712890625 193.90652465820312 2960.6611328125 201.08726501464844 17230.8984375 225.8083038330078 2828.186767578125 251.19406127929688 3196.910888671875 282.2804870605469 3959.190185546875 299.275634765625 2983.007568359375 310.274658203125 10287.662109375 332.56317138671875 3351.945556640625 340.2850036621094 42041.9765625 368.2796936035156 119887.78125 409.2861633300781 3381.407470703125 425.430419921875 3143.150390625 440.6610412597656 3147.2421875 457.2774353027344 6117.810546875 457.31085205078125 9133.7099609375 457.35015869140625 21054.904296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8U PEPMASS=457.327332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8U SCANS=2218 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-000t-4901000000-557004e5511296edf5ec MS2_EXPLAINED_INTENSITY=0.8535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.10911178588867 2980.19287109375 55.97684860229492 3048.784912109375 56.04954528808594 7071.650390625 57.06996154785156 10336.0478515625 62.06394958496094 2698.73291015625 65.25471496582031 2837.701416015625 71.08563995361328 6789.05078125 77.80931854248047 2497.477294921875 81.73573303222656 2563.1044921875 83.06040954589844 5001.32177734375 84.0427474975586 5959.18798828125 84.04444122314453 169404.84375 84.08081817626953 7977.6484375 85.10127258300781 3924.771240234375 86.65098571777344 2563.02099609375 95.08563232421875 5964.50927734375 102.0550537109375 62070.89453125 103.7135238647461 2643.572998046875 106.83586120605469 2825.4384765625 118.85076904296875 2713.507080078125 128.16650390625 2848.724609375 130.0500030517578 64487.81640625 131.73477172851562 3135.494140625 133.90423583984375 2600.9677734375 137.4741973876953 3108.623291015625 137.67388916015625 2952.99609375 140.11331176757812 3110.41796875 148.0572052001953 2835.169921875 148.06056213378906 288344.75 169.1702117919922 2759.894775390625 170.6684112548828 2706.203369140625 182.56016540527344 3526.997314453125 193.31744384765625 2941.91162109375 193.87921142578125 2697.991943359375 198.42721557617188 2884.677001953125 198.52435302734375 2741.51025390625 209.58143615722656 3048.327880859375 219.09756469726562 14153.0634765625 257.2677307128906 3764.073974609375 282.2793273925781 16539.0625 303.40301513671875 2494.645751953125 306.72723388671875 3247.747802734375 310.2743835449219 80108.3828125 322.8451232910156 3213.198486328125 345.8365478515625 3622.439697265625 371.6941223144531 2737.267333984375 385.7944030761719 2912.6767578125 431.582763671875 3054.17529296875 447.1869812011719 2815.0146484375 457.3101806640625 4322.275390625 457.3505859375 17792.712890625 481.7777099609375 3392.6552734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8V PEPMASS=456.343408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8V SCANS=2136 ADDUCT=[M+H]+ EXACTMASS=455.33592 FORMULA=C24H45N3O5 SPLASH=splash10-001i-9332000000-e59b6325a41c35c189b6 MS2_EXPLAINED_INTENSITY=0.9632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.95221710205078 3021.766845703125 54.5905876159668 2732.796142578125 55.05432891845703 6117.779296875 55.06389617919922 2976.61083984375 56.04954147338867 35653.68359375 56.10619354248047 2624.81689453125 56.57240295410156 2783.715576171875 57.0699462890625 28854.9609375 57.46799087524414 2806.484375 67.05428314208984 8702.583984375 69.06995391845703 5894.134765625 69.38158416748047 3300.770263671875 71.0855484008789 21998.55078125 73.83291625976562 2973.034423828125 74.06008911132812 4593.4365234375 81.06995391845703 12741.65625 81.07681274414062 3013.304931640625 82.45174407958984 2532.012451171875 83.0604248046875 338059.1875 83.08555603027344 7710.71533203125 83.54745483398438 3148.1015625 84.04443359375 587734.875 84.04777526855469 3876.92333984375 84.08084106445312 24390.7421875 85.02847290039062 18930.13671875 85.1012954711914 6152.330078125 86.5457763671875 2944.45849609375 88.07579040527344 14853.873046875 89.05978393554688 4633.39697265625 90.05503845214844 48479.38671875 92.95852661132812 3137.94140625 95.01285552978516 2934.140625 95.08562469482422 17277.33984375 98.39507293701172 2849.1494140625 101.071044921875 91119.59375 102.05509185791016 11299.607421875 102.09147644042969 9457.310546875 103.43757629394531 2817.845947265625 105.06991577148438 7586.37744140625 129.06605529785156 28946.98046875 129.10247802734375 21373.365234375 130.05001831054688 142420.921875 134.7176055908203 3214.94384765625 140.75753784179688 2873.35400390625 147.0765380859375 128924.640625 147.0803680419922 5610.89794921875 151.05198669433594 2934.79150390625 155.0816192626953 13243.322265625 165.19725036621094 2969.157470703125 172.68284606933594 2786.64892578125 179.02479553222656 2962.112548828125 186.1170654296875 3257.675537109375 200.1030731201172 32718.41796875 201.08714294433594 57713.41015625 211.26820373535156 3138.65283203125 218.11398315429688 5446.541015625 234.4490203857422 2735.716552734375 239.23727416992188 6842.5615234375 243.0520477294922 3311.830078125 256.2637634277344 374005.125 256.27294921875 6142.91162109375 294.279052734375 3424.277099609375 297.2901916503906 4277.70458984375 310.274658203125 8013.07763671875 322.2745361328125 18481.6484375 339.3011779785156 36955.19921875 367.2957458496094 250682.203125 367.3328857421875 4754.3916015625 368.30023193359375 3529.407958984375 386.6075439453125 3119.966796875 414.46624755859375 3012.747802734375 420.2699279785156 2684.7890625 442.04925537109375 2864.448486328125 456.31689453125 2777.689697265625 456.37994384765625 5353.32568359375 464.4217834472656 3177.9716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8W PEPMASS=385.306178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(2)21(27)22-17-20(25)26/h18H,3-17H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1 INCHIAUX=XTRNBQIUOIMLIW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8W SCANS=2068 ADDUCT=[M+H]+ EXACTMASS=384.29881 FORMULA=C21H40N2O4 SPLASH=splash10-001i-7900000000-acc674975ad881828c51 MS2_EXPLAINED_INTENSITY=0.9449 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.994319915771484 2864.455810546875 54.868064880371094 2747.7177734375 55.05425262451172 6399.96142578125 56.049530029296875 6792.31689453125 57.0699577331543 30516.134765625 59.89768600463867 2833.28955078125 67.0542984008789 4749.3974609375 69.0699462890625 6882.70849609375 70.90193176269531 2712.67529296875 71.08558654785156 21027.068359375 73.16510009765625 2655.726318359375 73.30789184570312 2788.781005859375 81.06990051269531 15526.1884765625 83.0604248046875 70200.453125 83.08551025390625 4338.9091796875 83.4277114868164 2849.010498046875 84.04442596435547 309602.21875 84.0794448852539 3299.840576171875 84.08087158203125 10135.2216796875 85.10127258300781 9495.61328125 95.08563232421875 21172.041015625 95.7284164428711 2892.05908203125 97.1012954711914 4448.2529296875 101.07105255126953 34709.64453125 102.05501556396484 11700.0830078125 109.101318359375 8974.3857421875 110.0714111328125 4074.328857421875 110.47611236572266 2724.376953125 129.06600952148438 121213.25 129.0692138671875 3659.9013671875 129.47999572753906 2847.161865234375 130.0500030517578 354991.9375 139.14828491210938 3158.41552734375 147.07652282714844 128377.2421875 165.76422119140625 3092.33837890625 239.23712158203125 16999.685546875 240.8022003173828 2755.754150390625 256.263671875 25098.970703125 266.03167724609375 3077.633544921875 346.46002197265625 2725.93701171875 367.29595947265625 9026.1962890625 368.27923583984375 3518.49853515625 370.983642578125 3199.645751953125 371.6623229980469 3172.77685546875 385.29217529296875 3106.78173828125 385.3063049316406 14053.15234375 385.34222412109375 5268.10498046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8X PEPMASS=465.343603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C25H44N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)28-20(2)24(31)29-22(25(32)33)17-21-18-26-19-27-21/h18-20,22H,3-17H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=IPFPDTTZGNPNGM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8X SCANS=1946 ADDUCT=[M+H]+ EXACTMASS=464.33626 FORMULA=C25H44N4O4 SPLASH=splash10-03di-2902100000-343052225ffd77257cdf MS2_EXPLAINED_INTENSITY=0.8762 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.70496368408203 45158.5546875 52.602081298828125 8000.4873046875 54.09221267700195 8152.869140625 56.049530029296875 24871.498046875 57.069950103759766 64305.6875 58.160640716552734 8670.8955078125 58.30736541748047 7728.27880859375 61.31123352050781 8800.115234375 66.56195068359375 8359.42578125 67.05432891845703 12287.6396484375 68.04953002929688 35790.875 71.08557891845703 29753.890625 74.80785369873047 9798.810546875 76.0483627319336 8480.2900390625 81.04481506347656 42856.9140625 81.06987762451172 23169.046875 81.78229522705078 8848.1796875 82.05268859863281 17140.732421875 83.06044006347656 604767.875 83.08545684814453 9493.4560546875 85.1011734008789 18671.421875 89.05967712402344 9327.716796875 93.04293060302734 12427.2119140625 93.04480743408203 371666.96875 93.04674530029297 13708.5537109375 95.06047058105469 245770.84375 95.70999145507812 10131.3291015625 103.347412109375 8520.2998046875 110.04061889648438 9452.583984375 110.0712890625 5205325.0 110.07624816894531 15907.259765625 110.07767486572266 12990.8720703125 111.05540466308594 26794.9140625 119.29046630859375 9332.4345703125 119.83763885498047 9303.2548828125 121.03984832763672 12333.17578125 121.2621841430664 8118.53759765625 126.60445404052734 8900.185546875 128.76629638671875 9422.6064453125 136.08702087402344 52021.36328125 143.99481201171875 7925.38330078125 150.37118530273438 8379.455078125 156.07257080078125 11683.1923828125 156.076904296875 669648.125 164.08229064941406 10518.1708984375 166.0612030029297 11583.7724609375 167.47036743164062 8703.927734375 181.10861206054688 45983.75 185.0189971923828 8503.11328125 192.07662963867188 11808.0732421875 194.5898895263672 9043.3720703125 209.10337829589844 64935.82421875 211.4036102294922 8294.2578125 227.1141357421875 173916.8125 285.6458740234375 9920.9599609375 332.3066101074219 24052.435546875 348.28729248046875 18987.927734375 348.30126953125 546163.625 348.3155517578125 13344.0771484375 376.2961730957031 783630.9375 394.30657958984375 34563.2734375 408.8344421386719 11715.0361328125 411.7943420410156 8188.9306640625 447.33331298828125 80769.5 465.3438415527344 983663.75 489.58148193359375 10071.2763671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8Y PEPMASS=441.368603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8Y SCANS=3231 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-000i-9102000000-05bd77f88964dfc8b881 MS2_EXPLAINED_INTENSITY=0.9543 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.52668380737305 5958.0927734375 55.05430603027344 8032.455078125 56.18292999267578 7057.8251953125 57.06993103027344 42869.6796875 67.05435943603516 10932.212890625 67.79254913330078 7946.30908203125 69.0699234008789 145696.546875 71.0855941772461 19153.138671875 71.88419342041016 6124.5625 74.09562683105469 6539.087890625 76.2683334350586 7229.220703125 85.10120391845703 12628.7412109375 86.0964584350586 1847092.25 95.08563232421875 18169.166015625 100.98051452636719 6547.29541015625 112.79523468017578 6516.89111328125 132.10206604003906 243706.640625 148.6547393798828 6301.8359375 156.98489379882812 7434.55615234375 157.13365173339844 21945.2109375 203.13925170898438 29247.76953125 207.79348754882812 6753.13525390625 212.37850952148438 6327.52099609375 212.77674865722656 7002.85888671875 215.35606384277344 6958.8369140625 222.55039978027344 7903.63671875 242.71949768066406 8447.74609375 252.1966552734375 7105.86865234375 276.8154296875 6572.89013671875 282.279296875 41730.55078125 310.2743225097656 230894.546875 310.28594970703125 8557.0224609375 324.326416015625 236301.9375 352.32135009765625 106953.8984375 364.90423583984375 7848.943359375 379.0893859863281 6954.04443359375 400.559814453125 6070.70068359375 465.3857116699219 6732.49609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW8Z PEPMASS=456.379673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(29)27-21(2)24(30)28-22(25(31)32)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=OZABHMXKDVPIMP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW8Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW8Z SCANS=1841 ADDUCT=[M+H]+ EXACTMASS=455.37231 FORMULA=C25H49N3O4 SPLASH=splash10-003r-9702200000-356ff955303452fa95a0 MS2_EXPLAINED_INTENSITY=0.8592 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.70899200439453 34123.26953125 52.032711029052734 4782.16552734375 52.555606842041016 5281.0419921875 55.0543098449707 10301.79296875 56.049564361572266 49551.71484375 56.630767822265625 5146.07177734375 57.06998062133789 48597.45703125 57.43105697631836 5320.14208984375 59.23295593261719 5573.99365234375 60.083763122558594 5998.03515625 60.59528350830078 5554.08056640625 64.37223815917969 4838.1845703125 67.05429077148438 41374.42578125 69.0699462890625 17659.654296875 69.08387756347656 5841.17822265625 70.06517791748047 16144.8056640625 71.08561706542969 24582.59375 81.0699462890625 20459.71484375 83.08565521240234 7850.23046875 84.07736206054688 8263.8486328125 84.07775115966797 8348.6640625 84.08080291748047 2357564.0 84.08390808105469 7918.2880859375 85.06494903564453 7392.0234375 85.10124969482422 14238.5859375 89.91504669189453 5341.09375 94.0652084350586 8326.4453125 94.94941711425781 5233.54443359375 95.08560180664062 19834.962890625 101.10740661621094 43508.1171875 101.35218811035156 5488.64990234375 102.30309295654297 5894.0615234375 109.10138702392578 7882.64306640625 111.0918197631836 32393.359375 112.0758056640625 24876.912109375 118.4635238647461 5086.06201171875 129.10240173339844 1895712.875 130.08644104003906 95192.953125 138.0917205810547 5406.494140625 147.1129913330078 121099.46875 152.54359436035156 5559.84375 155.1180877685547 15717.46484375 176.88897705078125 5892.7431640625 183.11227416992188 5885.689453125 201.0145263671875 5604.73095703125 201.12351989746094 14373.0673828125 218.1503143310547 42664.07421875 238.25289916992188 7384.748046875 284.7137451171875 6009.51708984375 322.3109436035156 13381.4267578125 349.30841064453125 5788.85107421875 349.3218078613281 116316.9765625 355.1223449707031 6138.2734375 367.31048583984375 8193.927734375 367.3322448730469 538264.5625 385.3423156738281 51073.8984375 438.3692932128906 30897.837890625 439.3530578613281 19385.216796875 450.4587707519531 5844.12109375 456.3799133300781 778875.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW90 PEPMASS=475.35282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW90 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW90 SCANS=3109 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00di-1901000000-71a444d5af293d389f4b MS2_EXPLAINED_INTENSITY=0.9029 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.67593002319336 2760.37939453125 57.06992721557617 9461.5087890625 58.035221099853516 2862.7744140625 58.64491271972656 3064.4521484375 62.46504592895508 3615.009765625 63.544654846191406 3135.77099609375 65.0674819946289 2812.677001953125 65.20315551757812 3067.86328125 67.62545013427734 3056.828857421875 68.04346466064453 2628.861572265625 68.120849609375 2615.645263671875 68.76661682128906 3066.969482421875 71.08555603027344 3770.1259765625 82.41568756103516 3936.98095703125 83.10249328613281 3292.74072265625 83.6798324584961 2839.160400390625 86.09650421142578 4727.7509765625 89.73204040527344 3057.0419921875 89.79801940917969 2973.0927734375 90.05496215820312 5359.60693359375 91.05426788330078 41316.75390625 92.0576171875 13394.0078125 93.0699462890625 20231.330078125 95.08555603027344 7123.8046875 95.09224700927734 3015.697021484375 96.04451751708984 6356.21240234375 96.64682006835938 3039.35107421875 103.05435180664062 64739.29296875 107.87246704101562 2780.58251953125 118.3807373046875 2868.45263671875 120.08088684082031 1173741.375 120.08586883544922 5977.93603515625 120.08647155761719 3217.89208984375 121.08440399169922 4177.28076171875 126.64710235595703 2932.7431640625 133.95770263671875 2903.20361328125 138.05511474609375 19052.90625 139.05841064453125 5601.462890625 156.2100830078125 3154.891845703125 161.4949188232422 2779.933349609375 163.67825317382812 3051.046875 164.2443084716797 3163.404296875 166.0863800048828 16504.40625 168.0658721923828 3135.86572265625 169.68104553222656 3338.98828125 192.5594940185547 2739.5634765625 208.53890991210938 2857.15771484375 219.8535919189453 2693.039794921875 237.1156768798828 2950.628173828125 237.12371826171875 8105.49560546875 307.5422058105469 2895.246337890625 310.2747802734375 7983.171875 339.9282531738281 2968.2138671875 346.8955078125 3375.15087890625 358.3106689453125 79617.640625 386.3057556152344 58007.0859375 415.1986389160156 3084.167724609375 417.4483642578125 3837.421875 423.3564453125 2927.189697265625 435.6374206542969 3176.922119140625 455.7582702636719 3311.771484375 461.4510498046875 2675.459716796875 475.35107421875 32571.75 503.1510009765625 2998.729736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW91 PEPMASS=475.352883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW91 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW91 SCANS=3047 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00xr-1901000000-bbaa1531c93070add032 MS2_EXPLAINED_INTENSITY=0.9107 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069915771484375 10068.47265625 58.79110336303711 3044.791748046875 61.13615798950195 3238.072998046875 67.05429077148438 4262.62939453125 67.41680145263672 3457.34228515625 69.0335693359375 2905.441162109375 69.17341613769531 2775.40380859375 70.01403045654297 2850.457275390625 71.08558654785156 3821.285400390625 71.72489929199219 2644.60009765625 74.06004333496094 3450.879150390625 75.2552490234375 2801.337646484375 79.72211456298828 2990.3896484375 83.08553314208984 3549.14794921875 85.10126495361328 3958.90966796875 86.0964126586914 3795.86669921875 91.05425262451172 46456.71484375 92.05766296386719 9331.380859375 93.0698471069336 7670.13427734375 95.04917907714844 5078.9296875 95.08560943603516 3447.435546875 96.04443359375 5257.2138671875 103.05431365966797 25142.4609375 105.75798034667969 3270.399169921875 107.04916381835938 4493.4814453125 109.65612030029297 2860.48779296875 117.80140686035156 2855.76953125 120.08091735839844 403786.25 122.04361724853516 2869.67333984375 122.24014282226562 2920.255615234375 131.04934692382812 9083.70703125 138.05514526367188 17350.443359375 139.05845642089844 9160.9951171875 144.0807647705078 3319.160400390625 145.57485961914062 2671.94384765625 146.0966033935547 3895.8974609375 149.0598907470703 4287.22314453125 152.02975463867188 3063.01318359375 153.6592559814453 2746.268310546875 156.16647338867188 3167.319580078125 165.06979370117188 3027.115966796875 166.0863800048828 293632.65625 166.09107971191406 7531.2138671875 167.09033203125 2607.360107421875 168.0657958984375 3077.3212890625 191.1181182861328 7222.9794921875 209.02719116210938 3075.33203125 224.9345703125 3960.21826171875 237.12367248535156 12102.03515625 282.27923583984375 27382.98828125 302.75677490234375 2880.518798828125 306.0636901855469 3352.1318359375 310.2743225097656 115656.7578125 351.33685302734375 3119.869873046875 354.17669677734375 3419.927978515625 365.3389892578125 2553.73486328125 423.59722900390625 3021.6083984375 445.6904296875 3421.475830078125 475.35174560546875 20705.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW92 PEPMASS=425.337459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW92 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW92 SCANS=2681 ADDUCT=[M+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-00di-9002000000-5568d116e8008c6f7065 MS2_EXPLAINED_INTENSITY=0.9506 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.822811126708984 3184.429443359375 57.06991195678711 16689.01953125 67.05424499511719 3760.030517578125 68.0495834350586 7966.6357421875 69.06990814208984 4757.60986328125 70.06153106689453 4563.95947265625 70.06187438964844 3328.52294921875 70.06513214111328 1631082.75 70.06800079345703 5263.1845703125 70.06925201416016 3294.119873046875 71.0855712890625 8064.4052734375 71.85833740234375 3122.081298828125 72.08085632324219 16360.154296875 74.71404266357422 3276.3173828125 78.240234375 3206.488525390625 81.49983978271484 2871.8974609375 81.8716812133789 2947.909912109375 82.53285217285156 3363.34326171875 83.08551025390625 4580.9384765625 90.9766616821289 3772.22216796875 95.0855712890625 4427.20556640625 95.54676818847656 3129.2509765625 99.28313446044922 2981.867919921875 103.82681274414062 3059.64990234375 105.0699462890625 7893.08447265625 107.8899917602539 2884.76220703125 109.5475845336914 2737.228759765625 127.1985092163086 3539.84326171875 131.96832275390625 3360.088134765625 132.08074951171875 7793.53271484375 141.10226440429688 4762.1669921875 148.33001708984375 3194.781494140625 159.0917205810547 32309.56640625 162.46311950683594 2851.073486328125 166.1190948486328 4228.49609375 169.0760955810547 5251.9248046875 169.09725952148438 5021.88623046875 170.0601806640625 8517.4267578125 180.15435791015625 2838.693603515625 187.08688354492188 8199.2109375 187.10781860351562 47307.953125 259.1112976074219 3179.713134765625 288.9220886230469 5215.17919921875 304.8348388671875 3248.802978515625 308.2950744628906 291586.78125 308.3073425292969 3929.72900390625 309.29766845703125 3078.390869140625 316.2962341308594 2780.210205078125 333.14599609375 3020.003173828125 336.28997802734375 177000.03125 343.4624328613281 3133.54833984375 397.32177734375 5828.53125 425.2149658203125 4980.7890625 425.3380432128906 17661.716796875 428.3491516113281 2963.453125 445.4891052246094 2993.18505859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW93 PEPMASS=442.363994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW93 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW93 SCANS=1636 ADDUCT=[M+NH3+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-003r-9602200000-89488f0bfe2ece5ce25c MS2_EXPLAINED_INTENSITY=0.8656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427169799805 12724.8046875 55.682369232177734 3908.81982421875 55.751861572265625 4288.7158203125 56.049530029296875 37429.97265625 57.06995391845703 46694.734375 67.05427551269531 45220.4921875 68.82759857177734 4083.734130859375 69.06996154785156 22686.302734375 70.06519317626953 11029.39453125 71.08565521240234 31530.44140625 75.74600982666016 4973.8486328125 81.06993865966797 14138.515625 84.0777359008789 6467.3115234375 84.08079528808594 1736107.375 84.08372497558594 7741.1142578125 84.08480834960938 5566.3466796875 85.06486511230469 7081.26708984375 85.10130310058594 9556.4638671875 89.00616455078125 4211.8115234375 94.06514739990234 4673.32177734375 94.65763092041016 4052.08154296875 95.04920959472656 5802.9541015625 95.05120849609375 4316.0908203125 95.08560180664062 18942.12109375 96.0807876586914 4953.73388671875 101.1073989868164 38564.01953125 101.85859680175781 4154.009765625 110.09656524658203 4671.57275390625 111.09175109863281 27001.994140625 112.0758285522461 20941.69140625 129.09617614746094 5703.19140625 129.096923828125 6539.19970703125 129.10238647460938 1372597.125 129.1105194091797 5074.25537109375 138.7564239501953 4150.93798828125 148.71835327148438 4299.001953125 157.48110961914062 3937.465087890625 161.26744079589844 4112.26171875 163.81227111816406 4255.67724609375 170.0813751220703 8413.28125 172.38296508789062 3877.50439453125 177.25473022460938 4378.45361328125 184.0393524169922 4627.01513671875 187.107666015625 25102.943359375 204.134521484375 45440.78125 206.50653076171875 4079.307861328125 212.64346313476562 4249.548828125 322.3106994628906 16012.2373046875 332.0688171386719 4615.6669921875 349.3215637207031 81756.5703125 367.32012939453125 4520.5791015625 367.3321228027344 378555.875 424.35394287109375 33196.99609375 425.33795166015625 12642.4189453125 442.3013916015625 6028.61279296875 442.3642272949219 520170.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW94 PEPMASS=415.316848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)23-18(2)21(27)24-19(17-25)22(28)29/h18-19,25H,3-17H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=ZJBMCAILIWAVKK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW94 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW94 SCANS=2222 ADDUCT=[M+H]+ EXACTMASS=414.30937 FORMULA=C22H42N2O5 SPLASH=splash10-00di-9003000000-b0c47f53e7b154818393 MS2_EXPLAINED_INTENSITY=0.954 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.55626678466797 3225.990966796875 56.04956817626953 62783.7890625 57.033546447753906 11349.10546875 57.06996536254883 37969.18359375 60.044490814208984 4922.19921875 61.634727478027344 2678.5615234375 61.79265213012695 2699.372314453125 63.00132751464844 2853.771728515625 67.05435180664062 6365.20361328125 69.0699691772461 3931.58642578125 70.92973327636719 2520.5390625 71.08560943603516 13062.7529296875 74.06010437011719 570650.125 75.04401397705078 6849.01513671875 75.43994140625 2836.557373046875 76.03934478759766 3625.54248046875 81.06995391845703 6873.9375 83.08563995361328 5012.8779296875 84.0445327758789 13906.755859375 85.10120391845703 8181.47509765625 92.71746063232422 2512.11279296875 95.08563995361328 13324.9345703125 102.05510711669922 6874.90625 107.3237533569336 2565.475830078125 109.10140991210938 6384.31982421875 119.6344223022461 3000.3955078125 120.06563568115234 8652.31640625 124.07259368896484 3258.248779296875 130.05010986328125 4604.03955078125 159.07652282714844 21137.013671875 177.08712768554688 8833.9169921875 189.16152954101562 3205.09228515625 210.42449951171875 2771.4541015625 210.98928833007812 3216.58984375 289.8226623535156 2764.22412109375 296.2586669921875 6675.5390625 310.27490234375 7017.052734375 312.2901611328125 113597.2890625 312.3004455566406 3279.216552734375 312.9714660644531 2684.70361328125 322.27459716796875 14566.5634765625 340.2850341796875 102117.046875 397.3066711425781 48508.78125 408.90802001953125 3104.454833984375 415.2823791503906 14830.544921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW95 PEPMASS=429.332368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW95 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW95 SCANS=2399 ADDUCT=[M+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9102000000-f9b65ff599c1839c8563 MS2_EXPLAINED_INTENSITY=0.9445 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.430118560791016 2925.795654296875 55.0543327331543 3039.06298828125 56.04954528808594 68795.46875 57.033592224121094 13592.8505859375 57.0699462890625 26654.373046875 58.065216064453125 8635.0732421875 58.1876106262207 2993.446044921875 59.59269332885742 2862.056396484375 59.824440002441406 2597.784912109375 67.05429077148438 10509.5361328125 68.8245849609375 2943.173095703125 69.06993865966797 5250.59033203125 69.1808090209961 2910.984619140625 70.02881622314453 3066.258056640625 70.06517791748047 9551.705078125 71.03533172607422 2880.8583984375 71.08560943603516 18574.62890625 74.06009674072266 595591.0625 74.06240844726562 5008.201171875 74.0628433227539 3298.150390625 75.04412078857422 6170.84130859375 76.5581283569336 2720.76806640625 79.40645599365234 2845.72900390625 81.06993103027344 6509.7587890625 82.06517028808594 4374.4892578125 83.08551788330078 3161.51171875 84.04434967041016 6312.17822265625 84.080810546875 3619.78759765625 85.10118103027344 6172.328125 90.05501556396484 19187.890625 93.8104019165039 2917.920654296875 95.08562469482422 13490.357421875 98.63967895507812 2875.541259765625 102.05513000488281 7382.16845703125 102.20687103271484 2725.843017578125 109.1011962890625 3484.292724609375 110.06034851074219 3229.607177734375 112.18770599365234 3300.926513671875 119.42171478271484 2740.6376953125 120.06568908691406 31264.015625 127.08672332763672 3000.62451171875 130.04998779296875 9652.548828125 141.84768676757812 3454.730712890625 145.09754943847656 3240.08642578125 167.43902587890625 2958.860595703125 173.09231567382812 21388.779296875 191.1029052734375 14768.0458984375 211.21653747558594 2971.276611328125 259.88580322265625 3036.72119140625 282.27972412109375 8198.1630859375 294.2795715332031 5218.23486328125 296.2589416503906 7055.72412109375 310.274658203125 15381.4130859375 312.29010009765625 140227.3125 322.27423095703125 9026.5615234375 340.28497314453125 117927.2578125 341.28851318359375 3927.5283203125 411.322265625 45425.95703125 429.299560546875 3097.72216796875 429.31884765625 10272.498046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW96 PEPMASS=411.321804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW96 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW96 SCANS=2527 ADDUCT=[M-H2O+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9002000000-90e6631e55e869c16a49 MS2_EXPLAINED_INTENSITY=0.9229 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 15005.4072265625 58.30311965942383 2996.11474609375 61.046112060546875 2759.9638671875 61.39704132080078 3262.0 61.81610870361328 3058.638427734375 62.55522537231445 2913.04052734375 64.35289001464844 2992.1875 65.97400665283203 3106.60302734375 66.26842498779297 2967.33740234375 68.04951477050781 3909.29150390625 70.0601577758789 2935.0341796875 70.06285858154297 13375.099609375 70.06517028808594 1458797.875 76.27522277832031 3861.0634765625 81.06986236572266 7803.14404296875 83.02974700927734 3032.832275390625 83.39755249023438 3629.991455078125 84.08088684082031 3246.330810546875 85.10134887695312 4244.15380859375 85.88040924072266 3478.90771484375 94.23980712890625 3041.387939453125 95.08555603027344 4975.419921875 98.09461212158203 3243.066162109375 98.09651184082031 13101.1533203125 101.12078857421875 2984.4716796875 101.90972900390625 3308.17041015625 102.04331970214844 3038.90625 103.29035949707031 3437.669189453125 110.07141876220703 6723.3203125 130.13754272460938 3241.078125 133.2813720703125 3258.268798828125 142.7298126220703 3218.59716796875 164.2496337890625 3944.80224609375 164.7385711669922 3933.37255859375 169.40194702148438 3706.720947265625 173.09228515625 53544.625 190.8345947265625 3123.11669921875 236.27105712890625 3394.788330078125 280.8123474121094 3463.83349609375 287.39141845703125 2974.751953125 288.59857177734375 2986.9267578125 308.29510498046875 227874.34375 318.8958435058594 2887.0478515625 336.2770690917969 5018.64501953125 336.2899475097656 121784.1171875 355.31689453125 3374.06884765625 361.4028015136719 3388.616455078125 411.321533203125 14590.8671875 411.3618469238281 21456.3671875 424.7975769042969 3754.384765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW97 PEPMASS=514.364075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C30H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(34)32-23(2)29(35)33-27(30(36)37)21-24-22-31-26-19-17-16-18-25(24)26/h16-19,22-23,27,31H,3-15,20-21H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t23-,27-/m0/s1 INCHIAUX=QQOWMKCNBJOCJX-HOFKKMOUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW97 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW97 SCANS=2843 ADDUCT=[M+H]+ EXACTMASS=513.35666 FORMULA=C30H47N3O4 SPLASH=splash10-0a4i-1901000000-f1743c701d11464b7abf MS2_EXPLAINED_INTENSITY=0.8895 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.07000732421875 6532.3447265625 60.61957550048828 3062.141845703125 63.265167236328125 2828.099365234375 63.519691467285156 3133.665283203125 65.22200775146484 2587.64697265625 65.40026092529297 2730.6142578125 66.39647674560547 3057.943115234375 66.7087173461914 2609.64990234375 68.81758880615234 2666.564208984375 71.08555603027344 3267.76806640625 73.02845001220703 3637.6982421875 77.20471954345703 2782.63134765625 78.85523223876953 2734.272705078125 84.08090209960938 5108.48046875 85.1012954711914 3017.158935546875 85.8267593383789 2850.848876953125 86.36557006835938 3166.45068359375 87.0440902709961 3201.233154296875 89.05980682373047 9845.33984375 91.40137481689453 3181.34765625 102.28104400634766 3271.865966796875 105.0699462890625 19169.45703125 113.95732879638672 3052.943359375 115.05436706542969 5253.9365234375 117.05742645263672 3268.57275390625 118.06523132324219 4365.16845703125 121.06500244140625 3245.417724609375 126.14360046386719 2900.177978515625 129.1024932861328 3662.910888671875 130.06527709960938 32980.78125 132.0809326171875 63385.84375 133.08604431152344 4058.8818359375 142.06533813476562 14719.4423828125 144.0810546875 11075.5673828125 146.06024169921875 9250.03515625 159.08737182617188 4898.59375 159.0881805419922 2340.896240234375 159.09181213378906 194454.578125 160.07577514648438 7575.1845703125 169.07611083984375 8654.8408203125 170.06027221679688 17039.578125 185.70004272460938 3257.77734375 187.0867156982422 25208.15625 188.07081604003906 14226.6455078125 235.92808532714844 2915.601318359375 240.8335418701172 2643.339599609375 259.10791015625 2993.956787109375 262.9083251953125 2898.671875 281.90423583984375 2883.674560546875 315.3545227050781 2946.963134765625 358.26275634765625 2772.85888671875 363.27716064453125 3563.1083984375 379.3114929199219 4558.50732421875 397.32159423828125 63219.50390625 402.017578125 3096.32958984375 425.3167724609375 39330.640625 514.3335571289062 5210.5400390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW98 PEPMASS=491.348053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW98 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW98 SCANS=2814 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-00di-1900000000-d378fcf8a857f17cef9f MS2_EXPLAINED_INTENSITY=0.9092 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.25580978393555 2737.54541015625 55.25852584838867 2706.239990234375 57.06991195678711 4990.85205078125 57.50082778930664 3017.8369140625 57.886329650878906 2737.93408203125 58.26942825317383 2914.33447265625 60.044464111328125 21323.79296875 61.842918395996094 2616.943603515625 63.91618347167969 2966.823486328125 70.06517791748047 5149.20263671875 73.02837371826172 5121.09619140625 79.73529052734375 3132.5107421875 82.03804779052734 2760.346435546875 82.247802734375 2626.636474609375 86.24321746826172 2938.647216796875 87.04417419433594 3818.244140625 89.05976104736328 11913.3603515625 89.79422760009766 2663.247314453125 91.0543441772461 11468.2861328125 93.0699691772461 14879.775390625 103.05432891845703 29338.380859375 105.01815795898438 2627.66357421875 105.07000732421875 46211.71875 106.04991149902344 7538.22509765625 110.07144927978516 5545.5947265625 111.38542938232422 2716.84375 120.0809326171875 465652.15625 121.0649185180664 9703.625 133.08615112304688 9654.544921875 135.73428344726562 2723.077880859375 151.3877716064453 3197.247802734375 166.08636474609375 15403.1064453125 178.20191955566406 2857.38916015625 196.6827392578125 2823.682861328125 206.23989868164062 3018.291259765625 212.7925567626953 3199.592529296875 214.55775451660156 2952.366943359375 221.13784790039062 3768.8271484375 235.10780334472656 10165.6142578125 249.01824951171875 2811.983642578125 252.01986694335938 3034.416748046875 259.3292236328125 3048.600830078125 295.9044494628906 2694.13330078125 314.16485595703125 3195.43408203125 357.5191955566406 2970.54248046875 358.31072998046875 22895.482421875 386.3056945800781 13722.9599609375 419.6212158203125 2978.936767578125 473.3375549316406 21904.091796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW99 PEPMASS=491.348022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW99 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW99 SCANS=2364 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-000i-2900000000-ae77f804a1a9d74618a2 MS2_EXPLAINED_INTENSITY=0.936 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05431365966797 2930.74755859375 56.03337097167969 2776.010009765625 57.0699348449707 8797.7587890625 59.31188201904297 2918.550048828125 61.33644104003906 2840.2041015625 65.03865051269531 3637.697998046875 69.06991577148438 5009.76220703125 70.065185546875 107174.1328125 71.0855712890625 8127.1142578125 79.06547546386719 3248.98876953125 81.0699234008789 4454.54345703125 83.6729736328125 2719.1318359375 84.04456329345703 4739.447265625 85.1012954711914 2994.865234375 89.05974578857422 10489.3447265625 90.05500793457031 9797.998046875 91.05236053466797 5752.38671875 91.05430603027344 290876.03125 91.05584716796875 2772.424560546875 92.34656524658203 3006.0654296875 95.04920959472656 6509.7109375 95.08563995361328 5746.24365234375 104.09688568115234 3085.458740234375 105.06999206542969 36247.29296875 107.04925537109375 7277.02734375 108.2522964477539 3092.387939453125 109.06495666503906 7045.48681640625 110.07134246826172 11168.646484375 115.51879119873047 3099.067138671875 118.06536865234375 13786.025390625 119.04932403564453 192986.78125 121.06493377685547 9554.2177734375 126.85150909423828 2773.070556640625 127.24684143066406 3345.868896484375 133.08616638183594 3868.468994140625 136.06907653808594 4239.5234375 136.06988525390625 3238.458251953125 136.07582092285156 1187035.625 136.0815887451172 6122.92138671875 136.08251953125 3870.232421875 137.07908630371094 4959.4794921875 148.0606689453125 4652.53076171875 156.0769500732422 5568.22412109375 186.1391143798828 2894.1767578125 200.56227111816406 4167.7470703125 206.00982666015625 2884.1083984375 207.11306762695312 2962.544189453125 212.2022247314453 2802.212158203125 220.77696228027344 3600.246337890625 236.09181213378906 3077.77197265625 253.11846923828125 11851.58203125 263.7303161621094 2937.6123046875 308.2955017089844 4300.3564453125 336.2903137207031 7411.48486328125 350.0786437988281 2866.29296875 374.3056335449219 138691.359375 395.8169860839844 3786.982421875 402.300537109375 60968.765625 477.14532470703125 3523.791748046875 491.2397155761719 4645.17822265625 491.35931396484375 47889.43359375 493.47802734375 3502.767822265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9A PEPMASS=491.348022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9A SCANS=2738 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-02mi-4900000000-506c97843430a5f799a2 MS2_EXPLAINED_INTENSITY=0.9233 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.50502395629883 2909.139404296875 55.26012420654297 3413.1904296875 57.069908142089844 16200.7275390625 57.55657958984375 2701.00537109375 58.719329833984375 3761.578857421875 60.04299545288086 3991.449951171875 60.043277740478516 4922.09912109375 60.044471740722656 267307.0625 60.04583740234375 4402.041015625 62.40516662597656 3450.452392578125 63.05544662475586 2683.017822265625 70.06521606445312 4598.28955078125 71.08556365966797 7372.791015625 71.27812194824219 3310.390625 76.34361267089844 2688.183349609375 77.77681732177734 2638.664794921875 78.04061126708984 3188.10498046875 80.8651351928711 3077.248779296875 81.0699234008789 6790.1298828125 84.87958526611328 2716.158203125 87.66694641113281 2981.554931640625 89.0597915649414 19042.333984375 91.0543212890625 7426.58837890625 91.80390167236328 2840.37548828125 92.26278686523438 2859.848876953125 93.0699462890625 11650.150390625 95.0856704711914 5141.892578125 103.05435943603516 24228.712890625 104.67977905273438 3171.703125 105.06999206542969 43595.234375 105.90567779541016 2861.1572265625 105.96847534179688 2689.896240234375 106.07344818115234 4274.5048828125 106.17536163330078 2944.775146484375 107.04936981201172 6735.09814453125 108.28608703613281 3358.651123046875 109.63505554199219 2910.30126953125 110.07142639160156 3916.08740234375 115.001953125 3248.223388671875 119.08572387695312 3358.9619140625 120.08096313476562 405974.15625 121.06507110595703 11544.95703125 131.04933166503906 8425.1044921875 132.08106994628906 6036.69091796875 133.0861358642578 11179.9833984375 144.08096313476562 11656.947265625 149.06008911132812 6043.2392578125 166.08642578125 229171.671875 166.09112548828125 6605.8173828125 167.5652618408203 2504.167724609375 177.11224365234375 4828.509765625 189.10244750976562 6380.91162109375 195.3549346923828 2917.2890625 203.77728271484375 2727.11083984375 207.1128692626953 7501.1416015625 223.0264434814453 2938.744384765625 235.10775756835938 2649.93994140625 253.1186065673828 7875.35498046875 272.8769836425781 2892.155517578125 287.97607421875 3020.595947265625 298.27459716796875 13839.537109375 308.2592468261719 3490.953125 326.2691955566406 37274.3359375 358.3121032714844 5394.69775390625 363.16046142578125 3208.39453125 436.634521484375 2629.277099609375 437.0343322753906 2996.947509765625 437.0554504394531 3276.623046875 473.33758544921875 24862.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9B PEPMASS=491.348206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9B SCANS=2407 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-000i-2901000000-a91fe42a5b539a2dd3ab MS2_EXPLAINED_INTENSITY=0.8867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 3805.7626953125 58.42557144165039 2856.22509765625 61.102176666259766 2866.77001953125 63.15445327758789 2669.207763671875 66.35640716552734 3056.019775390625 67.05435943603516 3456.4990234375 70.06521606445312 50043.375 73.20608520507812 2851.955810546875 77.67725372314453 2615.933349609375 79.77235412597656 2590.528076171875 81.0701904296875 3453.8173828125 87.04423522949219 3202.35498046875 89.05982971191406 12895.46875 91.05257415771484 6299.68994140625 91.0542984008789 62584.375 93.04489135742188 2923.11669921875 95.04928588867188 7816.2578125 95.08573913574219 3422.97607421875 103.05448913574219 5199.73388671875 105.06999969482422 46732.45703125 106.07344818115234 3909.67919921875 109.85188293457031 2886.128662109375 110.07147979736328 12094.1533203125 114.39411926269531 3100.103271484375 119.04933166503906 51214.72265625 121.06497192382812 9979.2431640625 123.04425811767578 26163.982421875 133.0860595703125 4244.328125 134.56594848632812 3482.958740234375 136.0758819580078 278730.40625 136.0794677734375 5716.01318359375 147.04440307617188 7907.25439453125 165.0548095703125 51111.859375 177.11236572265625 4720.869140625 182.0813751220703 134745.625 193.3347930908203 2845.906005859375 207.1133270263672 4067.631591796875 226.44845581054688 2936.289794921875 253.11863708496094 5157.45751953125 255.3521728515625 2740.22119140625 259.83380126953125 2861.13037109375 271.0021057128906 2863.96533203125 282.27984619140625 10651.9619140625 307.8761291503906 3201.526123046875 308.2954406738281 5978.61572265625 310.2745361328125 52084.73046875 332.6997985839844 2883.10400390625 336.2898864746094 5451.67919921875 358.42315673828125 2940.129150390625 363.7117919921875 2687.56494140625 374.3060302734375 14872.7783203125 402.30108642578125 6846.599609375 437.2675476074219 3520.427734375 459.1217346191406 3414.6650390625 467.0537414550781 2893.450439453125 491.30963134765625 3681.875244140625 491.3599853515625 27472.52734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9C PEPMASS=427.352887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9C SCANS=3042 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-000i-9001000000-240b31e8116af727d4e1 MS2_EXPLAINED_INTENSITY=0.9407 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.22544479370117 4738.54833984375 51.54962158203125 4991.22705078125 52.950645446777344 4115.59814453125 53.492679595947266 4577.25 54.613346099853516 4475.0126953125 54.89247131347656 4117.0009765625 55.05428695678711 17944.322265625 57.05738067626953 6855.66650390625 57.069908142089844 33761.46484375 61.12464141845703 3930.599853515625 64.22752380371094 4197.7978515625 66.88290405273438 4116.63232421875 67.0542984008789 12384.521484375 69.0699234008789 153376.328125 71.08554077148438 21157.75 72.08081817626953 217350.015625 76.03934478759766 5423.015625 81.06990814208984 14160.1328125 83.0855941772461 6537.1904296875 85.10115814208984 12712.2275390625 86.07564544677734 5034.06005859375 86.0929946899414 6307.53662109375 86.09335327148438 7405.47265625 86.096435546875 1756660.25 86.11795043945312 4916.09423828125 87.04402160644531 5026.1162109375 95.08563995361328 10308.892578125 105.73915100097656 5009.4072265625 109.10128021240234 5348.1865234375 116.188720703125 4517.1376953125 120.48674774169922 4846.19140625 120.52529907226562 4433.5654296875 123.11702728271484 4837.5078125 128.16607666015625 5046.95068359375 131.35617065429688 4948.7001953125 132.1020050048828 16801.626953125 137.67481994628906 4378.55419921875 176.0378875732422 4567.4521484375 176.66421508789062 5157.587890625 176.80296325683594 4294.88916015625 189.12350463867188 12968.0517578125 190.8269500732422 4622.2666015625 193.87338256835938 4063.95361328125 198.2594757080078 4522.37548828125 203.12777709960938 10983.3720703125 206.6269989013672 5265.63916015625 209.1693878173828 4962.48486328125 218.78981018066406 4644.0087890625 220.7685089111328 4995.46875 225.46180725097656 5037.75537109375 255.08035278320312 4977.50390625 256.2634582519531 4598.0458984375 263.17926025390625 5367.197265625 296.25823974609375 7855.9189453125 310.2745361328125 5960.4443359375 310.31072998046875 19900.41796875 324.32635498046875 229801.1875 338.3058776855469 25891.322265625 348.83251953125 4831.78173828125 352.3213195800781 128039.6015625 367.0611877441406 5726.9072265625 377.59271240234375 5376.06982421875 416.6684265136719 4968.99853515625 430.285888671875 4611.71923828125 447.55999755859375 4982.89892578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9D PEPMASS=427.352991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9D SCANS=2941 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-0019-9411000000-6bea534dbf78f053709c MS2_EXPLAINED_INTENSITY=0.9446 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 34050.125 57.069950103759766 96140.5546875 60.082061767578125 6302.89306640625 67.0542984008789 18631.388671875 68.188232421875 7166.64013671875 69.0699462890625 60022.046875 69.22318267822266 6714.5390625 71.08560943603516 61143.96875 71.289306640625 6604.07373046875 72.07948303222656 7407.56884765625 72.0808334350586 346978.09375 72.17304229736328 7116.98046875 75.0553207397461 17913.77734375 81.06990051269531 34768.3828125 83.06336975097656 6559.76904296875 83.0855712890625 23335.728515625 85.10124969482422 36494.765625 86.09648895263672 984538.3125 90.05276489257812 6239.20654296875 95.08564758300781 66283.9765625 96.0421142578125 5874.0400390625 96.10433959960938 6380.08349609375 97.10128021240234 9240.68359375 103.38043212890625 6372.0087890625 109.101318359375 22624.978515625 118.08643341064453 189168.171875 119.99978637695312 7472.5419921875 126.93033599853516 7156.2734375 132.09877014160156 15029.263671875 132.10206604003906 522124.9375 134.86181640625 5709.36181640625 143.1180419921875 107237.609375 152.29867553710938 7569.89794921875 171.11297607421875 28805.06640625 183.9602508544922 6536.0869140625 189.1234893798828 94468.140625 203.128173828125 9680.130859375 203.5655059814453 7138.86669921875 239.23704528808594 56344.2734375 241.86187744140625 6387.83056640625 245.6390838623047 6121.25927734375 257.53033447265625 6446.77587890625 257.6865539550781 6284.3125 268.2638244628906 80795.96875 282.2792053222656 37975.81640625 289.3832702636719 6411.3935546875 296.25860595703125 163227.875 304.8817138671875 6549.642578125 307.8825378417969 6321.41064453125 310.2744140625 231048.046875 319.96337890625 5805.0166015625 330.0326843261719 6716.07421875 355.16943359375 9090.9501953125 402.2033386230469 7174.67236328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9E PEPMASS=527.391769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C26H50N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(34)31-20(16-15-18-30-26(28)29)24(35)32-21(25(36)37)19-22(27)33/h20-21H,2-19H2,1H3,(H2,27,33)(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t20-,21-/m0/s1 INCHIAUX=NHQZTEZMFZHDFB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9E SCANS=1483 ADDUCT=[M+H]+ EXACTMASS=526.38427 FORMULA=C26H50N6O5 SPLASH=splash10-004i-9400080000-06f8d5b5c8b7a90b5b32 MS2_EXPLAINED_INTENSITY=0.5934 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 16227.3974609375 58.0651969909668 9942.9609375 58.59925079345703 32264.453125 60.05571365356445 21771.97265625 60.168495178222656 2557.786865234375 64.3302001953125 3150.095947265625 66.55337524414062 3392.17822265625 67.0542984008789 12178.9404296875 68.04957580566406 6340.1572265625 69.06997680664062 3769.50341796875 70.02881622314453 19597.337890625 70.0652084350586 338730.21875 70.91307067871094 2926.4833984375 71.04924774169922 21871.380859375 71.08557891845703 8915.1787109375 72.08087921142578 26926.466796875 76.05107879638672 3336.126953125 80.323486328125 3024.534912109375 81.06991577148438 7925.1455078125 82.06525421142578 5263.62109375 82.10335540771484 3094.92626953125 82.45711517333984 2735.5693359375 83.08561706542969 7060.34228515625 85.07611083984375 10793.505859375 85.10124969482422 10584.037109375 87.05538940429688 63690.3984375 88.03937530517578 25934.51171875 88.07571411132812 5747.71337890625 89.05986785888672 8988.66796875 93.60537719726562 2726.638427734375 95.06050109863281 33213.296875 95.08563232421875 13464.47265625 95.99124908447266 3621.401611328125 97.07612609863281 24297.1640625 97.61410522460938 2624.6318359375 98.02375030517578 7304.521484375 98.06013488769531 7835.68310546875 99.43016052246094 3248.98095703125 101.05050659179688 3348.158203125 104.14993286132812 3305.47607421875 110.0712890625 5888.3095703125 112.08712005615234 88770.2421875 113.071044921875 7838.666015625 114.10286712646484 24992.009765625 114.73533630371094 2907.31982421875 115.08680725097656 35989.4921875 116.0707778930664 30955.197265625 119.99900817871094 3138.78369140625 125.07105255126953 5337.8955078125 125.1488037109375 3194.833740234375 130.09767150878906 26437.484375 133.06094360351562 12245.8359375 135.93629455566406 2939.64599609375 138.91470336914062 3029.68310546875 140.0821075439453 5331.2373046875 141.06614685058594 4054.18359375 150.0552520751953 8460.498046875 152.07070922851562 3000.036865234375 157.1085662841797 4120.77880859375 158.0925750732422 28232.828125 175.1192169189453 35942.77734375 176.95849609375 3021.753173828125 177.04185485839844 3498.58349609375 194.09292602539062 3674.2080078125 195.07681274414062 5866.259765625 196.06056213378906 9323.1640625 196.07174682617188 9276.1826171875 200.5318145751953 3249.14404296875 209.1035919189453 5854.12158203125 213.08712768554688 4097.759765625 255.10903930664062 5570.9130859375 256.26409912109375 15129.572265625 258.2791748046875 18998.443359375 270.315673828125 15490.8603515625 272.1360168457031 4865.1865234375 308.9014587402344 3248.110107421875 310.48004150390625 2925.32763671875 310.8265075683594 3330.357177734375 350.3174743652344 4234.6220703125 354.3005676269531 3806.53955078125 378.31170654296875 4074.793212890625 395.3385009765625 12600.6611328125 413.3492431640625 33286.29296875 414.7388916015625 3273.017333984375 438.3810119628906 3206.058349609375 482.8246765136719 3628.426025390625 509.382080078125 6492.58837890625 510.36566162109375 37026.70703125 513.0298461914062 3189.752685546875 527.3921508789062 710100.625 528.3959350585938 11089.6806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9F PEPMASS=528.375732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C26H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)30-20(16-15-18-29-26(27)28)24(35)31-21(25(36)37)19-23(33)34/h20-21H,2-19H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)(H4,27,28,29)/t20-,21-/m0/s1 INCHIAUX=NIWKTYHIRMPMMB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9F SCANS=1582 ADDUCT=[M+H]+ EXACTMASS=527.36828 FORMULA=C26H49N5O6 SPLASH=splash10-004i-8400090000-1aed9d1a4915e43f0484 MS2_EXPLAINED_INTENSITY=0.5726 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699577331543 16722.388671875 57.737979888916016 3232.19091796875 58.70857238769531 31554.54296875 60.0556755065918 30685.38671875 60.5540771484375 3095.10546875 65.58348083496094 2904.67333984375 67.05424499511719 6509.0458984375 68.04955291748047 4523.623046875 69.0481948852539 2947.227294921875 69.06986999511719 5305.912109375 70.02874755859375 7089.2236328125 70.06517791748047 344912.9375 70.0669937133789 3651.4560546875 71.0491943359375 22638.248046875 71.08558654785156 22927.5390625 72.08082580566406 29907.47265625 76.4822998046875 3123.3818359375 79.14860534667969 3130.123046875 81.06987762451172 8565.958984375 83.08551025390625 6202.740234375 83.83907318115234 2784.042236328125 85.0760498046875 6596.669921875 85.10128784179688 4323.78125 87.05532836914062 4450.5869140625 88.03776550292969 4035.43115234375 88.03936767578125 50039.94140625 88.07572937011719 8731.8798828125 89.05974578857422 11573.1474609375 92.96930694580078 2952.466796875 93.39369201660156 3342.71435546875 95.06044006347656 35844.2421875 95.0855712890625 9133.1025390625 97.07611846923828 23734.8515625 97.10125732421875 5197.712890625 98.06008911132812 9293.232421875 109.10126495361328 4209.7470703125 110.07147979736328 4508.93212890625 112.08708953857422 101430.8046875 113.07098388671875 10861.529296875 114.10271453857422 15444.8798828125 115.08675384521484 43903.73046875 116.03434753417969 3742.438720703125 116.07078552246094 39343.96484375 123.83771514892578 3321.28466796875 130.09759521484375 23629.416015625 133.08599853515625 6147.357421875 134.04507446289062 5860.033203125 140.08197021484375 4460.51953125 158.09262084960938 30485.564453125 168.0653076171875 5800.548828125 175.1190948486328 38980.91015625 177.1124725341797 3196.052978515625 183.12417602539062 3236.2939453125 196.06082153320312 3544.808349609375 196.0718231201172 3742.908935546875 210.90530395507812 3227.473388671875 213.08741760253906 3078.76806640625 227.30213928222656 3383.437255859375 230.1136474609375 4946.8095703125 242.01882934570312 3063.59716796875 256.26373291015625 14901.916015625 273.1199645996094 9344.8173828125 281.8047790527344 2793.484619140625 301.89056396484375 2651.095703125 340.86016845703125 3180.16748046875 350.3161926269531 3640.05615234375 354.30035400390625 7072.5166015625 369.467529296875 3431.189208984375 378.3109436035156 4661.86328125 395.3386535644531 20633.439453125 405.5010070800781 3246.34716796875 407.1864013671875 3299.27294921875 413.348876953125 19519.546875 414.35302734375 3792.32177734375 510.3638916015625 5880.33935546875 528.37548828125 690823.6875 528.3950805664062 44381.078125 529.3784790039062 17292.916015625 545.3448486328125 3470.889892578125 551.2257080078125 3428.90771484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9G PEPMASS=542.391296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C27H51N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(33)31-21(16-15-20-30-27(28)29)25(36)32-22(26(37)38)18-19-24(34)35/h21-22H,2-20H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)(H4,28,29,30)/t21-,22-/m0/s1 INCHIAUX=SHEJZPREWIOVIY-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9G SCANS=1561 ADDUCT=[M+H]+ EXACTMASS=541.38393 FORMULA=C27H51N5O6 SPLASH=splash10-0006-7400090000-25b1364ff4fed662d621 MS2_EXPLAINED_INTENSITY=0.5723 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055702209472656 79279.2265625 60.26588439941406 70758.1796875 60.26803970336914 4449.43603515625 65.78179931640625 3428.3720703125 67.05426788330078 17707.068359375 68.04954528808594 10421.7890625 69.0699234008789 7387.4794921875 69.09700012207031 3807.2666015625 70.065185546875 688305.1875 71.04922485351562 48774.05859375 71.06855773925781 7129.7841796875 71.08560180664062 31210.916015625 72.08084869384766 67232.1953125 73.77517700195312 3663.7509765625 74.02375030517578 6222.2236328125 79.0259017944336 3754.73974609375 79.05421447753906 4050.10693359375 81.06987762451172 20818.236328125 83.06053161621094 4472.2265625 83.08558654785156 8859.1357421875 83.27692413330078 3391.691650390625 84.0444564819336 246481.34375 84.08085632324219 15255.79296875 85.0284423828125 12780.388671875 85.07610321044922 18496.173828125 85.1012191772461 18062.994140625 88.07569885253906 11440.9453125 89.05968475341797 6251.14306640625 95.06046295166016 57751.68359375 95.08561706542969 26708.3671875 97.07611846923828 46284.5390625 97.10110473632812 5935.6875 98.06015014648438 26516.634765625 101.07110595703125 4509.9169921875 102.05508422851562 121369.2578125 105.06993865966797 8058.70263671875 105.30626678466797 3361.775634765625 105.38054656982422 3494.08056640625 109.10113525390625 8478.20703125 109.6946792602539 3951.4140625 112.08708953857422 208538.0 113.07111358642578 21225.767578125 114.1027603149414 42685.3125 115.08677673339844 85567.21875 116.07079315185547 107238.0625 116.75428771972656 3784.385498046875 125.9481430053711 3639.35498046875 129.1023712158203 4063.783447265625 130.0499725341797 20893.265625 130.09768676757812 38653.1875 133.0973663330078 5527.576171875 140.08206176757812 13151.6630859375 141.06588745117188 3943.708984375 141.63050842285156 3979.66015625 142.600341796875 3260.597900390625 148.06053161621094 21920.33984375 154.0612030029297 13476.521484375 156.2276611328125 3604.265380859375 156.29844665527344 3313.96142578125 157.10842895507812 3842.9970703125 158.09259033203125 93117.5390625 159.0958709716797 5521.7265625 175.119140625 114623.015625 181.09756469726562 8079.52001953125 182.08126831054688 5395.81005859375 185.10316467285156 3881.342041015625 189.52264404296875 3788.455322265625 205.54891967773438 3293.02587890625 224.10325622558594 4338.4248046875 227.1029052734375 12411.9814453125 241.13003540039062 3977.840576171875 244.12939453125 8448.1142578125 251.75047302246094 3986.7216796875 252.0976104736328 8631.4921875 256.2639465332031 35666.203125 257.26715087890625 8061.56103515625 270.1087951660156 4461.685546875 287.1357116699219 21820.490234375 334.32196044921875 6419.5986328125 350.3168640136719 8779.390625 353.31695556640625 4595.072265625 354.30072021484375 15714.9189453125 368.280029296875 10982.333984375 378.31182861328125 11393.01171875 395.3380126953125 32816.27734375 396.3227844238281 5562.50390625 410.95013427734375 3499.009765625 413.3490295410156 64629.30859375 461.5252990722656 4217.41064453125 524.3809204101562 8998.927734375 525.3639526367188 4457.0380859375 529.5319213867188 3672.006103515625 542.321533203125 5202.140625 542.3912353515625 1759007.375 542.4470825195312 60351.07421875 543.3947143554688 45186.99609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9H PEPMASS=541.407316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C27H52N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(35)32-21(16-15-20-31-27(29)30)25(36)33-22(26(37)38)18-19-23(28)34/h21-22H,2-20H2,1H3,(H2,28,34)(H,32,35)(H,33,36)(H,37,38)(H4,29,30,31)/t21-,22-/m0/s1 INCHIAUX=AFQIDSHRALAFKX-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9H SCANS=1461 ADDUCT=[M+H]+ EXACTMASS=540.39992 FORMULA=C27H52N6O5 SPLASH=splash10-0006-8500090000-eba6768cc671899ff168 MS2_EXPLAINED_INTENSITY=0.6029 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05571365356445 47792.0546875 60.15656280517578 62613.39453125 60.16059875488281 8028.62451171875 62.017574310302734 3167.426025390625 67.05430603027344 15759.1611328125 68.04953002929688 6888.70263671875 69.06993103027344 9213.12890625 70.06519317626953 594533.8125 71.04920959472656 33375.859375 71.0855941772461 33145.98828125 71.33439636230469 3834.921630859375 72.08084869384766 51814.42578125 73.96599578857422 2873.9873046875 74.02376556396484 4270.46826171875 78.25165557861328 3048.919677734375 80.28032684326172 3232.43798828125 81.0699691772461 25507.25390625 82.06525421142578 3649.18408203125 82.28144836425781 3336.181640625 83.0604476928711 67580.9140625 83.08560943603516 10400.5458984375 84.04446411132812 324059.34375 84.04684448242188 4948.84716796875 84.08084869384766 100621.4765625 85.02851104736328 5268.060546875 85.07615661621094 15157.486328125 85.10128021240234 17527.626953125 86.64044189453125 3427.1181640625 88.07574462890625 15327.71875 95.06048583984375 56679.75 95.0855941772461 28636.556640625 97.0761489868164 52759.9609375 97.10135650634766 4117.49072265625 98.0601806640625 31720.80078125 99.04414367675781 4295.7236328125 101.0710678100586 40563.02734375 101.10762786865234 3244.73779296875 102.05503845214844 11378.158203125 102.09136199951172 5126.55810546875 105.06995391845703 3662.65283203125 108.52383422851562 3374.478515625 109.10131072998047 9018.86328125 110.07118225097656 3411.668212890625 112.08710479736328 182952.578125 112.7370834350586 3416.66650390625 113.0712661743164 16453.234375 114.10270690917969 48098.51953125 115.046142578125 2934.44580078125 115.08678436279297 98204.8828125 116.07080078125 114431.2265625 119.57238006591797 3290.161376953125 120.86962890625 2977.626708984375 125.07105255126953 3141.899169921875 129.0660858154297 7206.0615234375 129.10235595703125 20641.25 130.050048828125 106353.7265625 130.0531768798828 4634.9560546875 130.09767150878906 51381.4375 130.6061248779297 3107.046875 133.09701538085938 4160.30078125 140.08203125 13004.638671875 141.0660400390625 5218.60009765625 141.97804260253906 3884.716552734375 147.0765838623047 46954.3515625 154.06134033203125 7667.23779296875 156.57801818847656 3363.337158203125 156.82000732421875 3025.0986328125 157.1085968017578 14354.416015625 158.0925750732422 87766.2421875 172.10885620117188 3210.03564453125 175.119140625 100056.578125 181.0972442626953 9287.435546875 206.09242248535156 5062.5966796875 208.74415588378906 3024.145751953125 211.3953857421875 2930.93212890625 222.7975311279297 3041.27587890625 224.10311889648438 5858.01123046875 227.1029510498047 13221.509765625 227.60128784179688 3416.5947265625 252.09837341308594 10065.7763671875 256.2638244628906 84343.0625 269.1249694824219 7578.640625 286.15130615234375 12449.041015625 288.3905029296875 3917.299072265625 344.131591796875 3424.60693359375 353.31689453125 6538.02392578125 354.3007507324219 17994.3828125 367.2955017089844 9261.3203125 395.3381042480469 40278.16015625 413.3489074707031 67414.9375 523.3978271484375 7081.80615234375 524.3800659179688 9932.115234375 524.4191284179688 4266.43212890625 541.4076538085938 1578743.25 541.4425048828125 157873.046875 542.41064453125 19374.447265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9I PEPMASS=470.370117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(30)29-20(16-15-18-27-24(25)26)23(33)28-19-22(31)32/h20H,2-19H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H4,25,26,27)/t20-/m0/s1 INCHIAUX=ULEWETOBCUWUSB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9I SCANS=1641 ADDUCT=[M+H]+ EXACTMASS=469.3628 FORMULA=C24H47N5O4 SPLASH=splash10-00di-8400900000-66ee8d22b776a15e52cd MS2_EXPLAINED_INTENSITY=0.6011 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.26348114013672 48975.171875 54.34492874145508 2728.416259765625 55.0543098449707 11526.435546875 57.0699577331543 53094.40234375 60.05568313598633 26520.34765625 67.05429077148438 13120.4306640625 68.04954528808594 10596.0771484375 69.06990051269531 10586.5283203125 70.065185546875 560806.3125 71.04920959472656 46476.40625 71.0855712890625 27400.390625 72.08081817626953 50032.625 74.32205963134766 2890.189697265625 75.54759216308594 2805.529541015625 76.03936004638672 7938.63232421875 76.93565368652344 2722.686279296875 78.8097915649414 2648.7060546875 81.06996154785156 15097.8212890625 81.35624694824219 2949.6611328125 83.08566284179688 7909.68017578125 84.08082580566406 37674.078125 85.03970336914062 5868.6298828125 85.0760726928711 17625.310546875 85.10120391845703 21714.083984375 85.45999145507812 3317.09619140625 86.096435546875 9017.576171875 88.07574462890625 16981.115234375 89.05976104736328 3591.607177734375 92.48040771484375 3292.870849609375 93.23243713378906 2866.972412109375 95.06047058105469 71089.4140625 95.08563232421875 22834.875 96.91644287109375 3007.842041015625 97.07610321044922 50695.43359375 97.10116577148438 4107.484375 98.06008911132812 15248.1162109375 101.04751586914062 2913.268310546875 102.06903076171875 3109.02734375 103.05433654785156 4204.93994140625 105.07006072998047 7411.33935546875 109.07605743408203 6845.27587890625 109.10127258300781 6304.17724609375 110.0601806640625 23689.58203125 112.08707427978516 191672.0625 113.07111358642578 16556.44140625 114.10266876220703 32500.89453125 115.08675384521484 71167.96875 116.07080841064453 11421.587890625 123.11685180664062 3179.463623046875 127.08666229248047 4026.70654296875 129.10243225097656 23612.689453125 130.09759521484375 24126.044921875 136.23927307128906 3097.230224609375 138.6404571533203 2923.234619140625 147.1129150390625 4200.3759765625 152.08203125 7065.38720703125 155.08164978027344 5297.49658203125 156.06564331054688 38403.6640625 158.09251403808594 14765.9091796875 169.10853576660156 4822.87109375 172.1082763671875 38818.61328125 173.09219360351562 34082.88671875 175.11932373046875 15632.2216796875 198.0874786376953 13391.779296875 208.82687377929688 3318.073486328125 211.0150909423828 3178.669677734375 215.1140899658203 42642.00390625 217.32101440429688 3063.986328125 218.50201416015625 2637.748046875 220.50881958007812 2793.492431640625 256.2638244628906 47354.60546875 294.1789855957031 2918.1953125 303.8237609863281 3008.88134765625 334.3220520019531 6860.09033203125 339.3009948730469 6976.5263671875 350.31658935546875 10352.4462890625 353.3169860839844 5076.01904296875 354.3001403808594 5738.43408203125 378.3116149902344 25461.51171875 395.33831787109375 37713.58203125 396.32232666015625 3553.846923828125 402.25189208984375 3136.259033203125 411.3221435546875 5621.18994140625 413.3484191894531 19080.154296875 452.359619140625 7145.87939453125 453.3443298339844 10876.2197265625 464.7150573730469 3608.226806640625 470.3703918457031 1186455.25 471.3739013671875 13560.8212890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9J PEPMASS=470.370239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(30)29-20(16-15-18-27-24(25)26)23(33)28-19-22(31)32/h20H,2-19H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H4,25,26,27)/t20-/m0/s1 INCHIAUX=ULEWETOBCUWUSB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9J SCANS=1742 ADDUCT=[M+H]+ EXACTMASS=469.3628 FORMULA=C24H47N5O4 SPLASH=splash10-00di-8500900000-0b7cc6de9e673b9eab17 MS2_EXPLAINED_INTENSITY=0.5801 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.220603942871094 3716.25634765625 51.34241485595703 2828.43505859375 52.26348876953125 30873.556640625 55.054290771484375 6494.962890625 57.069950103759766 34265.49609375 59.049259185791016 3150.53759765625 60.055686950683594 33245.13671875 67.0542984008789 10093.8701171875 69.06995391845703 5300.9521484375 70.06519317626953 290927.78125 70.06672668457031 4768.67578125 70.06696319580078 3575.763916015625 71.04922485351562 14838.7314453125 71.0855941772461 24182.765625 72.08087921142578 26238.380859375 73.06482696533203 3378.458251953125 81.0699462890625 13502.7431640625 84.08084869384766 23531.279296875 84.64302062988281 3285.598876953125 85.10121154785156 13886.0302734375 88.07574462890625 7181.2109375 89.05978393554688 10483.6982421875 92.00935363769531 3093.376708984375 95.06045532226562 24876.537109375 95.0856704711914 17186.09765625 97.07621002197266 16433.921875 98.06021118164062 6451.96142578125 100.0506820678711 14794.2470703125 105.06996154785156 8517.0712890625 109.10124206542969 7253.21728515625 110.06004333496094 3789.494873046875 111.65985870361328 3218.373291015625 112.08710479736328 65967.3359375 112.27466583251953 3380.240966796875 113.07101440429688 5923.263671875 114.10272216796875 9378.6748046875 115.08678436279297 33318.859375 116.07080841064453 55198.06640625 123.11689758300781 3020.9189453125 127.0866928100586 5382.92919921875 128.11842346191406 3586.66552734375 129.10227966308594 14650.4912109375 130.09768676757812 26057.009765625 133.08621215820312 4981.28076171875 140.0820770263672 3985.2353515625 141.06594848632812 3976.803955078125 141.08399963378906 2817.296142578125 152.0821533203125 5299.8388671875 156.06552124023438 10857.8515625 158.0926055908203 59089.7890625 158.68817138671875 2903.288818359375 172.10821533203125 11221.4091796875 173.09239196777344 15114.5068359375 175.1192169189453 38440.35546875 177.1122283935547 7121.205078125 188.81138610839844 2976.175537109375 198.08749389648438 7434.68017578125 202.64169311523438 2776.0244140625 215.114013671875 13529.4404296875 217.04135131835938 3060.061279296875 220.07069396972656 3650.67724609375 256.2635803222656 10461.513671875 267.2914123535156 2954.643798828125 271.7858581542969 2811.910400390625 284.9762878417969 2779.560546875 302.27496337890625 3070.722900390625 370.0088195800781 2875.594482421875 378.3115539550781 5557.00634765625 395.33843994140625 13510.693359375 452.3601379394531 4103.05419921875 470.3704833984375 694292.3125 471.3741455078125 6409.39111328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9K PEPMASS=550.407705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H51N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(36)34-23(16-15-18-32-28(29)30)26(37)35-24(27(38)39)19-22-20-31-21-33-22/h20-21,23-24H,2-19H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)(H4,29,30,32)/t23-,24-/m0/s1 INCHIAUX=UTMYMQNCOPSTEN-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9K SCANS=1353 ADDUCT=[M+H]+ EXACTMASS=549.40025 FORMULA=C28H51N7O4 SPLASH=splash10-0w29-6900080000-be49d6d0d44b554c24c2 MS2_EXPLAINED_INTENSITY=0.6087 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.33469009399414 2752.363525390625 60.05571746826172 7927.74267578125 61.15658187866211 14649.7373046875 61.86266326904297 2929.861572265625 63.55205535888672 3201.06640625 63.700138092041016 2942.46923828125 65.63752746582031 3076.31298828125 65.83979797363281 2644.76806640625 68.04957580566406 3088.745361328125 70.06519317626953 98508.5703125 70.19390106201172 3201.01953125 71.0855484008789 6734.0361328125 72.08081817626953 7553.7744140625 83.06048583984375 24184.947265625 91.0542221069336 3937.48876953125 93.04480743408203 14665.984375 95.060546875 16673.349609375 97.07611083984375 9156.484375 105.06998443603516 10977.1953125 110.07144165039062 199755.5 112.0870132446289 20687.302734375 114.10266876220703 7081.39453125 115.08676147460938 9607.8134765625 116.07078552246094 13253.6875 117.1729965209961 3142.234375 129.0286865234375 3272.245361328125 130.0975799560547 7835.25341796875 130.37139892578125 2827.6337890625 156.0768280029297 14545.5029296875 158.09255981445312 16977.63671875 168.73487854003906 2973.71826171875 175.11917114257812 21781.1953125 189.7789306640625 2920.045654296875 214.81214904785156 3156.304931640625 217.7522735595703 2654.05517578125 292.19635009765625 3689.990966796875 293.5755310058594 2848.158447265625 315.5630187988281 3019.771240234375 349.3367004394531 2807.43310546875 376.3005065917969 2786.718994140625 395.3382568359375 9471.205078125 413.34930419921875 30363.6796875 532.3966674804688 6912.6455078125 533.38134765625 6657.48486328125 550.407958984375 304049.15625 550.4361572265625 5947.54345703125 551.4118041992188 4452.05908203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9L PEPMASS=526.431135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9L SCANS=2077 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-055r-9301010000-2acbf3affd921642921d MS2_EXPLAINED_INTENSITY=0.9466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.600704193115234 12645.0673828125 57.0699462890625 244588.390625 59.0492057800293 16784.01953125 62.11345291137695 4461.97607421875 64.56523895263672 5150.08837890625 69.06993865966797 36818.484375 69.73025512695312 4271.48193359375 70.06520080566406 4833.62890625 71.08557891845703 260999.796875 72.94547271728516 4311.83935546875 73.06487274169922 17854.615234375 83.08562469482422 9308.6279296875 85.10124969482422 133877.34375 87.04411315917969 18067.94921875 89.05977630615234 391411.03125 94.49401092529297 4336.89599609375 97.1012954711914 15581.197265625 99.11690521240234 15212.6640625 106.73789978027344 4727.380859375 110.07154083251953 12232.12109375 111.11699676513672 17394.0078125 113.13253021240234 9665.4091796875 115.63127899169922 4261.97509765625 117.09115600585938 10062.134765625 117.57732391357422 4469.37939453125 124.64202880859375 4631.431640625 125.13272857666016 5471.28173828125 127.14837646484375 4587.77734375 130.08656311035156 20010.9453125 130.80203247070312 5414.86865234375 133.0861053466797 282537.84375 135.10171508789062 5260.74462890625 146.69204711914062 4015.238525390625 176.24484252929688 4628.7822265625 177.11228942871094 122088.6015625 183.21072387695312 6693.70947265625 218.0041961669922 5250.318359375 221.13856506347656 36867.390625 238.7870635986328 4418.62353515625 239.14938354492188 20289.861328125 265.165283203125 10231.6083984375 271.2633361816406 25745.57421875 283.17510986328125 20861.22265625 293.1958312988281 4428.48046875 309.19189453125 4689.73583984375 312.088623046875 4902.81982421875 315.2897644042969 46815.8671875 327.20166015625 162792.3125 327.8569641113281 4287.1015625 421.3532409667969 10896.896484375 465.3782653808594 12351.1259765625 509.4052429199219 215323.59375 526.4315795898438 44991.0390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9M PEPMASS=526.432854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9M SCANS=2451 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7300090000-e4d771a1e1c16cc5c313 MS2_EXPLAINED_INTENSITY=0.5466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993103027344 115799.65625 58.492706298828125 253358.8125 59.188621520996094 16517.08984375 60.05569076538086 190928.84375 62.888832092285156 14628.9345703125 67.05428314208984 46489.5 68.04953002929688 36272.5546875 69.06995391845703 74308.625 70.06517791748047 2032900.25 70.0750503540039 14702.900390625 71.04917907714844 151773.296875 71.08561706542969 100940.671875 72.08082580566406 207794.390625 75.49880981445312 18102.48828125 80.69359588623047 13704.990234375 81.06999206542969 48514.04296875 83.08555603027344 39068.3828125 85.07612609863281 41075.59765625 85.10128021240234 57429.47265625 86.09648895263672 917894.5 86.09819030761719 36002.98046875 88.07575225830078 42981.01171875 95.06045532226562 194299.484375 95.08557891845703 81864.40625 97.07615661621094 183463.515625 98.06019592285156 35520.40625 100.07584381103516 16426.265625 109.10147857666016 18343.21484375 112.08708190917969 648589.875 113.07109832763672 67622.296875 113.1074447631836 18342.166015625 113.36004638671875 17015.486328125 114.10275268554688 117134.265625 115.08673858642578 251291.84375 116.07075500488281 272114.5625 117.18318176269531 17129.083984375 123.16410827636719 13381.0 123.313232421875 15466.322265625 130.09759521484375 147518.125 132.10208129882812 45665.2578125 133.08595275878906 25012.283203125 136.95843505859375 17328.037109375 138.12806701660156 26401.0 142.59237670898438 20060.6015625 153.3571014404297 16261.072265625 156.72662353515625 16157.451171875 157.10845947265625 23028.287109375 158.09249877929688 369484.0625 165.86178588867188 18730.95703125 166.1639862060547 13952.4931640625 175.11915588378906 329754.5 183.149658203125 19209.8515625 208.1446075439453 28910.4609375 209.38963317871094 15534.1884765625 228.1710968017578 24460.298828125 229.15512084960938 16031.40625 230.806884765625 15389.5341796875 248.61512756347656 15917.7939453125 254.1505889892578 20770.4609375 256.2637023925781 175872.921875 271.1769714355469 44421.87109375 291.1673583984375 17324.3671875 305.8475646972656 15337.7470703125 311.7358703613281 17142.3515625 331.6373596191406 16684.8203125 344.38299560546875 15491.630859375 350.3168029785156 28345.16796875 350.8244934082031 21258.12109375 353.3167724609375 32710.93359375 354.3006286621094 62836.3515625 375.46771240234375 15330.486328125 378.31201171875 56604.0 391.23004150390625 14724.3154296875 395.3386535644531 101644.09375 396.3226013183594 50623.515625 413.3489074707031 543289.5625 452.3122863769531 15575.2666015625 464.31976318359375 15246.3173828125 509.4064636230469 20409.54296875 526.3817138671875 33966.5859375 526.4330444335938 6045384.5 527.4358520507812 82264.578125 530.5506591796875 14441.1123046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9N PEPMASS=541.443665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(35)33-23(19-17-22-32-28(30)31)26(36)34-24(27(37)38)18-15-16-21-29/h23-24H,2-22,29H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t23-,24-/m0/s1 INCHIAUX=JSFXCLYQMBMJJR-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9N SCANS=1444 ADDUCT=[M+H]+ EXACTMASS=540.4363 FORMULA=C28H56N6O4 SPLASH=splash10-0006-7400090000-03682024ecb5c3ee6a41 MS2_EXPLAINED_INTENSITY=0.5803 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567169189453 41104.89453125 60.08552169799805 2834.961181640625 60.15657043457031 43249.3203125 60.160640716552734 9791.486328125 67.0542984008789 9946.958984375 67.50234985351562 2883.065673828125 68.04961395263672 5604.0517578125 70.06517791748047 382116.625 71.04917907714844 17869.33203125 71.08560943603516 18930.4296875 72.08082580566406 30621.33984375 77.47128295898438 3142.968017578125 78.1999740600586 3006.95947265625 79.88944244384766 3026.400390625 81.06998443603516 13107.4267578125 83.06043243408203 61365.2890625 83.08557891845703 6612.45068359375 84.04270935058594 6120.6767578125 84.0430679321289 1811.873046875 84.04444885253906 272574.15625 84.0808334350586 101542.6015625 85.02845001220703 5443.2802734375 85.07614135742188 9052.7841796875 85.1012954711914 7733.7744140625 88.05411529541016 3106.136474609375 88.07575988769531 8832.201171875 94.30150604248047 3137.343017578125 94.48677825927734 3325.117431640625 95.06045532226562 22865.935546875 95.08560943603516 19078.0 97.07610321044922 27405.38671875 98.06016540527344 16286.0087890625 99.0442886352539 3440.735595703125 101.071044921875 54424.63671875 102.05509948730469 5449.58837890625 102.09146881103516 5449.59033203125 105.0699691772461 4978.69287109375 108.89042663574219 2828.31884765625 112.07595825195312 4479.2373046875 112.08706665039062 96883.6640625 113.07112121582031 8881.16796875 114.1028060913086 26405.72265625 115.08678436279297 50714.84375 115.0891342163086 5104.88720703125 115.98827362060547 2893.940185546875 116.0707778930664 87504.796875 119.88218688964844 2932.111572265625 124.3396224975586 2997.4130859375 128.08192443847656 4308.6044921875 129.06602478027344 6684.59228515625 129.10247802734375 23863.0234375 130.05001831054688 48516.1796875 130.0865478515625 3482.168701171875 130.09765625 34488.10546875 133.0972137451172 3851.397705078125 134.50999450683594 3000.8642578125 140.08206176757812 7212.6103515625 141.06605529785156 5384.85107421875 144.47039794921875 3034.620361328125 147.0765380859375 16382.2451171875 154.06143188476562 15609.6279296875 157.108642578125 6343.37890625 157.65670776367188 2962.113037109375 158.09249877929688 59054.4140625 165.22157287597656 3057.648193359375 169.8613739013672 2913.87939453125 175.1190948486328 93899.7265625 181.09751892089844 5681.1025390625 185.10354614257812 3575.2314453125 203.2099151611328 2897.509521484375 206.09278869628906 5304.60595703125 209.0926513671875 3275.4326171875 220.60194396972656 3232.578369140625 224.1030731201172 4183.89990234375 227.10276794433594 16391.583984375 241.1301727294922 5087.12353515625 252.09849548339844 10867.3125 256.2637939453125 60760.27734375 258.21612548828125 3104.146728515625 268.1415100097656 3353.177001953125 269.1244812011719 7471.95361328125 286.1514892578125 5413.7646484375 335.30694580078125 3256.071044921875 337.56866455078125 3498.080810546875 354.3011169433594 7660.943359375 362.29376220703125 2857.794189453125 367.29559326171875 11250.1708984375 371.716552734375 3664.447021484375 395.3388366699219 17360.904296875 413.3483581542969 29827.60546875 425.5687255859375 3864.391357421875 448.358154296875 3530.927978515625 476.319580078125 3230.91845703125 507.0593566894531 3154.73876953125 524.3816528320312 7074.427734375 528.2549438476562 3162.716552734375 541.353515625 8168.07177734375 541.4076538085938 1073825.75 541.4442749023438 179872.765625 542.4110107421875 32587.681640625 542.4481201171875 5504.89599609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9O PEPMASS=544.389038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(33)31-22(17-16-20-30-27(28)29)25(34)32-23(26(35)36)19-21-37-2/h22-23H,3-21H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=DWIPRULLICSSMO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9O SCANS=2092 ADDUCT=[M+H]+ EXACTMASS=543.38183 FORMULA=C27H53N5O4S SPLASH=splash10-0006-9600080000-8e34bb0e2963bec8f923 MS2_EXPLAINED_INTENSITY=0.5909 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.06045150756836 56749.98046875 60.05569076538086 17241.662109375 60.06379699707031 3564.837158203125 60.08082962036133 63855.78515625 60.48785400390625 28453.8828125 61.010704040527344 5147.66259765625 65.9935302734375 3131.6435546875 67.05428314208984 7221.46923828125 67.39598083496094 3309.285400390625 69.06993865966797 4675.84521484375 70.065185546875 289258.96875 70.48892974853516 2865.331298828125 71.04918670654297 15678.548828125 71.0855941772461 8665.57421875 72.08084106445312 17512.837890625 74.0601806640625 3147.294189453125 76.68577575683594 3488.949462890625 79.0543212890625 3490.02587890625 81.06993103027344 7485.02880859375 83.085693359375 7226.388671875 85.07613372802734 3849.712890625 85.10116577148438 6339.15234375 87.04413604736328 6230.45263671875 88.07567596435547 7433.0341796875 89.05976104736328 12962.845703125 90.9957504272461 3076.1484375 91.05426025390625 4993.697265625 95.0491714477539 5269.62255859375 95.06047058105469 24561.880859375 95.0855941772461 8464.921875 97.07611846923828 19799.3671875 98.0601577758789 5919.30419921875 98.43721008300781 3403.55224609375 104.05287170410156 10661.7451171875 105.0699691772461 92051.796875 105.61170959472656 3250.675048828125 106.0733413696289 22016.8984375 109.10137939453125 5504.734375 111.36785125732422 2658.6123046875 112.08707427978516 89032.171875 113.07117462158203 7727.115234375 114.1026840209961 15624.9892578125 115.08673858642578 31146.0390625 116.07079315185547 32650.4453125 130.09762573242188 12488.2958984375 133.03189086914062 8689.7548828125 133.08615112304688 9490.8310546875 133.10133361816406 28735.72265625 147.08071899414062 4108.92626953125 147.41204833984375 2994.271728515625 149.09613037109375 7187.02587890625 150.0585174560547 8054.998046875 152.72178649902344 3169.596435546875 153.10235595703125 6682.556640625 157.0606231689453 3792.096923828125 157.10861206054688 4506.60546875 158.0924835205078 28965.193359375 160.15509033203125 2841.910888671875 162.16844177246094 3026.720703125 167.05551147460938 3007.506103515625 171.1015167236328 6656.32763671875 175.1192169189453 19101.029296875 177.1123504638672 3139.0556640625 184.0792236328125 7538.38623046875 189.11239624023438 11495.4013671875 190.7580108642578 3766.1328125 210.78817749023438 3325.07470703125 256.2636413574219 14763.673828125 261.56591796875 3172.10546875 277.8525695800781 2817.19921875 289.1333312988281 12585.7763671875 303.8703918457031 3188.918212890625 353.317626953125 3506.841796875 354.3011169433594 10276.69921875 361.6504211425781 2982.8486328125 378.3122863769531 4619.5439453125 395.3389892578125 16487.76171875 396.3228759765625 3710.798583984375 413.34893798828125 52122.828125 475.6369934082031 3185.2099609375 485.290771484375 3832.51171875 504.74041748046875 3031.083740234375 510.5630798339844 3487.1806640625 544.389404296875 635423.8125 545.3923950195312 9751.9345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9P PEPMASS=560.417033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9P SCANS=2387 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03k9-4800090000-ba1c3bf486a3ea72bfc9 MS2_EXPLAINED_INTENSITY=0.5632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.2507438659668 3800.15576171875 60.05567932128906 72417.234375 61.77008819580078 4766.5439453125 62.223419189453125 4223.74951171875 62.26876449584961 83499.7890625 62.508827209472656 3719.501220703125 65.5719223022461 4913.46435546875 67.0543212890625 11347.384765625 68.04956817626953 7414.17578125 69.06990814208984 4507.50732421875 70.06517028808594 559530.875 70.06669616699219 7825.89208984375 70.06698608398438 4908.99560546875 71.04918670654297 18169.896484375 71.08558654785156 32148.099609375 71.30799865722656 4289.7099609375 71.34342956542969 3931.199462890625 72.08082580566406 52442.8046875 80.87379455566406 3757.391845703125 81.06991577148438 11650.0771484375 85.0760269165039 8812.87890625 85.1012191772461 11092.7578125 86.08485412597656 4407.22265625 88.07569885253906 8650.6171875 90.36763763427734 4160.2451171875 91.0543441772461 15216.8310546875 93.0699462890625 25351.6484375 95.06047058105469 25050.642578125 95.08562469482422 22562.197265625 97.07605743408203 37163.7265625 98.0601577758789 8903.3056640625 102.51984405517578 3666.12890625 103.0543212890625 90049.3125 105.06985473632812 5623.798828125 109.10135650634766 7577.9990234375 112.08705139160156 116748.53125 113.07105255126953 11328.873046875 114.10269927978516 34677.83203125 115.08674621582031 52233.359375 116.07074737548828 112097.6328125 118.06532287597656 10505.638671875 119.03558349609375 4792.283203125 120.0809097290039 1149399.125 120.08662414550781 3560.750244140625 121.08421325683594 7503.337890625 125.07115173339844 4361.4541015625 130.09759521484375 48411.93359375 131.0492706298828 9008.3095703125 138.1333465576172 4129.087890625 140.0820770263672 5089.75732421875 144.08103942871094 4568.9638671875 158.092529296875 76120.28125 166.08607482910156 4293.62548828125 166.9447021484375 3907.794189453125 175.11907958984375 144909.953125 178.0037841796875 4168.44921875 190.0977325439453 23510.98046875 190.10244750976562 4496.94775390625 193.095703125 4106.77001953125 193.91448974609375 4202.01220703125 195.35389709472656 3832.667724609375 200.10739135742188 3889.524658203125 204.0735321044922 3444.431640625 227.38638305664062 5564.73681640625 252.10595703125 4179.935546875 256.263916015625 17961.412109375 257.2513732910156 4424.77783203125 262.1560974121094 4020.65771484375 276.4485168457031 3597.8486328125 287.1501159667969 4627.0546875 293.7842102050781 3712.45751953125 305.1608581542969 11650.7548828125 354.3012390136719 10840.58203125 358.31085205078125 10968.6044921875 385.32147216796875 4989.57666015625 386.3060607910156 9125.8486328125 395.33795166015625 24896.318359375 396.231201171875 4986.55712890625 413.3489074707031 53235.56640625 508.33734130859375 4214.7919921875 542.4057006835938 9502.9189453125 560.3604125976562 10755.47265625 560.4172973632812 2129206.5 561.4205322265625 31751.91796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9Q PEPMASS=560.416986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9Q SCANS=2336 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03di-6400090000-0dba11becaec80a90ebb MS2_EXPLAINED_INTENSITY=0.56 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055686950683594 36013.296875 62.268760681152344 71275.234375 67.05429077148438 17567.138671875 67.4097671508789 2996.535888671875 68.04954528808594 15055.544921875 69.0699691772461 6294.79443359375 70.06517028808594 686078.1875 70.06773376464844 4006.506103515625 71.04920196533203 53094.64453125 71.08557891845703 32831.921875 72.08082580566406 76050.59375 72.67508697509766 3596.444091796875 81.06990814208984 22018.8828125 82.49708557128906 3561.687744140625 83.0855941772461 9728.361328125 85.07609558105469 18958.052734375 85.10118865966797 16163.7021484375 88.07576751708984 9840.9052734375 89.059814453125 7137.73046875 91.05427551269531 10166.3720703125 91.74462890625 3415.117431640625 94.31169891357422 3356.812744140625 94.7176742553711 3197.445556640625 95.0587158203125 5984.10693359375 95.06046295166016 73392.6171875 95.08557891845703 22795.23046875 97.07611846923828 43440.921875 97.10123443603516 4178.01318359375 98.06016540527344 22432.01953125 99.04403686523438 3838.835205078125 101.9603500366211 3161.776123046875 103.05430603027344 14976.259765625 109.1013412475586 8896.900390625 111.78844451904297 3325.781494140625 112.08706665039062 264515.40625 113.07100677490234 24248.861328125 114.04886627197266 3739.018798828125 114.10276794433594 45379.1171875 115.0867691040039 97537.6015625 116.07074737548828 60428.28515625 118.06523895263672 5378.8037109375 119.65428924560547 4174.205078125 120.0809555053711 142377.109375 129.68540954589844 3392.48388671875 130.0976104736328 37018.76171875 131.0491485595703 5470.42333984375 133.09738159179688 3759.82275390625 140.08193969726562 6997.20751953125 141.06593322753906 4124.693359375 146.0599822998047 3954.255126953125 149.05990600585938 4106.265625 156.58758544921875 3461.814697265625 158.092529296875 94822.1328125 159.78688049316406 3155.507080078125 161.56329345703125 3250.5166015625 166.08645629882812 22382.46875 172.11244201660156 5619.19091796875 175.11904907226562 52138.24609375 200.1071319580078 8849.9453125 217.1337432861328 4155.87744140625 227.56825256347656 3319.103759765625 242.1289825439453 6184.4404296875 256.2637634277344 49992.05078125 259.15545654296875 7869.265625 262.15545654296875 12093.1552734375 288.1338195800781 3996.193115234375 305.160888671875 20203.8984375 308.4527282714844 3832.983642578125 332.63629150390625 4073.724853515625 350.3167724609375 8031.57666015625 353.3172912597656 6044.794921875 354.3006896972656 34062.1328125 358.23822021484375 3435.67578125 377.16058349609375 3191.6318359375 378.31146240234375 26211.34375 395.3382263183594 65908.3671875 396.32257080078125 9883.6025390625 413.34893798828125 153655.6875 421.7582702636719 3873.7138671875 422.1126403808594 3719.91552734375 560.3606567382812 10930.916015625 560.4172973632812 1802116.0 561.4209594726562 18222.646484375 567.93359375 3501.45166015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9R PEPMASS=510.401136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(33)31-22(17-15-20-30-27(28)29)25(34)32-21-16-18-23(32)26(35)36/h22-23H,2-21H2,1H3,(H,31,33)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=VUCNMTQDUTZKAJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9R SCANS=2028 ADDUCT=[M+H]+ EXACTMASS=509.39411 FORMULA=C27H51N5O4 SPLASH=splash10-03k9-8100090000-966a1ace31022b7cbc7e MS2_EXPLAINED_INTENSITY=0.5013 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 3340.0380859375 56.7114143371582 56483.9140625 57.06991195678711 24760.470703125 57.134700775146484 3360.5185546875 60.055660247802734 18162.357421875 61.09196853637695 2963.725341796875 65.64313507080078 2799.2890625 67.05426025390625 3821.32373046875 68.04955291748047 7156.16650390625 68.1219711303711 3976.298828125 69.06993103027344 5093.3154296875 70.06513977050781 1102034.5 70.06739807128906 5208.25634765625 70.06781005859375 3730.812744140625 71.08551788330078 13174.337890625 72.08080291748047 13541.6767578125 81.0699234008789 6203.9970703125 82.7046127319336 3007.184326171875 82.75971221923828 3598.114990234375 85.07589721679688 3278.099853515625 85.10120391845703 13523.1689453125 87.61719512939453 3278.41552734375 89.05978393554688 17280.884765625 93.78910827636719 2919.11962890625 95.08553314208984 4958.9208984375 97.07611083984375 3666.877685546875 98.06006622314453 4021.508056640625 99.8467788696289 3060.785888671875 103.39591979980469 2849.23828125 104.66021728515625 3379.043701171875 107.16007232666016 2806.962646484375 107.53160858154297 3058.216796875 110.07133483886719 8549.7353515625 112.0870361328125 20100.25390625 114.1026382446289 14994.6103515625 115.08670806884766 13963.4365234375 116.07080078125 21925.40625 121.05252838134766 2942.512939453125 130.09759521484375 9981.3671875 133.0860595703125 12055.61328125 134.8839569091797 2996.339111328125 137.33399963378906 2696.875732421875 140.08200073242188 19552.396484375 147.2681121826172 2822.970947265625 157.10848999023438 4260.8623046875 157.27601623535156 2696.568603515625 158.09246826171875 26085.76171875 158.3416290283203 3158.337890625 158.4752655029297 3694.43212890625 166.47543334960938 2686.59814453125 168.1813507080078 3115.552001953125 175.11904907226562 73063.6796875 177.11215209960938 6002.03515625 195.11294555664062 3799.773193359375 196.47434997558594 3030.4794921875 248.9481964111328 2889.89990234375 255.1453094482422 7233.6435546875 261.07171630859375 3115.60498046875 283.17523193359375 7373.2568359375 292.0882568359375 2916.466064453125 308.2948303222656 10323.6279296875 336.2898254394531 14343.5146484375 346.79388427734375 3308.8837890625 389.1759338378906 3456.309326171875 454.0419616699219 3781.91455078125 465.3779296875 12163.1640625 468.23931884765625 3367.362060546875 492.3899841308594 3901.0205078125 493.37432861328125 6918.35546875 510.3375244140625 6055.52783203125 510.40155029296875 1352677.625 510.439453125 20595.05078125 510.4520568847656 5010.4912109375 511.4045104980469 14186.765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9S PEPMASS=500.380768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)29-20(16-15-18-28-25(26)27)23(33)30-21(19-31)24(34)35/h20-21,31H,2-19H2,1H3,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=XTKSIOLPVZGCCP-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9S SCANS=1638 ADDUCT=[M+H]+ EXACTMASS=499.37337 FORMULA=C25H49N5O5 SPLASH=splash10-0fai-9501030000-484734eafafe9744eb94 MS2_EXPLAINED_INTENSITY=0.7574 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426025390625 7539.0927734375 55.59672164916992 7967.04541015625 55.597999572753906 37134.84765625 56.04955291748047 20650.21875 57.069942474365234 45510.890625 58.52796936035156 3339.39111328125 60.04446792602539 97784.3125 60.047481536865234 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9914.9833984375 482.372314453125 11160.0361328125 500.3341979980469 8435.8212890625 500.3824768066406 792628.625 501.3857727050781 18806.693359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9T PEPMASS=514.396301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(33)30-21(17-16-19-29-26(27)28)24(34)31-23(20(2)32)25(35)36/h20-21,23,32H,3-19H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t20-,21+,23+/m1/s1 INCHIAUX=UKCPPONJNXKQJN-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9T SCANS=1777 ADDUCT=[M+H]+ EXACTMASS=513.38902 FORMULA=C26H51N5O5 SPLASH=splash10-03e9-9411050000-9c74d925f666eff74b70 MS2_EXPLAINED_INTENSITY=0.7173 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05433654785156 6468.11669921875 55.074398040771484 4684.47265625 56.049537658691406 72941.890625 56.80823516845703 4448.666015625 57.03357696533203 7782.71630859375 57.069950103759766 73955.5546875 57.15532302856445 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6127.42333984375 130.55307006835938 4397.9755859375 130.7388916015625 4812.2333984375 133.08587646484375 5316.53271484375 139.56765747070312 4145.65625 141.31304931640625 4226.716796875 144.07699584960938 8564.70703125 147.07656860351562 40367.21875 147.11289978027344 11800.166015625 148.060546875 25826.201171875 149.1845245361328 4233.83349609375 158.09255981445312 79069.78125 162.98780822753906 4692.6640625 169.60922241210938 4995.98779296875 170.55764770507812 5226.91162109375 175.1190948486328 85316.5859375 177.1123046875 6154.34423828125 178.21896362304688 4432.435546875 196.1080780029297 7678.64111328125 198.0870819091797 4518.5302734375 200.5684814453125 4227.447265625 232.24505615234375 4476.7109375 239.23712158203125 9545.6220703125 241.08216857910156 15965.66015625 241.12924194335938 5409.24169921875 256.2637939453125 308449.6875 256.2727355957031 6002.8935546875 258.1090087890625 16571.755859375 259.0928039550781 36020.8984375 259.1405029296875 9250.056640625 275.3518371582031 4624.64453125 294.279052734375 9202.0673828125 319.4987487792969 5263.0810546875 322.27435302734375 16673.13671875 330.58099365234375 4928.9052734375 339.301025390625 32125.599609375 340.284423828125 8990.0380859375 349.32244873046875 5589.7392578125 354.3006286621094 13066.376953125 367.29583740234375 216615.25 367.3321533203125 32449.826171875 368.2993469238281 9437.498046875 368.3352355957031 9126.974609375 378.3111572265625 10835.3779296875 395.338623046875 18324.8828125 396.32208251953125 4430.02001953125 413.3492126464844 46375.6796875 452.3594970703125 9802.9287109375 453.6041259765625 5731.90380859375 471.2838439941406 4488.96142578125 489.15185546875 5075.36376953125 496.3860778808594 6593.31982421875 514.39697265625 1391701.375 514.4397583007812 20080.173828125 515.4005737304688 13595.79296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9U PEPMASS=599.427877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30(40)38-28(20-17-22-36-33(34)35)31(41)39-29(32(42)43)23-25-24-37-27-19-16-15-18-26(25)27/h15-16,18-19,24,28-29,37H,2-14,17,20-23H2,1H3,(H,38,40)(H,39,41)(H,42,43)(H4,34,35,36)/t28-,29-/m0/s1 INCHIAUX=LXRXRTAWPUBTKX-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9U SCANS=2164 ADDUCT=[M+H]+ EXACTMASS=598.42065 FORMULA=C33H54N6O4 SPLASH=splash10-0002-3900080000-5cbcb27cc5719336351f MS2_EXPLAINED_INTENSITY=0.5605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.9466323852539 3236.773681640625 66.60332489013672 30309.919921875 67.05426025390625 4186.8798828125 68.29436492919922 3064.808837890625 69.06990051269531 3857.65380859375 70.06520080566406 159042.234375 71.04920196533203 11617.80859375 71.08558654785156 6554.3359375 72.08085632324219 12358.0751953125 77.2819595336914 3191.814697265625 78.5732650756836 3200.1630859375 78.8526611328125 2963.2783203125 81.06999969482422 4196.40185546875 85.10133361816406 4886.021484375 90.99699401855469 2926.44189453125 95.06047058105469 5083.71337890625 95.08561706542969 4339.9833984375 95.53981018066406 3754.984619140625 97.07611846923828 7013.89404296875 98.0601577758789 5275.71875 100.05052185058594 5431.30224609375 109.1013412475586 3638.004638671875 112.08705139160156 33802.8984375 114.102783203125 8685.2333984375 114.37712097167969 3702.840087890625 115.05438995361328 8601.0986328125 115.08661651611328 16827.18359375 116.0708236694336 32789.953125 117.05746459960938 7352.3955078125 117.9508285522461 3223.27587890625 118.06531524658203 6217.70703125 121.5666732788086 3228.491455078125 130.0653076171875 55059.18359375 130.09762573242188 18065.798828125 130.24203491210938 3047.03564453125 132.0809783935547 94371.625 133.0861053466797 3086.766845703125 142.06541442871094 17815.599609375 144.08102416992188 8491.671875 146.06024169921875 13692.173828125 158.0926513671875 22981.455078125 159.09185791015625 215319.4375 160.0755157470703 5744.72216796875 164.44471740722656 3151.03564453125 169.07591247558594 4112.81689453125 170.06002807617188 17663.24609375 175.11920166015625 38887.5 175.2495574951172 3115.517822265625 184.08724975585938 3539.75146484375 187.0867919921875 4587.9404296875 188.07089233398438 22141.78125 194.0234832763672 2711.54638671875 198.08766174316406 3378.90185546875 203.2952423095703 2993.30419921875 205.097412109375 4607.060546875 216.11526489257812 2936.853759765625 256.2637634277344 6939.38623046875 299.1505126953125 6644.861328125 321.0018310546875 3176.4990234375 354.3006591796875 3907.1103515625 382.93701171875 3628.6953125 383.2923278808594 3394.65673828125 395.3379821777344 7785.8388671875 397.32171630859375 4069.09521484375 409.4109191894531 3441.870849609375 413.34912109375 19054.912109375 550.3724365234375 3300.70263671875 599.4284057617188 670423.3125 600.4326171875 13381.009765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9V PEPMASS=576.412199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(38)35-26(16-15-22-34-31(32)33)29(39)36-27(30(40)41)23-24-18-20-25(37)21-19-24/h18-21,26-27,37H,2-17,22-23H2,1H3,(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=ZYWAYSMSXYYDNN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9V SCANS=1666 ADDUCT=[M+H]+ EXACTMASS=575.40467 FORMULA=C31H53N5O5 SPLASH=splash10-004i-6700090000-fa9badcf954dfa45d485 MS2_EXPLAINED_INTENSITY=0.5879 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.04600524902344 75448.09375 64.63969421386719 3418.220458984375 66.955078125 3671.240478515625 67.00989532470703 4021.212158203125 67.05424499511719 19322.525390625 67.14041900634766 3520.971435546875 68.04961395263672 13814.69921875 69.0700454711914 7859.1962890625 70.04976654052734 3846.900634765625 70.06520080566406 670056.3125 70.97314453125 3457.68798828125 71.04923248291016 41987.19921875 71.08563232421875 24012.81640625 72.08086395263672 51710.671875 73.60225677490234 3791.212890625 78.99019622802734 3990.038330078125 81.07003021240234 19957.9453125 82.06507873535156 4094.82080078125 83.08555603027344 9057.154296875 83.60050201416016 4336.43017578125 83.72372436523438 4238.080078125 85.07608032226562 17875.76171875 85.10128784179688 12821.5927734375 88.07569122314453 8662.69921875 91.0543212890625 160659.515625 95.0491714477539 5087.0673828125 95.06051635742188 51571.046875 95.08561706542969 23249.92578125 97.07611846923828 49776.9765625 97.1012191772461 6258.095703125 98.0601577758789 14291.3779296875 100.07585144042969 5823.953125 107.04939270019531 17316.5703125 109.10137176513672 9762.8125 110.06016540527344 7324.826171875 112.08711242675781 188769.703125 113.07113647460938 19180.0703125 114.10274505615234 49032.1796875 115.0867919921875 68627.5390625 116.07079315185547 90916.234375 118.06527709960938 8486.31640625 119.04933166503906 140362.546875 123.0443344116211 18366.3828125 123.5204849243164 3822.837890625 130.09768676757812 49284.078125 136.0758819580078 579267.0 137.0795440673828 4935.12939453125 140.0819854736328 10654.9091796875 145.5093231201172 4019.01416015625 147.0443115234375 8886.1123046875 156.06564331054688 8314.37109375 157.1086883544922 6176.33056640625 158.09259033203125 95278.9140625 162.05523681640625 5773.466796875 165.05490112304688 23299.796875 170.37838745117188 3928.103759765625 175.11915588378906 126191.2421875 182.0814971923828 7686.8779296875 197.2901153564453 4519.62548828125 206.09271240234375 14054.2880859375 213.56236267089844 4413.13037109375 231.08062744140625 3890.619140625 242.49005126953125 4618.12060546875 256.26373291015625 40401.0 321.1566162109375 16627.736328125 334.3213195800781 3936.9140625 354.301025390625 12846.244140625 374.30560302734375 9078.001953125 378.31158447265625 11485.583984375 395.3383483886719 34317.6875 402.3006286621094 8604.9375 413.34912109375 87214.421875 413.3658447265625 6089.00537109375 424.40985107421875 3755.48095703125 450.54681396484375 4641.68359375 526.0081787109375 4354.37255859375 526.0702514648438 4565.8798828125 558.4017944335938 7080.52294921875 576.3536376953125 9240.3896484375 576.4124145507812 1924300.5 577.416015625 38362.83984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9W PEPMASS=512.417165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-22(18-17-20-30-27(28)29)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=ONNRNWYPYKAFEO-UPVQGACJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9W SCANS=2186 ADDUCT=[M+H]+ EXACTMASS=511.40976 FORMULA=C27H53N5O4 SPLASH=splash10-03k9-8400090000-9951aab3690d4cf2a1d3 MS2_EXPLAINED_INTENSITY=0.594 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.504676818847656 7551.6044921875 55.02914047241211 9642.2109375 55.0543098449707 72402.7265625 55.23558044433594 7667.27685546875 55.68650436401367 7490.9990234375 56.93540573120117 148932.328125 57.069923400878906 94605.8671875 59.770442962646484 7898.27685546875 60.05570602416992 154043.59375 63.35816192626953 7649.0458984375 67.05431365966797 29082.982421875 69.06988525390625 14107.619140625 70.065185546875 1366432.625 71.04920196533203 115232.3125 71.0855712890625 73424.359375 72.08084106445312 1034461.5625 72.08271789550781 10797.40234375 75.32769012451172 8231.6015625 80.04963684082031 9025.576171875 81.0699462890625 34764.81640625 83.08557891845703 32408.953125 85.07608795166016 33142.65234375 85.10124206542969 35100.2890625 88.07569122314453 27425.568359375 89.05979919433594 32956.5078125 95.06050109863281 94979.4375 95.08566284179688 65848.7890625 97.07612609863281 102327.953125 97.10118865966797 13639.70703125 98.06013488769531 41647.203125 98.09646606445312 14293.6005859375 99.04409790039062 10484.919921875 105.06998443603516 15582.8876953125 109.10128784179688 21394.404296875 112.08707427978516 424777.0625 113.07100677490234 36207.078125 113.15777587890625 7606.2470703125 114.10271453857422 127815.1484375 115.08675384521484 195144.0 116.07075500488281 208405.828125 118.08629608154297 11584.3349609375 121.16524505615234 8767.5283203125 123.11712646484375 16598.021484375 124.11236572265625 10662.26953125 130.0977020263672 116138.4609375 132.8616180419922 7882.98876953125 133.08599853515625 9311.1494140625 142.0974884033203 16104.8779296875 152.1072540283203 16817.943359375 157.10861206054688 17109.5703125 158.09255981445312 268062.65625 167.37269592285156 8314.5205078125 169.1336669921875 13487.0576171875 175.11415100097656 9434.9267578125 175.11912536621094 277363.625 175.1240997314453 8906.7841796875 194.12887573242188 14829.5927734375 210.06573486328125 7549.4462890625 211.1554718017578 28454.646484375 212.9092559814453 8400.2392578125 214.15516662597656 22205.611328125 215.13925170898438 9498.814453125 256.263916015625 114369.8046875 257.1612854003906 52649.65625 294.2262878417969 8881.6533203125 310.310546875 15515.2109375 319.96087646484375 8274.853515625 325.4862060546875 8005.4951171875 327.2010498046875 9207.837890625 338.3054504394531 12072.8349609375 350.3182678222656 15544.3837890625 353.316650390625 17363.669921875 354.3006286621094 78601.4296875 378.31170654296875 27556.48046875 395.3382263183594 58066.29296875 396.32244873046875 22125.740234375 413.3347473144531 5859.12353515625 413.3490295410156 373350.9375 441.0217590332031 7492.06982421875 477.27996826171875 7038.50390625 489.3502197265625 7806.06298828125 494.4067687988281 12541.421875 495.39129638671875 9660.373046875 512.3681640625 18440.296875 512.4174194335938 3852762.25 512.468505859375 23107.115234375 513.4208374023438 66349.9609375 526.0342407226562 7951.32568359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9X PEPMASS=500.333252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H45N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)27-20(18-21(26)29)24(33)28-19(25(34)35)16-17-23(31)32/h19-20H,2-18H2,1H3,(H2,26,29)(H,27,30)(H,28,33)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=IUCMHMHFXVHWHH-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9X SCANS=1679 ADDUCT=[M+H]+ EXACTMASS=499.32575 FORMULA=C25H45N3O7 SPLASH=splash10-0f89-9511030000-29250fe8b6eebe24e25f MS2_EXPLAINED_INTENSITY=0.7847 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 7308.12548828125 55.59680938720703 5514.37646484375 55.59800338745117 31167.80859375 56.04957580566406 18521.072265625 57.06807327270508 3091.8349609375 57.0699577331543 36294.15625 60.04445266723633 87898.9140625 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13545.279296875 500.3822326660156 638541.875 501.3861999511719 3987.81640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9Y PEPMASS=499.349105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9Y SCANS=1617 ADDUCT=[M+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-001i-9801100000-1b290211d434e6b12c1c MS2_EXPLAINED_INTENSITY=0.9335 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 2995.712890625 55.48739242553711 4064.15673828125 56.049530029296875 17656.322265625 57.06995391845703 50168.94140625 57.1176643371582 2928.942626953125 59.89030456542969 2946.917724609375 61.75635528564453 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28283.369140625 525.9762573242188 3084.772705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EW9Z PEPMASS=481.338625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EW9Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EW9Z SCANS=1771 ADDUCT=[M-H2O+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-03di-2902200000-22729a2349103a1a9a2f MS2_EXPLAINED_INTENSITY=0.8669 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.48097610473633 7943.314453125 52.089298248291016 3051.604736328125 53.482181549072266 20250.63671875 56.04951858520508 14270.50390625 57.069950103759766 15238.826171875 57.63595199584961 3072.951904296875 59.26707077026367 2891.657470703125 60.044464111328125 46627.8515625 60.52167510986328 2969.72802734375 60.87840270996094 3345.31396484375 67.05419158935547 3825.414794921875 68.0495376586914 10474.5166015625 69.0699462890625 3129.53076171875 69.81439971923828 3575.370361328125 71.0855941772461 11479.3740234375 75.36053466796875 2914.612548828125 80.75909423828125 3314.150390625 81.04474639892578 25178.2421875 81.0699462890625 5122.66015625 82.05252838134766 7065.24462890625 82.4856185913086 3778.001220703125 83.06044006347656 214236.484375 87.06378936767578 3209.287841796875 89.05963134765625 4521.4970703125 90.69120025634766 3331.255859375 92.55180358886719 3042.58349609375 93.04480743408203 167686.40625 95.05848693847656 4564.20068359375 95.06046295166016 104055.625 95.0857162475586 3418.103271484375 99.48176574707031 4038.664794921875 100.03927612304688 3139.007568359375 106.8719482421875 3257.02880859375 108.05573272705078 4075.679931640625 108.40302276611328 3179.251953125 109.06365966796875 3876.699462890625 110.04090118408203 4497.7119140625 110.07129669189453 1871139.75 110.07603454589844 4823.54931640625 110.07975769042969 2860.595703125 110.10298919677734 3359.753173828125 111.05543518066406 8912.8115234375 111.0746841430664 5866.56787109375 121.03973388671875 4815.5361328125 122.07138061523438 8264.462890625 124.08702850341797 4874.8095703125 127.07135009765625 3082.646240234375 134.07154846191406 6400.33056640625 136.08712768554688 4154.671875 138.0664520263672 3536.97509765625 144.85943603515625 3779.854248046875 145.79656982421875 3586.932861328125 150.06625366210938 3948.525146484375 152.08189392089844 14930.4921875 156.07688903808594 261797.25 166.6891326904297 3106.14697265625 167.0926513671875 4624.1689453125 179.09275817871094 10274.642578125 195.08802795410156 3617.225341796875 197.10325622558594 6313.7998046875 197.64158630371094 3552.200927734375 207.08753967285156 5543.58740234375 208.07186889648438 7483.3486328125 217.19906616210938 3704.425048828125 225.09854125976562 41927.68359375 242.5531463623047 3202.359619140625 243.1090087890625 40184.94140625 326.2688293457031 5048.833984375 332.3056945800781 7976.74462890625 348.2872009277344 6224.6259765625 348.3013000488281 225965.109375 348.3155822753906 6256.49072265625 349.9587707519531 2804.84765625 350.8536682128906 3933.23828125 376.2961730957031 333056.09375 394.3064270019531 14614.0732421875 425.59039306640625 3218.4482421875 433.31756591796875 11707.240234375 441.194091796875 3448.906982421875 445.3168029785156 8191.65869140625 463.3282470703125 166458.640625 481.3148498535156 5923.63330078125 481.3387756347656 418570.46875 482.3424377441406 6460.7900390625 489.1435546875 3765.654296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA0 PEPMASS=428.311947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C22H41N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)25-18(16-19(23)26)22(30)24-17-21(28)29/h18H,2-17H2,1H3,(H2,23,26)(H,24,30)(H,25,27)(H,28,29)/t18-/m0/s1 INCHIAUX=SWRUIHCXHVLUGK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA0 SCANS=1869 ADDUCT=[M+H]+ EXACTMASS=427.30462 FORMULA=C22H41N3O5 SPLASH=splash10-000i-9311000000-7bc17fef2fb48664ae72 MS2_EXPLAINED_INTENSITY=0.9581 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054317474365234 3685.237060546875 56.049530029296875 8149.9248046875 57.06993103027344 47419.671875 58.838165283203125 2778.864013671875 66.07049560546875 2408.7392578125 67.0542984008789 19868.197265625 69.0699234008789 7607.88525390625 70.0287857055664 55568.63671875 71.08558654785156 31718.779296875 73.48379516601562 2710.074951171875 74.32913970947266 2864.1923828125 79.88345336914062 2741.779052734375 81.06991577148438 24559.564453125 82.02876281738281 3928.0546875 83.08555603027344 14667.5224609375 85.03971862792969 11351.5439453125 85.1011734008789 14566.1728515625 87.05384826660156 2579.432861328125 87.05532836914062 318920.59375 88.03936767578125 15867.3330078125 93.06995391845703 3755.60693359375 93.55004119873047 2693.7626953125 95.08560180664062 32877.03125 97.09907531738281 3043.821044921875 97.10115051269531 5539.62158203125 98.02372741699219 4382.1513671875 99.05533599853516 17293.94921875 99.44013214111328 2703.3681640625 100.86576080322266 2618.429443359375 109.03985595703125 5959.53515625 109.10132598876953 13168.6767578125 110.0237808227539 54533.32421875 115.05035400390625 7728.4990234375 123.11709594726562 7739.5419921875 127.05039978027344 19538.158203125 129.0659942626953 6076.8134765625 131.0452423095703 8612.5048828125 137.13259887695312 4119.54736328125 140.4263458251953 3211.6748046875 145.0608673095703 8768.9580078125 153.75457763671875 2656.76220703125 155.045166015625 14089.3076171875 156.02926635742188 16906.458984375 170.32952880859375 2700.275146484375 173.05584716796875 44544.23046875 185.7544708251953 3482.834716796875 190.08255004882812 9151.5478515625 203.1273956298828 3035.487548828125 239.23704528808594 59673.14453125 246.88844299316406 3368.564453125 256.2637939453125 9710.57421875 270.8065490722656 2776.103271484375 325.2847595214844 20665.30859375 353.2799987792969 89914.71875 364.9869384765625 2903.713134765625 365.2801208496094 27588.509765625 393.2754821777344 3748.59228515625 410.3011779785156 15315.6513671875 411.2852478027344 9445.017578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA1 PEPMASS=508.349539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA1 SCANS=1502 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-08fr-2900110000-eec2db31e978eb23a8e0 MS2_EXPLAINED_INTENSITY=0.8569 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.12004089355469 2763.875732421875 54.46319580078125 3216.53564453125 54.591583251953125 4526.52001953125 56.049537658691406 4645.626953125 56.48346710205078 13058.92578125 57.06996154785156 8725.37109375 57.153709411621094 3071.070068359375 62.883155822753906 3359.3310546875 65.72172546386719 3180.235595703125 68.04963684082031 4161.86376953125 70.02883911132812 19052.61328125 71.08562469482422 6744.54736328125 78.41752624511719 3391.2265625 81.04476928710938 9040.134765625 81.0699462890625 3571.025390625 82.05257415771484 8680.19140625 83.06044006347656 64137.47265625 85.10127258300781 3546.27001953125 87.05536651611328 76846.0390625 88.03938293457031 21115.9296875 89.05970764160156 5591.1240234375 93.0448226928711 54663.1953125 95.06048583984375 78707.8125 95.0855941772461 6406.4033203125 96.44612884521484 3331.3642578125 104.30176544189453 2841.407470703125 105.0699691772461 8344.5927734375 106.80973052978516 2824.01806640625 108.05564880371094 3153.049072265625 109.06373596191406 3891.252685546875 110.0714340209961 767217.75 110.07646942138672 3751.459716796875 111.05548858642578 3770.77001953125 112.08704376220703 3784.186279296875 134.0712890625 7707.3251953125 136.0507354736328 16393.72265625 136.08717346191406 5590.5224609375 149.47201538085938 3320.642333984375 156.07691955566406 404058.125 160.67874145507812 3376.843994140625 161.08251953125 3567.541259765625 162.0664520263672 16384.955078125 165.07725524902344 10414.8603515625 166.06092834472656 4052.505615234375 169.3788299560547 3567.489990234375 170.25669860839844 3265.593994140625 172.05075073242188 5775.3349609375 179.0927276611328 3842.345458984375 189.07720947265625 7730.31005859375 190.0613250732422 59829.93359375 191.09283447265625 10582.0439453125 207.08802795410156 31921.154296875 208.07183837890625 4060.215576171875 217.07261657714844 4295.66552734375 225.09854125976562 7453.57666015625 228.20864868164062 3546.39453125 235.08285522460938 19787.830078125 236.06698608398438 20820.880859375 248.80322265625 3432.559326171875 252.10958862304688 8384.3046875 253.09336853027344 24061.87890625 270.1201477050781 19823.43359375 291.8729553222656 2998.9814453125 309.0320739746094 3029.35302734375 309.2651062011719 3036.44091796875 314.4571838378906 2947.87646484375 348.3015441894531 8952.65625 353.2792053222656 3457.700439453125 376.2964782714844 9528.1513671875 381.32452392578125 2949.609619140625 437.1726989746094 3419.017333984375 446.3495178222656 4107.48095703125 472.32647705078125 4046.13134765625 490.3395080566406 56701.97265625 491.3231506347656 82774.0078125 496.2644348144531 3093.358642578125 498.967041015625 2940.395263671875 508.349853515625 263665.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA2 PEPMASS=508.349597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA2 SCANS=1622 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-03di-3902010000-6537ba2c905a407ed4af MS2_EXPLAINED_INTENSITY=0.8599 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 5964.88623046875 56.483428955078125 7314.5126953125 57.069984436035156 6979.74072265625 60.02724838256836 3096.800048828125 60.47446060180664 3135.674560546875 62.314205169677734 3237.888671875 68.0495834350586 8490.7470703125 69.04486083984375 3448.17333984375 69.56713104248047 2877.169677734375 70.02877044677734 4945.7744140625 70.18258666992188 2906.847412109375 71.08554077148438 5715.916015625 71.33505249023438 2811.832275390625 72.47490692138672 3482.1142578125 74.12263488769531 2794.30322265625 74.86248779296875 2942.542724609375 81.0447769165039 6759.05517578125 82.0526351928711 6458.19287109375 83.06047058105469 119056.3046875 87.05536651611328 19630.150390625 90.02372741699219 2836.71142578125 93.04483795166016 87178.171875 95.06049346923828 39423.51953125 95.08563232421875 3990.314453125 95.27132415771484 2828.00732421875 98.46489715576172 2907.681884765625 100.461669921875 2907.920654296875 105.07001495361328 6824.28173828125 110.06649017333984 4415.85791015625 110.06725311279297 6045.93310546875 110.0714340209961 851209.625 110.07662200927734 3169.1044921875 111.05531311035156 4154.56787109375 115.26551818847656 3669.096923828125 129.8211669921875 3174.671875 133.1358642578125 3544.568115234375 136.0508270263672 4227.455078125 136.08712768554688 5160.3291015625 156.07693481445312 109010.1796875 161.12339782714844 3863.9267578125 162.03138732910156 3320.73681640625 185.10328674316406 3263.8193359375 190.06130981445312 20409.32421875 190.42994689941406 3079.107666015625 194.69915771484375 2728.491943359375 198.33323669433594 2592.496826171875 203.3057098388672 2671.324462890625 207.08802795410156 12735.357421875 227.38790893554688 2998.968017578125 235.08290100097656 10131.818359375 236.06671142578125 4241.1513671875 252.10977172851562 3370.15966796875 253.0934600830078 7191.46533203125 270.1199645996094 9378.6005859375 279.12060546875 2884.3408203125 348.3013916015625 98961.328125 352.2538146972656 3072.83740234375 352.9668273925781 2756.445556640625 376.2962341308594 167800.984375 394.3069152832031 8543.6962890625 416.5638122558594 3259.42822265625 421.3656005859375 2992.828857421875 451.9971923828125 3241.773681640625 490.34014892578125 23942.9140625 491.3234558105469 27400.8671875 508.32421875 4372.39990234375 508.3498229980469 168487.953125 509.33367919921875 4691.9931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA3 PEPMASS=484.374641 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA3 SCANS=2507 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001i-9611000000-0b6eb6e7ac60fad5564c MS2_EXPLAINED_INTENSITY=0.9776 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.694984436035156 5196.17724609375 55.05427551269531 76623.21875 55.81694793701172 5599.15625 56.049522399902344 47696.921875 57.06990432739258 67069.6640625 58.19937515258789 6397.96630859375 58.511592864990234 5399.1962890625 60.06543731689453 5047.73974609375 61.85618209838867 6519.21435546875 62.392845153808594 4942.0146484375 66.7365951538086 5193.2412109375 67.0542984008789 10879.11328125 67.4905776977539 5629.88916015625 69.06986236572266 5694.85986328125 70.06512451171875 28167.091796875 70.09938049316406 5102.44970703125 71.0855712890625 27889.099609375 72.08079528808594 756553.1875 74.06010437011719 8456.5576171875 81.0699462890625 9999.74609375 81.38903045654297 5188.54638671875 83.06039428710938 424918.625 83.08563995361328 12269.240234375 84.04440307617188 1176931.0 84.08074951171875 19107.140625 85.02847290039062 24697.88671875 85.0476303100586 5919.998046875 85.1012191772461 13401.1748046875 87.05535888671875 6247.0146484375 88.07569122314453 22254.341796875 89.05973815917969 15141.328125 95.0855941772461 13357.529296875 97.83939361572266 5422.32421875 101.06891632080078 10921.2490234375 101.07101440429688 148528.65625 101.10846710205078 5579.23583984375 102.05499267578125 32608.4375 102.0914077758789 17934.41015625 109.1013412475586 13457.6591796875 118.08631896972656 34459.55078125 129.06607055664062 28570.857421875 129.10244750976562 6753.55908203125 130.0499725341797 647204.875 132.0433349609375 6260.93115234375 133.0861358642578 11990.626953125 138.09140014648438 11160.099609375 146.98196411132812 5290.95166015625 147.0764923095703 935253.6875 159.9343719482422 5165.916015625 164.00706481933594 5416.14013671875 178.1512908935547 5626.787109375 183.11282348632812 30837.015625 195.69061279296875 5090.8291015625 220.61593627929688 5442.76953125 228.1346435546875 25518.482421875 229.11843872070312 37890.3671875 256.2511291503906 7662.98193359375 256.263671875 504749.96875 262.515869140625 5268.212890625 310.3108215332031 31083.884765625 322.27410888671875 14395.279296875 338.30474853515625 29960.576171875 339.3007507324219 47963.0703125 367.2955322265625 376482.25 406.1878967285156 5496.09228515625 484.41070556640625 6995.79052734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA4 PEPMASS=484.374522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA4 SCANS=2746 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9201000000-fc0384d719e2baf27dd1 MS2_EXPLAINED_INTENSITY=0.9766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.92860412597656 3290.5634765625 54.55971908569336 3372.99951171875 55.05427932739258 10302.19140625 57.0699348449707 88035.3671875 59.049217224121094 4339.2490234375 59.11506271362305 3191.675048828125 65.03862762451172 3497.70849609375 67.05426025390625 36679.859375 69.06993103027344 76812.9609375 70.0287857055664 100919.75 70.06520080566406 6569.01123046875 70.37965393066406 3206.422119140625 71.08556365966797 64132.703125 71.722900390625 3291.570068359375 72.080810546875 14928.412109375 73.0396499633789 8496.55078125 74.02371215820312 11938.7939453125 77.47401428222656 3762.8193359375 80.74169158935547 3135.57958984375 81.0699234008789 38127.90234375 83.08557891845703 29882.708984375 84.04440307617188 5857.05859375 84.08079528808594 7600.185546875 85.0396728515625 11876.875 85.10115814208984 27637.802734375 86.0964584350586 495424.6875 87.0553207397461 727733.3125 88.0394058227539 18829.04296875 89.05973815917969 16563.14453125 91.48880004882812 3212.1591796875 95.08557891845703 53323.96484375 96.08082580566406 11649.04296875 97.03981018066406 5303.3046875 97.10120391845703 19605.451171875 98.02373504638672 22120.7109375 98.03671264648438 3418.431396484375 99.05533599853516 5566.82861328125 100.38458251953125 3499.08056640625 104.09607696533203 3306.0732421875 109.10121154785156 29515.802734375 110.02375030517578 37933.21484375 110.09656524658203 3575.2548828125 113.10746002197266 13364.263671875 115.05030822753906 48032.55859375 123.11688232421875 8103.7119140625 124.03934478759766 5139.27392578125 125.13255310058594 5599.69287109375 132.10203552246094 50272.49609375 133.06089782714844 72765.640625 133.0861053466797 11242.45703125 138.09141540527344 14717.5390625 141.1024169921875 19898.15625 148.4134979248047 3034.323486328125 151.14828491210938 5112.2548828125 151.3214874267578 3161.2041015625 155.1180419921875 38069.19140625 157.20689392089844 3662.839599609375 166.08633422851562 36757.73828125 174.33071899414062 3204.123046875 183.11288452148438 44588.4140625 187.10772705078125 5374.95361328125 200.13955688476562 12854.2919921875 212.0920867919922 7946.9814453125 218.77603149414062 4186.03955078125 221.2265167236328 5576.865234375 229.11843872070312 10277.2587890625 239.23712158203125 93444.359375 242.46258544921875 3157.995849609375 245.06954956054688 3175.0419921875 246.1448211669922 13579.447265625 256.2635192871094 21286.03515625 287.7344665527344 4239.3271484375 324.3262939453125 38197.73828125 325.2450256347656 3248.3671875 325.2851257324219 57703.796875 335.2703857421875 3710.600341796875 343.6993103027344 3038.861083984375 352.3210754394531 16296.248046875 353.2800598144531 279447.0 354.2832946777344 3924.83740234375 355.43426513671875 3649.482421875 386.04595947265625 3506.451416015625 391.7120361328125 3554.180908203125 403.3323669433594 9284.181640625 421.34271240234375 184772.109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA5 PEPMASS=506.356567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA5 SCANS=2509 ADDUCT=[M+Na]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-0a4i-2700090000-6acbd534a7ec856fe66d MS2_EXPLAINED_INTENSITY=0.4962 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.60318374633789 3261.595947265625 56.26197814941406 19448.349609375 60.86949157714844 3294.062744140625 64.17735290527344 2672.736083984375 66.8813247680664 2809.4150390625 67.48919677734375 2990.521240234375 68.33275604248047 2814.96923828125 69.0699691772461 3093.99951171875 72.08080291748047 6039.84130859375 73.41123962402344 2905.218017578125 83.06041717529297 19809.38671875 86.09647369384766 24842.248046875 86.78675842285156 2814.48193359375 93.04481506347656 18431.494140625 94.98731994628906 3383.21728515625 95.06041717529297 11876.390625 101.724365234375 2834.6982421875 105.06983947753906 5057.05810546875 110.0714111328125 236182.34375 124.0369644165039 3698.490478515625 133.0860595703125 3843.835693359375 144.9524688720703 3382.474365234375 151.04782104492188 14003.9296875 152.031982421875 8600.5244140625 156.0768585205078 89659.0859375 164.24046325683594 2981.318603515625 169.0585174560547 15267.7939453125 174.40191650390625 2861.4072265625 185.4790802001953 3148.86474609375 269.1611633300781 5653.72705078125 347.9132995605469 3262.02294921875 348.3012390136719 14298.5673828125 376.29644775390625 24512.330078125 389.27801513671875 9107.9755859375 399.970458984375 3147.909423828125 407.28802490234375 34972.5078125 426.37628173828125 3305.201171875 437.35302734375 2779.136474609375 461.335693359375 4477.97265625 489.33056640625 5336.98486328125 489.3813171386719 3728.100830078125 506.3315734863281 5694.44140625 506.356689453125 420927.65625 507.39068603515625 65810.2109375 529.7477416992188 2683.0234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA6 PEPMASS=499.385651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA6 SCANS=1624 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-001i-9711100000-9f08475f7eba0cdffeb7 MS2_EXPLAINED_INTENSITY=0.9365 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434036254883 5602.5537109375 55.487430572509766 4892.9365234375 56.04955291748047 13593.212890625 57.06996536254883 45953.46875 59.155494689941406 2960.43994140625 67.05429077148438 21759.20703125 68.74958801269531 3410.468017578125 69.06996154785156 12616.001953125 70.02885437011719 67448.1640625 70.06520080566406 26664.837890625 71.0855941772461 33045.96484375 72.08086395263672 3696.24755859375 73.63016510009766 2850.517333984375 74.02371978759766 3965.1630859375 79.05430603027344 4049.235595703125 81.06996154785156 23376.65625 82.06517791748047 3986.607666015625 83.06047058105469 89185.8515625 83.0855712890625 14671.4482421875 84.04447174072266 381924.0 84.08085632324219 392180.96875 85.02853393554688 12126.0751953125 85.10123443603516 16848.33203125 86.09639739990234 3676.890625 87.05538177490234 174060.5 87.05712890625 6202.34521484375 88.03944396972656 30880.15234375 88.07572937011719 3241.0615234375 89.05307006835938 2795.30517578125 89.0597915649414 14420.3115234375 91.05423736572266 4595.7978515625 94.77532196044922 3359.09423828125 95.08564758300781 24494.958984375 97.03974914550781 4476.15087890625 97.10138702392578 9684.7392578125 98.0238037109375 8832.3212890625 101.07108306884766 63560.81640625 101.10747528076172 4547.80126953125 102.05500793457031 7108.20654296875 102.09164428710938 4747.7939453125 103.05438995361328 5741.23974609375 105.07001495361328 81863.3046875 106.0733871459961 5752.66455078125 109.10139465332031 17043.796875 111.09182739257812 4697.8369140625 112.0871353149414 3899.442626953125 115.05042266845703 6771.7294921875 115.0868148803711 3872.14013671875 116.0343017578125 6099.96630859375 116.07079315185547 4186.6396484375 123.1170883178711 5179.2099609375 125.0711669921875 6225.072265625 129.0660858154297 11092.328125 129.0980224609375 4456.5693359375 129.1024627685547 231847.359375 129.8007354736328 3102.195068359375 130.05007934570312 244834.484375 130.08657836914062 11616.748046875 133.0609588623047 23675.818359375 133.08612060546875 6788.94580078125 136.0394744873047 43565.203125 137.53382873535156 3029.57275390625 139.0504608154297 8260.828125 139.08648681640625 3658.62841796875 147.0766143798828 374998.53125 147.11300659179688 12268.4140625 148.8184051513672 3442.46240234375 153.0660400390625 12647.8486328125 158.0927276611328 3239.509765625 164.0343475341797 5212.27734375 168.71359252929688 3619.834228515625 169.28750610351562 2971.123779296875 171.07655334472656 7448.14892578125 177.11245727539062 6606.0859375 181.0609130859375 6852.9443359375 185.05587768554688 12475.9384765625 198.08729553222656 3764.12109375 198.9060516357422 2895.4345703125 199.07168579101562 7031.4267578125 200.0545654296875 2802.252685546875 202.41183471679688 3413.437255859375 225.12767028808594 5104.1435546875 226.0825958251953 11073.4970703125 227.06687927246094 5523.9677734375 239.23724365234375 33078.140625 243.10906982421875 4180.60791015625 244.0932159423828 18838.6328125 256.2638854980469 75881.9375 261.11981201171875 10754.75390625 308.2591247558594 3256.15234375 322.2746887207031 4019.423583984375 325.2852783203125 4511.45166015625 339.30108642578125 4232.34228515625 349.28546142578125 3496.259033203125 349.3222961425781 7404.9873046875 353.2803955078125 39650.125 367.2958679199219 65780.4296875 367.3321838378906 85203.7421875 369.85736083984375 3030.679443359375 390.2990417480469 3070.516357421875 391.2959899902344 3294.7734375 419.29132080078125 8813.955078125 436.317138671875 3854.330322265625 437.3013000488281 56055.6328125 464.3135070800781 5955.20751953125 465.2964782714844 11484.51953125 482.3227844238281 10072.060546875 482.3597106933594 10190.7421875 485.4693298339844 3306.20556640625 499.2823486328125 4377.017578125 499.3858642578125 94480.7578125 499.40478515625 6235.07275390625 500.34771728515625 3432.083251953125 500.38458251953125 23581.89453125 522.7081909179688 3482.138671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA7 PEPMASS=499.385437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA7 SCANS=1403 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-001j-9700300000-e5a74846246a64ab9186 MS2_EXPLAINED_INTENSITY=0.796 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.487422943115234 17038.677734375 56.04956817626953 3558.715087890625 56.40424728393555 3087.439208984375 57.069950103759766 17632.654296875 58.71025466918945 2729.06787109375 61.765132904052734 3347.568115234375 63.84066390991211 3562.937744140625 67.0542984008789 9036.02734375 69.06996154785156 6372.13134765625 70.02880096435547 35591.73828125 71.08558654785156 12489.091796875 72.92882537841797 2910.0166015625 73.0284652709961 4037.986328125 75.06764221191406 2736.779296875 76.11927032470703 2753.51611328125 79.05429077148438 7429.6640625 81.03348541259766 7074.27490234375 81.06980895996094 6807.2802734375 83.08552551269531 5498.87890625 84.08082580566406 494069.59375 85.06482696533203 4308.64306640625 85.10122680664062 4672.07373046875 85.84748840332031 2997.704345703125 87.05535125732422 133172.328125 88.03938293457031 34584.76953125 89.05976104736328 9903.3125 91.05431365966797 23902.806640625 95.08564758300781 14600.201171875 98.02373504638672 4071.393798828125 99.2216796875 3138.260986328125 100.1663818359375 4119.8818359375 101.10738372802734 6797.1875 103.0543441772461 5166.49560546875 105.06999206542969 84348.0234375 106.07337188720703 4498.650390625 109.10127258300781 3438.6328125 111.09169006347656 9358.7744140625 111.38336944580078 3168.462646484375 115.0503158569336 3600.0732421875 119.08549499511719 4998.69580078125 120.26090240478516 2780.056884765625 123.08067321777344 6291.51611328125 125.00772094726562 2962.659912109375 127.6826400756836 3006.93603515625 129.10243225097656 184782.296875 130.08644104003906 87340.1640625 133.08609008789062 5080.71044921875 139.08697509765625 4501.4296875 147.08055114746094 67784.359375 147.0919952392578 4560.48974609375 147.11294555664062 143626.0 147.7274169921875 3501.114990234375 153.09115600585938 6217.025390625 158.69956970214844 3371.95361328125 161.76589965820312 3062.06396484375 169.90277099609375 3234.80517578125 177.11241149902344 3056.840576171875 178.60682678222656 2957.74755859375 180.11325073242188 3481.52978515625 184.1081085205078 10999.216796875 189.24732971191406 3212.55078125 198.10951232910156 3175.48291015625 207.54933166503906 3338.5732421875 208.1081085205078 4922.69189453125 209.0923614501953 16497.802734375 222.1273193359375 3425.926025390625 226.11895751953125 21891.046875 239.2373046875 8591.177734375 244.12913513183594 8361.50390625 256.26409912109375 3938.050048828125 261.1560974121094 11750.15234375 289.2017822265625 3372.21923828125 307.8092041015625 2835.490234375 322.3100280761719 6370.2578125 325.28570556640625 5376.154296875 345.0014953613281 2808.138916015625 353.28021240234375 21646.806640625 367.33197021484375 3016.538330078125 464.3466796875 3211.325927734375 468.8428649902344 2913.964111328125 481.3743591308594 10319.8515625 482.3587646484375 12686.9736328125 499.3857421875 327660.09375 499.4040222167969 2808.85791015625 499.41143798828125 4290.705078125 500.3872985839844 4032.930419921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA8 PEPMASS=518.358887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(34)31-24(22-26(30)33)28(35)32-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=ZNZNIYMDXCWBGW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA8 SCANS=2599 ADDUCT=[M+H]+ EXACTMASS=517.35157 FORMULA=C29H47N3O5 SPLASH=splash10-0079-9411000000-47c0624d9f37321a332d MS2_EXPLAINED_INTENSITY=0.94 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 3940.160888671875 57.0699577331543 27917.912109375 59.06045913696289 20261.8671875 60.080867767333984 26682.2734375 62.19801330566406 2937.880859375 67.05426025390625 15553.1796875 69.06993865966797 7698.1611328125 69.40193939208984 2939.39404296875 70.0288314819336 46132.1484375 70.065185546875 17008.72265625 71.0855941772461 16846.65234375 74.18114471435547 2864.17236328125 80.56986999511719 3443.207275390625 81.06997680664062 12026.6513671875 83.08563232421875 8281.09375 85.10125732421875 6591.390625 87.05535888671875 271118.125 88.03941345214844 9044.0498046875 91.0543212890625 15751.873046875 93.06990051269531 3407.31494140625 95.08562469482422 16417.521484375 97.27310180664062 3061.277587890625 98.02376556396484 7068.52392578125 98.06257629394531 2760.4990234375 103.05438995361328 12563.1748046875 109.10140228271484 7895.896484375 115.05036163330078 11120.7724609375 120.08094787597656 113159.8515625 127.38752746582031 2758.932861328125 128.3636932373047 2850.573974609375 130.06533813476562 6746.853515625 131.04920959472656 5142.06494140625 133.06118774414062 4164.8623046875 137.13272094726562 4245.294921875 137.86805725097656 2913.924560546875 138.10340881347656 2785.929931640625 139.14845275878906 3479.7333984375 144.08087158203125 3196.99267578125 156.80020141601562 3322.18798828125 166.08641052246094 32500.486328125 172.0758514404297 24715.76953125 175.0869140625 5225.134765625 182.06019592285156 8521.73828125 189.1024932861328 12555.01953125 193.994873046875 3503.201416015625 200.07069396972656 14365.890625 217.09754943847656 17353.525390625 219.11305236816406 3810.9345703125 221.09210205078125 3469.3505859375 221.22669982910156 3310.963623046875 234.12423706054688 6523.494140625 239.23703002929688 40482.671875 245.09230041503906 6840.54833984375 256.2640686035156 5610.59521484375 256.6431884765625 2886.0703125 260.48382568359375 3002.038818359375 325.2853088378906 21475.4296875 353.28021240234375 83208.9765625 386.0276184082031 3212.61865234375 455.3271484375 55478.12109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWA9 PEPMASS=468.343236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)27-20(19-22(26)29)24(31)28-18-15-16-21(28)25(32)33/h20-21H,2-19H2,1H3,(H2,26,29)(H,27,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=ZHGCKGPPIVVJMZ-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWA9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWA9 SCANS=2253 ADDUCT=[M+H]+ EXACTMASS=467.33592 FORMULA=C25H45N3O5 SPLASH=splash10-00di-9001000000-ffa58d2d7f3949250283 MS2_EXPLAINED_INTENSITY=0.8791 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.179588317871094 2958.394287109375 54.03171157836914 3113.69091796875 54.96052932739258 2773.24755859375 56.03219985961914 2846.32373046875 57.06996154785156 7164.55712890625 65.82828521728516 2936.954833984375 68.0495376586914 2951.88232421875 68.53287506103516 3102.081298828125 70.0651626586914 898713.8125 70.06758117675781 3850.646484375 70.06781005859375 3620.255859375 71.06852722167969 31964.134765625 71.08560943603516 3799.072021484375 73.02840423583984 4644.724609375 73.15495300292969 2825.4091796875 73.33011627197266 2895.97705078125 74.15597534179688 2802.728759765625 75.73299407958984 2700.502685546875 84.04441833496094 4368.4951171875 84.08085632324219 4156.2880859375 85.10127258300781 5536.0205078125 86.096435546875 8054.68505859375 89.05976104736328 14777.7666015625 91.05431365966797 5436.43798828125 94.81549835205078 2813.36328125 95.26272583007812 2974.858154296875 98.09645080566406 8233.203125 102.05499267578125 6420.56494140625 105.04476928710938 3460.432373046875 105.06991577148438 45118.1953125 110.07140350341797 4428.19677734375 113.37029266357422 3352.630126953125 121.0649642944336 9847.8759765625 132.34559631347656 2740.1826171875 133.0859375 3637.644287109375 137.1250762939453 3208.457275390625 162.18276977539062 2736.542236328125 170.0575408935547 3476.835693359375 177.11245727539062 2708.04541015625 201.67601013183594 3111.496826171875 204.1152801513672 3111.393798828125 221.18325805664062 3724.208984375 229.60707092285156 3273.447998046875 231.09783935546875 15092.0888671875 243.3966827392578 2842.417724609375 269.0860900878906 3039.3408203125 307.4273681640625 2879.363525390625 308.2951354980469 110300.1015625 309.298828125 16348.43359375 336.29010009765625 59770.28515625 337.29302978515625 14049.6103515625 394.2770080566406 2716.18896484375 402.156982421875 3256.381103515625 411.3578186035156 12763.275390625 412.2265625 2907.889404296875 426.1583557128906 3281.06787109375 469.3270568847656 16834.044921875 469.3823547363281 3096.039794921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAA PEPMASS=472.338013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAA SCANS=1818 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-001i-9810100000-afbedc1e5c75c9979c0c MS2_EXPLAINED_INTENSITY=0.9513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.338417053222656 3363.689208984375 56.049556732177734 20032.177734375 57.06996536254883 30209.892578125 58.16621780395508 3339.481201171875 60.04447555541992 176996.90625 63.78163528442383 2973.542236328125 67.05428314208984 6449.31201171875 69.06997680664062 5175.3935546875 70.02886962890625 9052.22265625 70.0652084350586 8185.32568359375 70.7365493774414 3559.120849609375 71.0855712890625 18165.787109375 74.72038269042969 2695.172119140625 78.93071746826172 2830.64990234375 80.38055419921875 2863.228759765625 81.06991577148438 7553.49658203125 83.06044006347656 75058.6015625 83.08562469482422 5954.05322265625 84.04444885253906 415049.5 84.08084869384766 117572.8828125 85.02848052978516 7565.341796875 85.10123443603516 3243.7138671875 88.03939819335938 5441.47998046875 88.07574462890625 7686.06689453125 89.05976867675781 3356.41259765625 89.36640167236328 2833.2568359375 95.08560180664062 12123.7333984375 98.06029510498047 2916.48388671875 101.07106018066406 51663.39453125 101.10737609863281 3298.0634765625 102.0550765991211 19453.783203125 104.0054702758789 2569.3837890625 104.25254821777344 3155.390380859375 105.06599426269531 6591.99755859375 106.05003356933594 6193.916015625 109.1011962890625 4073.326904296875 116.0344009399414 11716.9501953125 118.06478881835938 2791.6484375 124.07756042480469 3425.658447265625 125.0710678100586 4064.751708984375 126.05520629882812 6176.68017578125 129.06594848632812 9153.3984375 129.10244750976562 66437.9296875 130.04672241210938 7003.759765625 130.050048828125 288996.5 130.08642578125 7495.62841796875 147.07656860351562 369203.40625 147.1128692626953 6713.7373046875 153.06591796875 4496.24951171875 171.07666015625 4584.236328125 181.06106567382812 6481.74609375 198.0874786376953 6080.609375 199.07168579101562 18917.361328125 216.09811401367188 12418.1533203125 217.08203125 13353.865234375 234.10841369628906 16128.0654296875 239.2373046875 4957.7919921875 256.2638854980469 93348.546875 258.3579406738281 2840.29638671875 280.26361083984375 6255.00634765625 297.291259765625 3477.015625 308.259033203125 8833.66796875 322.2747497558594 6156.78271484375 326.2693786621094 10831.1015625 339.30047607421875 4385.4072265625 367.2957763671875 52319.578125 367.3323974609375 13698.2392578125 394.47955322265625 3010.15576171875 437.301513671875 14914.404296875 454.3281555175781 49651.82421875 454.3639221191406 6803.615234375 472.3296203613281 14872.3369140625 472.37530517578125 33394.01171875 473.30914306640625 8733.615234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAB PEPMASS=472.338165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAB SCANS=1903 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-0019-9411200000-73c1e587f884a5a3d74b MS2_EXPLAINED_INTENSITY=0.9046 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543327331543 3540.324951171875 56.049537658691406 18242.71875 57.06991195678711 22777.75 60.044471740722656 20582.318359375 60.79106521606445 2871.00146484375 60.89823913574219 2684.781005859375 67.05432891845703 9506.435546875 68.39707946777344 2641.3427734375 69.06993103027344 5652.60498046875 70.02883911132812 37697.53125 71.08560943603516 26701.107421875 72.75880432128906 2848.14501953125 74.06014251708984 27513.8125 76.41563415527344 3047.689208984375 81.06996154785156 9989.2490234375 81.40718841552734 2989.60107421875 81.85726928710938 3344.868408203125 83.06051635742188 12238.1357421875 83.08561706542969 6351.74365234375 84.0444564819336 65914.8984375 84.0808334350586 47645.9375 85.10128021240234 13899.3388671875 87.05358123779297 6258.00830078125 87.05537414550781 221388.796875 87.05714416503906 6971.33984375 88.03943634033203 15504.05078125 90.65669250488281 2766.088134765625 91.48458099365234 2659.065673828125 94.78662109375 3116.926513671875 95.08561706542969 18720.935546875 98.02375793457031 5720.068359375 98.57527923583984 2802.64013671875 100.15621185302734 3022.517333984375 101.0710220336914 7197.4970703125 102.05511474609375 19854.4765625 107.95763397216797 2931.58984375 109.10149383544922 4539.3525390625 115.05048370361328 8908.7314453125 120.06573486328125 20358.025390625 129.06590270996094 6646.15673828125 129.1024627685547 22173.37890625 130.05007934570312 60946.7890625 133.06143188476562 2942.501953125 136.0393524169922 19745.30859375 143.08218383789062 3419.530517578125 147.07656860351562 44052.6171875 153.066162109375 3837.341796875 154.0501251220703 5508.37451171875 157.06085205078125 3024.574462890625 162.39234924316406 3069.519287109375 164.03433227539062 3963.982666015625 171.07666015625 19095.322265625 172.36810302734375 3147.544189453125 175.07164001464844 4081.636962890625 176.264404296875 2980.59765625 182.04510498046875 5905.17236328125 199.07177734375 8182.15380859375 216.09812927246094 24686.119140625 217.0823516845703 16964.435546875 218.99217224121094 2766.4931640625 227.38710021972656 3745.519775390625 239.2372283935547 28955.365234375 256.26336669921875 13726.8056640625 287.70233154296875 3934.20751953125 314.0398254394531 3618.345947265625 325.28558349609375 15045.138671875 326.2699279785156 3900.15283203125 353.2801513671875 66810.78125 365.2805480957031 6583.380859375 367.2964782714844 4559.19287109375 367.3328857421875 5638.41259765625 402.5126953125 3070.76904296875 409.3064880371094 6445.15478515625 437.30133056640625 24286.234375 454.2090759277344 2802.76025390625 454.3280029296875 53909.5703125 455.31195068359375 19889.19140625 472.27691650390625 6723.3583984375 472.3277587890625 17364.357421875 472.37481689453125 21425.203125 496.8998107910156 3236.634033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAC PEPMASS=557.369765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(37)34-26(21-28(32)36)30(38)35-27(31(39)40)20-23-22-33-25-18-16-15-17-24(23)25/h15-18,22,26-27,33H,2-14,19-21H2,1H3,(H2,32,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=NSHKCVXFDYQRDS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAC SCANS=1782 ADDUCT=[M+H]+ EXACTMASS=556.36247 FORMULA=C31H48N4O5 SPLASH=splash10-03di-2902010000-e2a6e0c748fb59f6db03 MS2_EXPLAINED_INTENSITY=0.8842 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.930145263671875 22699.0703125 63.13874435424805 3446.692138671875 65.78353881835938 3538.31201171875 67.47991943359375 3613.675537109375 68.049560546875 12087.96875 71.0855484008789 7767.35888671875 73.580078125 3905.985595703125 77.53440856933594 3658.1083984375 79.05413055419922 3622.686767578125 81.04476165771484 27550.4609375 81.06977081298828 4231.54736328125 82.05256652832031 8842.43359375 83.06043243408203 366976.78125 83.17164611816406 4099.46630859375 84.08080291748047 5906.0810546875 89.05970001220703 22910.82421875 91.0525894165039 6203.96435546875 91.05431365966797 90053.8046875 93.04290008544922 6187.36962890625 93.04480743408203 266664.21875 95.06046295166016 134145.328125 95.25627136230469 3732.891845703125 103.05445098876953 4739.91357421875 105.07000732421875 31677.66015625 107.04925537109375 4352.12353515625 110.07128143310547 2481377.25 110.07625579833984 9037.9755859375 110.0776596069336 7510.9609375 111.05540466308594 15403.7373046875 111.07469940185547 18861.080078125 119.04928588867188 48783.73046875 121.06490325927734 15594.46484375 123.04434204101562 3758.086181640625 133.08604431152344 13696.6298828125 134.07171630859375 5055.99755859375 136.0758514404297 188835.109375 138.0662841796875 4938.3818359375 139.0500946044922 5221.5263671875 156.07261657714844 6962.31005859375 156.07688903808594 493337.0 156.0804901123047 3633.01806640625 177.11228942871094 6249.9794921875 209.00418090820312 4148.740234375 215.63128662109375 5746.9755859375 228.1131591796875 13972.37109375 254.3024139404297 4424.01318359375 273.13482666015625 7875.66552734375 295.2741394042969 4830.79931640625 301.12933349609375 13525.818359375 319.14031982421875 43754.6875 332.3064880371094 6328.8779296875 348.287353515625 9697.755859375 348.30126953125 294637.53125 376.296142578125 497762.75 377.2989501953125 6641.02392578125 394.3065185546875 25470.66796875 418.35577392578125 4511.544921875 500.69671630859375 4266.4501953125 505.96136474609375 4007.7041015625 539.359619140625 45359.47265625 557.2620849609375 6653.42041015625 557.3700561523438 541359.3125 557.4140625 8054.1083984375 558.3728637695312 13578.525390625 570.0970458984375 3853.2099609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAD PEPMASS=470.358981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H47N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)27-20(18-21(26)29)24(31)28-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,30)(H,28,31)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=XLUIJOMZBVRRHH-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAD SCANS=2508 ADDUCT=[M+H]+ EXACTMASS=469.35157 FORMULA=C25H47N3O5 SPLASH=splash10-0079-9201100000-fa881cb15485d2015a1f MS2_EXPLAINED_INTENSITY=0.9731 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.878074645996094 3120.90380859375 55.05428695678711 28995.72265625 57.06991958618164 46779.9453125 67.05428314208984 17497.693359375 69.06988525390625 14270.982421875 70.02877807617188 63666.80078125 70.06507873535156 14270.8720703125 71.08555603027344 37756.58984375 72.08080291748047 242366.03125 74.02364349365234 9435.5693359375 76.54566955566406 3018.39013671875 80.01304626464844 4084.302734375 81.06993865966797 18566.66796875 82.0652084350586 5232.5888671875 83.08560180664062 15304.91015625 83.5630111694336 3063.455322265625 84.08087921142578 5223.21875 85.10120391845703 21930.609375 87.02339935302734 2949.494140625 87.05531311035156 470604.40625 88.03929138183594 18264.181640625 88.07572174072266 3114.435546875 89.54471588134766 2890.932861328125 95.08558654785156 29158.42578125 96.0807876586914 5632.015625 97.1012191772461 11793.044921875 98.02365112304688 20625.78515625 98.06014251708984 4471.38037109375 99.09175109863281 13441.0732421875 99.16426849365234 2877.04736328125 103.79542541503906 2550.10546875 105.0698471069336 12173.09765625 106.07343292236328 4319.01953125 109.10134887695312 18248.345703125 110.02375030517578 20185.529296875 112.65081024169922 2936.57275390625 115.05020141601562 18601.599609375 118.08635711669922 30457.9375 123.11700439453125 5222.16845703125 124.0758056640625 12827.357421875 125.13269805908203 3542.4453125 127.0866470336914 18572.5625 133.0609130859375 36034.77734375 133.08580017089844 4943.66455078125 133.648193359375 3762.882080078125 137.13265991210938 8436.6650390625 141.10232543945312 44568.7109375 151.148193359375 4081.507568359375 152.0707550048828 34132.421875 169.0972442626953 28595.876953125 186.12396240234375 6427.673828125 198.0765838623047 5633.10791015625 209.58602905273438 2731.134033203125 215.10276794433594 4501.4365234375 221.22698974609375 4443.9482421875 230.37539672851562 3034.0107421875 232.12930297851562 8983.98828125 234.366943359375 3660.837646484375 239.23707580566406 67147.3515625 255.05352783203125 3155.203857421875 256.26373291015625 13556.5009765625 257.24786376953125 3797.125244140625 290.8139343261719 2844.1025390625 310.3105163574219 6227.46142578125 325.28515625 35186.203125 335.2698669433594 3944.119384765625 336.2900085449219 3233.0302734375 338.3055114746094 8087.8408203125 353.26800537109375 3008.600830078125 353.2800598144531 180946.515625 365.8154296875 2944.17333984375 407.3097229003906 6058.185546875 407.32696533203125 139418.1875 471.326171875 4702.56103515625 496.3734130859375 3003.166259765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAE PEPMASS=501.317078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)26-20(18-23(31)32)24(33)27-19(25(34)35)16-17-22(29)30/h19-20H,2-18H2,1H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=WQPAXWWREXIWBU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAE SCANS=1861 ADDUCT=[M+H]+ EXACTMASS=500.30977 FORMULA=C25H44N2O8 SPLASH=splash10-001s-9701000000-d4c36329626568fe4e31 MS2_EXPLAINED_INTENSITY=0.9268 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.21498489379883 2889.09130859375 54.72593688964844 3246.611572265625 55.01796340942383 3528.709228515625 55.054351806640625 4833.65966796875 56.049560546875 10333.8759765625 57.06993865966797 17099.40625 60.08481979370117 2753.123779296875 60.16972351074219 3326.822509765625 60.638240814208984 3127.762451171875 60.876930236816406 2890.77734375 67.03783416748047 3089.014404296875 67.05432891845703 6317.31298828125 69.0336685180664 3849.48681640625 69.07001495361328 7952.75390625 70.02881622314453 17513.271484375 71.08565521240234 9878.8671875 74.02381896972656 5004.85595703125 79.0543212890625 4391.79296875 80.30699157714844 3455.167236328125 81.0699691772461 13062.609375 83.08557891845703 4283.72607421875 84.04447937011719 244400.96875 84.08084106445312 17915.482421875 85.02851867675781 9596.8740234375 85.04796600341797 5589.22265625 85.06488037109375 4229.47705078125 87.055419921875 8058.115234375 88.0394058227539 165451.953125 91.0543441772461 14079.265625 95.08567810058594 5638.21533203125 97.10125732421875 4674.4921875 100.9062728881836 2850.39111328125 102.05510711669922 133912.890625 105.07001495361328 4595.80712890625 107.08564758300781 3773.00634765625 109.0649185180664 2940.798095703125 109.10140228271484 3466.577392578125 111.08060455322266 3837.823486328125 129.10247802734375 8218.509765625 130.05006408691406 51518.3203125 130.06060791015625 2760.851806640625 130.8955078125 3062.24853515625 133.10134887695312 3478.532958984375 136.03944396972656 16187.921875 139.05039978027344 4545.65673828125 144.66648864746094 3346.2421875 147.07691955566406 5981.1396484375 147.0806121826172 40841.5546875 148.06063842773438 149408.1875 148.06451416015625 4568.16845703125 151.13951110839844 2738.70703125 153.09104919433594 4731.93017578125 157.0610809326172 3444.216796875 164.7662811279297 3109.3955078125 165.09092712402344 2948.6474609375 171.1016845703125 11915.267578125 174.77423095703125 2984.6767578125 185.0559844970703 8126.58154296875 189.11245727539062 6706.41357421875 211.34132385253906 3083.086669921875 245.07693481445312 3671.98876953125 263.0880432128906 8710.419921875 326.26898193359375 3480.630859375 326.288330078125 4476.34033203125 340.285400390625 7746.74462890625 347.1793212890625 2957.55029296875 354.2642822265625 21129.240234375 368.2797546386719 34594.5546875 368.3359069824219 3833.91357421875 419.28887939453125 2982.019287109375 481.977783203125 3866.784423828125 495.7645263671875 2818.417724609375 501.35003662109375 3692.8974609375 501.38739013671875 13846.6513671875 527.0113525390625 3377.650634765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAF PEPMASS=429.29588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C22H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)24-18(16-20(26)27)22(30)23-17-21(28)29/h18H,2-17H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)/t18-/m0/s1 INCHIAUX=FBBCGNBNQKIOBZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAF SCANS=2019 ADDUCT=[M+H]+ EXACTMASS=428.28864 FORMULA=C22H40N2O6 SPLASH=splash10-000i-9101000000-4c357118a36e21e1f063 MS2_EXPLAINED_INTENSITY=0.8344 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.64484786987305 2551.4130859375 55.528568267822266 2697.711669921875 57.06992721557617 12518.3515625 57.20652770996094 2998.641357421875 63.09901428222656 2864.204833984375 63.65858459472656 3120.457275390625 69.06987762451172 3167.18212890625 70.02873992919922 13637.05078125 71.08555603027344 5298.3876953125 72.08088684082031 4814.89599609375 72.93922424316406 3457.600830078125 73.04679870605469 3553.898681640625 74.02367401123047 3445.879638671875 74.06010437011719 5457.14990234375 76.03939056396484 9073.3544921875 79.83841705322266 3105.6669921875 80.7131576538086 3098.083984375 81.06990814208984 5404.5126953125 82.11184692382812 2693.139404296875 82.39378356933594 2793.598388671875 82.41805267333984 2811.37939453125 84.08080291748047 3293.719970703125 85.0396957397461 8414.177734375 85.10124969482422 6493.21630859375 88.03751373291016 6582.06396484375 88.03935241699219 232173.09375 89.15788269042969 2750.91162109375 95.08565521240234 5214.5478515625 106.7798080444336 2970.797607421875 109.10128021240234 5145.2919921875 110.02377319335938 22953.423828125 114.07360076904297 3175.916015625 131.04518127441406 3441.508056640625 134.0449676513672 6642.3076171875 138.38775634765625 3455.059814453125 145.06103515625 4438.70263671875 156.02928161621094 4917.33203125 171.5637664794922 3170.64404296875 173.0558319091797 7375.859375 191.0665740966797 7926.85986328125 220.7006378173828 2932.646484375 239.23716735839844 4576.9091796875 273.0188903808594 3087.573974609375 296.2587585449219 8342.263671875 316.0902404785156 3155.082275390625 326.26922607421875 5755.52587890625 331.8205871582031 3230.356689453125 354.2641296386719 41349.08203125 364.72796630859375 2886.994384765625 426.5619812011719 2725.98828125 429.3184814453125 15409.3349609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAG PEPMASS=509.333374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)29-21(17-24(32)33)25(34)30-22(26(35)36)16-20-18-27-19-28-20/h18-19,21-22H,2-17H2,1H3,(H,27,28)(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=IZXAUPUWAPWFQP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAG SCANS=1707 ADDUCT=[M+H]+ EXACTMASS=508.32609 FORMULA=C26H44N4O6 SPLASH=splash10-03di-2902010000-fe3c7c323019564b13f9 MS2_EXPLAINED_INTENSITY=0.8367 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 6850.93798828125 56.5927734375 9457.9873046875 57.0699462890625 6351.34912109375 62.958614349365234 3512.34375 65.19580078125 2936.8759765625 66.59437561035156 3640.39501953125 67.05426788330078 2922.943359375 71.0855484008789 4582.453125 76.30023956298828 2843.173095703125 81.04475402832031 6507.6337890625 81.07000732421875 3172.9912109375 82.05267333984375 4270.84228515625 83.06041717529297 97989.6875 85.10127258300781 3632.820556640625 88.03935241699219 7915.00244140625 88.89281463623047 2979.363037109375 89.47090911865234 2895.171875 90.72564697265625 3449.918701171875 93.04479217529297 85114.9921875 95.06047058105469 45215.25 95.085693359375 4666.10009765625 99.32526397705078 3004.029052734375 110.07139587402344 908697.1875 111.06842041015625 4744.55615234375 111.07469940185547 20220.625 125.12821197509766 2778.408203125 130.17942810058594 2534.451171875 130.90560913085938 2941.776611328125 132.2965850830078 2929.4248046875 156.07688903808594 69148.5703125 181.10838317871094 2876.3916015625 189.91600036621094 2999.545166015625 190.0614013671875 8869.587890625 192.55799865722656 2869.268798828125 205.91525268554688 2891.5283203125 207.08758544921875 4047.162841796875 253.09356689453125 10452.4423828125 263.3373107910156 2885.614990234375 271.1040344238281 28022.66015625 312.8927917480469 3138.0849609375 348.28729248046875 5080.8310546875 348.3010559082031 109732.6875 349.3042297363281 10406.3193359375 376.2961730957031 170834.90625 377.299560546875 10369.0537109375 394.306396484375 5682.47021484375 473.22723388671875 3068.468017578125 491.3236083984375 27650.32421875 492.3271179199219 3329.675048828125 509.33349609375 216101.296875 509.3516540527344 11277.59765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAH PEPMASS=485.35849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAH SCANS=2647 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-00di-9301000000-d22dff8218f6ac08788a MS2_EXPLAINED_INTENSITY=0.9642 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03861618041992 3590.819091796875 55.05428695678711 83448.03125 56.049530029296875 27601.990234375 57.05738830566406 10956.2255859375 57.069942474365234 18878.828125 58.447998046875 3466.742919921875 59.01850891113281 3314.237060546875 62.578514099121094 3207.012939453125 66.0687255859375 2600.665283203125 67.05420684814453 5723.65185546875 70.06520080566406 26294.615234375 70.37797546386719 3406.8681640625 71.08556365966797 14496.5009765625 72.08081817626953 870809.125 72.08313751220703 4600.59716796875 72.0845947265625 2685.309814453125 77.5793685913086 3186.4677734375 81.06986999511719 7100.474609375 82.52978515625 3476.873291015625 84.04443359375 423677.34375 84.08069610595703 3483.49755859375 85.02848052978516 12237.591796875 85.10122680664062 3915.359375 86.09647369384766 12078.291015625 89.05957794189453 3899.75146484375 93.34354400634766 3022.4638671875 95.08560180664062 9972.267578125 96.48994445800781 3527.952880859375 97.10121154785156 3283.137451171875 100.87763214111328 2999.91259765625 102.05506134033203 308817.0 102.05760192871094 4970.69580078125 102.05818176269531 4592.64306640625 108.91516876220703 2960.184326171875 110.47340393066406 2900.7109375 111.48710632324219 2766.385986328125 112.72200775146484 3278.377197265625 118.08641052246094 30147.6328125 130.05001831054688 35851.57421875 132.10202026367188 5051.4697265625 133.0861053466797 4032.37841796875 134.33653259277344 3130.991943359375 138.09141540527344 3015.758056640625 147.07664489746094 4521.2880859375 148.05665588378906 4922.90625 148.06056213378906 179331.453125 158.61260986328125 3302.863525390625 172.4861602783203 3028.106201171875 183.11289978027344 6126.24560546875 229.11817932128906 6564.21044921875 260.4336242675781 3162.3994140625 283.56524658203125 3185.479736328125 310.31072998046875 105881.296875 338.3056945800781 98826.4296875 340.2851867675781 23354.5703125 368.2799072265625 104368.40625 433.39617919921875 3315.469970703125 472.122802734375 2817.97705078125 485.3592529296875 3328.095458984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAI PEPMASS=485.35849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAI SCANS=2871 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9200000000-7303de1650286f74f352 MS2_EXPLAINED_INTENSITY=0.9672 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054256439208984 3769.56494140625 57.069950103759766 20671.5234375 64.54898071289062 3027.27734375 67.05435180664062 7061.72705078125 67.31964874267578 2676.48779296875 67.64672088623047 2859.16357421875 68.25367736816406 3349.101318359375 69.06990814208984 34975.26171875 70.02877807617188 40400.25 70.065185546875 52884.3984375 71.08563232421875 13087.6943359375 72.080810546875 8115.263671875 73.02848052978516 5083.33447265625 77.61418151855469 2881.3603515625 81.06993103027344 7207.037109375 83.08560943603516 4849.9375 84.04448699951172 4117.84375 85.03974151611328 4584.9990234375 85.10122680664062 6971.744140625 86.09647369384766 434309.90625 88.03935241699219 495677.21875 89.05973815917969 6211.716796875 89.87258911132812 2953.440185546875 95.08558654785156 11710.2841796875 96.08078002929688 3372.459716796875 98.0237808227539 7885.755859375 110.02369689941406 11211.9345703125 113.1074447631836 12467.919921875 115.91886901855469 3176.01416015625 117.81916809082031 2893.941162109375 119.66181182861328 3103.286865234375 129.14202880859375 2614.045166015625 132.10205078125 329607.1875 133.08604431152344 4744.23681640625 136.2764892578125 2862.060791015625 141.10226440429688 11280.68359375 156.1018829345703 6074.90771484375 166.0862579345703 6425.4619140625 201.1236114501953 18039.521484375 212.09153747558594 7002.15283203125 215.52249145507812 2845.699951171875 221.6443634033203 3049.991455078125 223.0492401123047 2847.70068359375 227.386962890625 3112.065673828125 229.1179962158203 3536.47998046875 239.23635864257812 3151.364990234375 239.90391540527344 3014.323974609375 241.87936401367188 3361.75830078125 247.12863159179688 12436.4560546875 308.2944030761719 6205.79296875 326.2687072753906 10675.3076171875 336.2889099121094 4952.62939453125 354.2640686035156 102235.0859375 354.2840270996094 3993.165771484375 364.3955993652344 2918.338134765625 421.3409118652344 8620.27734375 443.12237548828125 3125.01953125 485.24951171875 4245.87158203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAJ PEPMASS=500.369263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAJ SCANS=1684 ADDUCT=[M+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-0f89-9511030000-209ab959dfa8ea3fa3a0 MS2_EXPLAINED_INTENSITY=0.8067 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.92334747314453 3399.156005859375 54.10835647583008 3176.5517578125 55.0543098449707 7139.3896484375 55.59677505493164 4046.57275390625 55.598018646240234 25383.95703125 56.049560546875 26892.048828125 57.0699462890625 35121.1796875 60.044471740722656 93014.3359375 60.055660247802734 26890.865234375 67.0543212890625 18828.26953125 69.0699462890625 12465.005859375 70.02883911132812 13973.33203125 70.06520080566406 234863.234375 71.04923248291016 16058.7431640625 71.08563232421875 25775.80078125 72.0289306640625 2678.50537109375 72.08085632324219 19876.408203125 74.00859069824219 3011.018310546875 74.02375793457031 8321.826171875 74.05998229980469 4972.21142578125 75.4669189453125 3026.64697265625 81.06995391845703 16136.75 83.06045532226562 111268.0078125 83.08563232421875 5960.42724609375 84.04446411132812 283712.0625 84.04682159423828 3908.314208984375 84.08084869384766 416241.9375 85.02848052978516 7806.576171875 85.04782104492188 4822.41796875 85.07608032226562 6656.9638671875 85.08422088623047 7598.30859375 85.10127258300781 10653.857421875 87.05532836914062 14066.3125 88.03938293457031 77641.390625 88.07572174072266 8901.96875 89.05984497070312 5015.806640625 90.91610717773438 3307.55615234375 93.30329132080078 2655.137451171875 95.06047058105469 10694.712890625 95.08565521240234 20926.0625 97.07608795166016 17134.2421875 97.10142517089844 5237.26416015625 98.06026458740234 4991.88720703125 100.05076599121094 4831.84814453125 101.07109832763672 38134.7109375 101.10743713378906 7495.1005859375 102.05506896972656 4010.647705078125 102.09147644042969 4624.767578125 103.56500244140625 2872.579833984375 104.42829132080078 2740.435546875 105.07000732421875 25566.37109375 106.05005645751953 4096.61083984375 106.07316589355469 4757.22314453125 106.42266082763672 3093.243408203125 109.10140991210938 6351.00048828125 111.09185028076172 9438.8720703125 112.07584381103516 6543.9765625 112.08709716796875 48230.96484375 113.07103729248047 6954.38330078125 114.1027603149414 10274.3837890625 115.08673095703125 28874.69921875 116.03433227539062 4363.15185546875 116.07079315185547 40565.00390625 129.06610107421875 13964.7587890625 129.10244750976562 273199.9375 130.05006408691406 111467.6640625 130.06124877929688 8745.8662109375 130.0865020751953 9291.552734375 130.09774780273438 13690.8154296875 130.1058349609375 4338.13671875 133.0861358642578 3765.002197265625 134.0449981689453 11740.5166015625 135.14532470703125 3249.9873046875 136.0393524169922 3691.03955078125 139.08670043945312 7467.74462890625 147.0765838623047 114790.9453125 147.1129608154297 11353.556640625 148.08001708984375 5183.31640625 158.09259033203125 44337.65625 169.605224609375 3244.96337890625 175.1192169189453 48840.99609375 179.08648681640625 2883.014404296875 185.05599975585938 3878.076171875 185.09231567382812 5846.126953125 199.1191864013672 4709.080078125 203.1031951904297 5292.5576171875 208.79495239257812 3123.70849609375 227.0668182373047 6050.58154296875 237.826171875 3313.863037109375 239.23709106445312 5307.7421875 244.0933074951172 10645.9970703125 245.0770263671875 16495.859375 245.1250457763672 5047.80419921875 249.82310485839844 3058.34912109375 256.2638244628906 126715.609375 257.2677307128906 8650.244140625 262.1402282714844 4644.90673828125 322.2749328613281 5301.0390625 339.3013916015625 10681.55078125 349.322265625 13707.1806640625 354.2652282714844 4663.06494140625 354.3016052246094 4697.94921875 367.2959289550781 77017.28125 367.33221435546875 64078.05078125 368.2995300292969 4204.5556640625 368.3367919921875 9278.70703125 369.8577575683594 4228.91259765625 395.33856201171875 3932.54052734375 413.3500061035156 9283.5791015625 438.3059387207031 5055.498046875 447.7437744140625 4014.8349609375 482.3723449707031 3404.815185546875 500.3319091796875 13052.3486328125 500.34326171875 8462.3720703125 500.3822021484375 542142.4375 501.385498046875 6568.8359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAK PEPMASS=482.358823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAK SCANS=2281 ADDUCT=[M-H2O+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-00di-9003000000-175af192f6fd70eba420 MS2_EXPLAINED_INTENSITY=0.934 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.927799224853516 3099.571044921875 55.05434799194336 3301.714111328125 55.20244598388672 2897.14990234375 57.069923400878906 55297.6796875 58.76615524291992 3111.38232421875 59.04922866821289 4719.70751953125 59.312015533447266 2930.7802734375 59.98237609863281 2848.538330078125 63.044891357421875 2823.256103515625 66.11161804199219 2666.44482421875 67.41503143310547 2810.9736328125 69.06985473632812 5591.126953125 70.0624771118164 3614.12255859375 70.06275939941406 5401.7802734375 70.06512451171875 1458560.75 70.06755065917969 4347.125 70.06805419921875 5240.92822265625 71.06848907470703 2937.719482421875 71.08558654785156 38344.48828125 75.55253601074219 3098.568603515625 80.83282470703125 3736.533447265625 81.95532989501953 2951.308837890625 84.04436492919922 14817.7080078125 84.0808334350586 4201.0615234375 85.10122680664062 25320.07421875 89.0581283569336 5424.9189453125 89.05976104736328 81143.921875 110.07145690917969 4150.4365234375 113.13263702392578 4902.13134765625 120.2779769897461 2910.03515625 121.25184631347656 2957.017822265625 122.24613952636719 2866.216796875 130.04995727539062 19746.71484375 133.08604431152344 48396.3203125 141.39669799804688 3046.626220703125 147.0764923095703 11714.3408203125 147.70152282714844 3055.127197265625 172.82278442382812 3093.87548828125 172.971435546875 3077.590087890625 177.1122283935547 22272.716796875 195.12269592285156 5068.6005859375 201.65757751464844 3024.879638671875 227.1027374267578 5632.529296875 234.81826782226562 3058.166748046875 244.12924194335938 27799.908203125 261.9157409667969 2933.600341796875 271.2634582519531 2818.42578125 283.1752624511719 43182.8515625 308.2950134277344 310453.3125 309.2978515625 3985.4677734375 315.2899169921875 4931.18505859375 322.0072326660156 3799.43994140625 336.2899475097656 292602.125 336.3037414550781 4287.4716796875 353.3168640136719 4133.7158203125 360.2532958984375 2788.265380859375 363.562255859375 3138.4072265625 377.32525634765625 2948.4326171875 392.28924560546875 3320.21826171875 436.3551330566406 3228.0859375 465.3789367675781 44527.91015625 482.35955810546875 29960.033203125 482.39605712890625 9043.13671875 494.5086669921875 3143.176513671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAL PEPMASS=519.342896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAL SCANS=2678 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-00di-0900000000-68555dd7dfa6c8289951 MS2_EXPLAINED_INTENSITY=0.9022 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951095581055 3191.97265625 57.06991958618164 6874.79296875 62.92656707763672 3034.03955078125 64.8994369506836 2544.06591796875 74.02372741699219 7964.626953125 74.74040985107422 3251.847900390625 80.64183044433594 2750.327880859375 86.09638214111328 3865.0947265625 87.05528259277344 4237.12939453125 93.06993865966797 10680.8212890625 103.05431365966797 23106.380859375 107.0587158203125 2999.399658203125 120.0809097290039 449381.15625 121.0843276977539 11377.251953125 134.04473876953125 3600.833984375 136.90419006347656 3293.22998046875 142.185302734375 2990.845703125 152.65902709960938 2731.709228515625 166.05331420898438 4004.690673828125 168.049072265625 4175.2822265625 169.45376586914062 3351.194091796875 170.851318359375 2726.037353515625 190.6986083984375 2776.50244140625 195.54994201660156 3447.376708984375 203.24203491210938 3043.200927734375 358.3105773925781 29640.28515625 383.8935241699219 2956.761474609375 386.3060607910156 16307.4501953125 400.26885986328125 3011.16748046875 402.1957702636719 3085.770751953125 432.355712890625 2876.08984375 440.9306640625 3567.524169921875 462.3536376953125 2765.446044921875 462.76666259765625 2999.88720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAM PEPMASS=519.343135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAM SCANS=2753 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-00dr-2900050000-7609943187cf01b398f0 MS2_EXPLAINED_INTENSITY=0.5287 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.819271087646484 12657.30078125 60.108306884765625 2692.28857421875 68.64913940429688 3364.648681640625 71.69883728027344 2917.70458984375 72.08084106445312 21464.58203125 77.56253051757812 2914.845947265625 79.73487854003906 2742.650634765625 88.03929901123047 18762.462890625 89.04266357421875 3058.089599609375 89.05970001220703 7532.3359375 91.05426788330078 34059.390625 92.0575942993164 8102.25341796875 97.62825775146484 2811.83154296875 98.60604095458984 2875.57763671875 104.60970306396484 3117.080810546875 105.06989288330078 13222.001953125 118.0650863647461 3738.44189453125 118.08637237548828 8039.4951171875 119.04938507080078 21264.8515625 120.05272674560547 3719.063720703125 120.08092498779297 33047.70703125 120.10859680175781 2523.8798828125 121.0843505859375 13556.0283203125 123.05293273925781 4402.1650390625 131.86679077148438 3222.47216796875 133.0858612060547 3052.294921875 136.0758514404297 143652.3125 137.07920837402344 54050.859375 146.25799560546875 3264.923828125 151.04795837402344 18020.751953125 152.0319061279297 9762.560546875 154.92071533203125 2889.597900390625 166.0865478515625 16432.998046875 167.08958435058594 7541.98388671875 169.05850219726562 17414.11328125 189.59759521484375 2773.34619140625 189.7145538330078 2901.29052734375 206.1720428466797 3120.4521484375 206.83297729492188 2416.244384765625 217.56741333007812 2745.461669921875 234.17337036132812 3196.3359375 256.26324462890625 2801.984375 353.8835754394531 4125.3720703125 360.79132080078125 3080.50537109375 374.30560302734375 5724.7685546875 375.3089904785156 17678.609375 402.29986572265625 3125.180908203125 403.3043518066406 9415.2705078125 407.2882080078125 21489.794921875 520.3724365234375 252983.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAN PEPMASS=486.353882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(19-23(29)30)24(31)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,29,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=JERDZSWLKBXROM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAN SCANS=1987 ADDUCT=[M+NH3+H]+ EXACTMASS=468.31994 FORMULA=C25H44N2O6 SPLASH=splash10-001i-9811100000-64a10a40fb690da71f6f MS2_EXPLAINED_INTENSITY=0.9566 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.065372467041016 3024.62060546875 55.05424499511719 3708.59033203125 56.049537658691406 57441.46875 57.03356170654297 6293.7451171875 57.06992721557617 22815.294921875 58.06516647338867 4382.2734375 67.05431365966797 9278.642578125 70.065185546875 6322.681640625 71.08556365966797 14628.2958984375 73.46072387695312 3418.183349609375 74.06010437011719 250723.328125 74.52244567871094 2684.145751953125 81.0699234008789 9711.90625 83.06044006347656 93515.3984375 83.08553314208984 4057.11083984375 83.80756378173828 2814.062255859375 84.04444885253906 516537.4375 84.08084106445312 115894.03125 85.02845001220703 5206.80517578125 85.10128784179688 6672.5205078125 86.78338623046875 3043.1318359375 88.07579803466797 8873.7373046875 91.63421630859375 3500.430419921875 95.08565521240234 20369.701171875 96.37244415283203 2989.17578125 99.39402770996094 2758.16650390625 101.07105255126953 63071.609375 102.05509185791016 22787.427734375 102.09156799316406 5920.08984375 109.10131072998047 4759.1572265625 111.78873443603516 3117.00927734375 112.0393295288086 2773.769775390625 112.07592010498047 3550.499267578125 118.2218017578125 3175.96728515625 120.06568145751953 13014.3291015625 129.06594848632812 12901.166015625 129.10243225097656 60392.8984375 130.05003356933594 377188.15625 130.08633422851562 5574.51416015625 131.92776489257812 3186.6259765625 133.06101989746094 6203.42236328125 140.07080078125 4727.89599609375 147.07656860351562 518248.3125 147.11297607421875 6084.39892578125 157.22935485839844 2889.549072265625 169.75900268554688 3062.550048828125 170.04481506347656 10454.0712890625 212.10321044921875 4892.9599609375 213.08718872070312 12496.7197265625 230.11366271972656 9546.1669921875 231.09779357910156 6362.484375 248.1240692138672 10307.875 256.2637634277344 106510.640625 262.8538818359375 3274.899658203125 294.2799987792969 5176.82666015625 312.2899475097656 14940.91015625 322.27459716796875 14179.814453125 339.3004455566406 11992.9208984375 340.2848205566406 19261.34375 360.19818115234375 3110.349609375 367.2956237792969 66226.7734375 367.331787109375 12970.4404296875 378.2000732421875 3039.190185546875 393.32501220703125 3147.01806640625 405.71954345703125 3221.34521484375 420.2695007324219 3454.756103515625 451.3166198730469 17177.28515625 468.3432312011719 42756.41796875 468.3784484863281 19213.2890625 469.32763671875 2991.90625 486.2915344238281 5726.60986328125 486.3907165527344 32273.546875 487.32550048828125 5654.1083984375 487.3613586425781 7209.2275390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAO PEPMASS=459.306549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)24-18(16-21(28)29)22(30)25-19(17-26)23(31)32/h18-19,26H,2-17H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=POWOLNGPLPZRDR-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAO SCANS=1873 ADDUCT=[M+H]+ EXACTMASS=458.2992 FORMULA=C23H42N2O7 SPLASH=splash10-03dr-9111000000-3114b1892dbb52da54a9 MS2_EXPLAINED_INTENSITY=0.879 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.830535888671875 3190.015869140625 50.96761703491211 3087.573486328125 52.53152847290039 2535.3837890625 57.0699577331543 13103.9609375 58.23674774169922 2452.851806640625 59.562618255615234 2747.4541015625 60.04446029663086 170892.546875 60.63089370727539 3191.387939453125 61.971622467041016 2666.02685546875 68.0496597290039 2642.196044921875 68.06034088134766 2887.40234375 69.06983184814453 3322.241455078125 70.02882385253906 15089.294921875 70.4028091430664 2950.11572265625 71.08563232421875 9608.22265625 71.96196746826172 2945.17431640625 74.02375030517578 12927.638671875 81.06996154785156 5838.40869140625 84.08087921142578 7622.099609375 85.08415222167969 3533.851318359375 87.05534362792969 6478.77734375 88.03936767578125 114036.109375 89.05990600585938 4522.72509765625 99.68254852294922 2638.7177734375 106.05004119873047 20359.591796875 116.03436279296875 10126.7333984375 116.93025207519531 3062.945068359375 117.66156005859375 2952.6455078125 121.96144104003906 2866.666748046875 129.10244750976562 4620.61083984375 133.06094360351562 3977.26708984375 134.0448760986328 20557.341796875 140.03448486328125 6710.798828125 141.51597595214844 2989.53125 148.34976196289062 3531.7763671875 155.56500244140625 2948.799560546875 203.06631469726562 18647.376953125 221.07705688476562 8007.712890625 243.70111083984375 2940.188720703125 250.8309326171875 2998.115234375 263.7278137207031 2738.593017578125 280.26373291015625 4894.380859375 290.9895935058594 3336.6279296875 295.9468994140625 3160.75732421875 298.274169921875 12326.1298828125 310.2744445800781 6138.857421875 326.26947021484375 37374.58203125 354.2640686035156 19296.537109375 375.3472900390625 2865.013427734375 375.56707763671875 3015.725341796875 441.2960205078125 24971.197265625 459.330322265625 4043.36083984375 466.04766845703125 3202.867919921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAP PEPMASS=473.322021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAP SCANS=2009 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-00ei-9401100000-430d467b4630ebcdfb41 MS2_EXPLAINED_INTENSITY=0.9341 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.59031295776367 2843.59326171875 50.772701263427734 3145.2490234375 56.0495491027832 36854.9765625 57.069969177246094 18536.244140625 57.55936813354492 2809.953369140625 60.04446792602539 71065.609375 63.50898361206055 3083.358154296875 66.6624984741211 3034.76904296875 67.05431365966797 4941.248046875 68.71961212158203 2582.25439453125 69.0699691772461 3402.52978515625 70.02883911132812 12716.01171875 71.08562469482422 6897.86181640625 74.02371978759766 6161.197265625 74.06010437011719 144993.03125 77.88275909423828 3001.529052734375 81.06993103027344 8393.408203125 83.08563995361328 4125.51318359375 84.04446411132812 127553.8046875 84.04608917236328 6089.53271484375 84.0808334350586 8802.9716796875 85.10126495361328 5064.203125 87.05537414550781 9992.0 88.03938293457031 112654.71875 90.80242156982422 3037.893310546875 91.05431365966797 23178.9921875 94.62611389160156 3035.005615234375 95.08560943603516 5831.63916015625 96.04460144042969 5216.6005859375 96.7674789428711 2943.158447265625 102.05509185791016 95321.125 106.0499267578125 4747.404296875 116.03456115722656 7160.14892578125 120.06570434570312 66100.296875 129.1024627685547 4456.53955078125 130.05006408691406 41810.30078125 133.0609893798828 15665.4794921875 133.65866088867188 4438.89013671875 134.0448760986328 4187.60107421875 136.0395965576172 4578.41162109375 138.05508422851562 9918.7138671875 148.0606231689453 58107.59765625 148.21328735351562 3229.036376953125 157.06085205078125 3857.994140625 167.3147735595703 2840.98046875 168.06558227539062 3822.074951171875 169.64102172851562 2756.79052734375 171.07664489746094 7877.52490234375 182.61090087890625 3276.56201171875 199.07127380371094 4190.19921875 217.08218383789062 34396.46875 217.4187774658203 2927.196044921875 235.09303283691406 4251.5810546875 280.2638854980469 3713.171142578125 308.25921630859375 3899.8837890625 312.2900085449219 11682.388671875 326.2695007324219 9413.013671875 340.284912109375 20482.884765625 341.2885437011719 3149.1669921875 354.26409912109375 19505.998046875 368.2795104980469 17602.087890625 437.3017272949219 6374.9228515625 455.2510986328125 3602.95068359375 455.3119201660156 49118.69921875 455.3315124511719 4108.484375 473.25811767578125 3878.47265625 473.31036376953125 5727.40380859375 473.3796691894531 4085.327392578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAQ PEPMASS=473.322113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAQ SCANS=1952 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-01qa-9710100000-4d01e5177243ab1b1208 MS2_EXPLAINED_INTENSITY=0.9225 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.736000061035156 2813.155029296875 52.082786560058594 2667.14404296875 55.054298400878906 3532.133544921875 56.049537658691406 10600.603515625 57.06996154785156 19987.564453125 60.044456481933594 261469.6875 62.899539947509766 2646.9248046875 63.049896240234375 2908.627197265625 65.3553237915039 2784.579345703125 67.05430603027344 9627.248046875 68.3304443359375 3047.87744140625 70.02874755859375 5369.41357421875 70.09940338134766 2459.833251953125 71.08560180664062 10106.2392578125 74.06004333496094 6136.0439453125 81.0699234008789 6988.705078125 84.04443359375 208798.484375 84.08087921142578 12944.0546875 85.02848052978516 4542.14501953125 85.10128021240234 4620.58740234375 87.0553207397461 19053.974609375 89.7276611328125 3239.5361328125 91.05426788330078 18942.513671875 92.98193359375 2779.330810546875 95.0855712890625 7662.22998046875 96.04451751708984 5099.2177734375 99.21002197265625 3669.156005859375 101.03626251220703 2663.737548828125 102.0550765991211 85961.9296875 106.08985900878906 3179.61572265625 106.68153381347656 2757.09619140625 110.06038665771484 3515.852294921875 126.05535125732422 4173.1513671875 129.1023406982422 4983.9833984375 130.05001831054688 84193.171875 135.68960571289062 3019.5556640625 138.05516052246094 9966.0546875 147.0765838623047 6866.08447265625 148.06056213378906 281241.625 154.04995727539062 3813.22265625 169.65155029296875 3199.3603515625 170.04513549804688 4067.048828125 171.07656860351562 4043.060546875 188.26376342773438 3317.501953125 199.0716094970703 7757.3232421875 205.6507110595703 2918.1689453125 217.08216857910156 9814.318359375 235.0925750732422 19691.8671875 239.23727416992188 3693.06201171875 239.42886352539062 3209.35546875 250.30517578125 2938.590576171875 258.3908996582031 3007.53857421875 270.1935119628906 3171.853759765625 280.2636413574219 8279.8369140625 282.9070129394531 2941.863037109375 298.2744140625 17029.76953125 308.2586669921875 8060.8896484375 319.4069519042969 3292.9208984375 326.26922607421875 34113.890625 328.3509826660156 3012.663330078125 354.2838134765625 6178.173828125 355.4362487792969 2866.913330078125 359.5517272949219 3559.7763671875 455.3118896484375 47541.0390625 455.3307800292969 4999.6474609375 473.30902099609375 15217.681640625 473.3453063964844 8184.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAR PEPMASS=471.342804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H46N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-20(18-22(29)30)24(31)27-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=YAGGXOAXHYUJTK-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAR SCANS=2606 ADDUCT=[M+H]+ EXACTMASS=470.33559 FORMULA=C25H46N2O6 SPLASH=splash10-00ri-9200000000-7a5d877d1e278a097bd9 MS2_EXPLAINED_INTENSITY=0.9005 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.707977294921875 2754.354736328125 52.13358688354492 2834.837158203125 52.885250091552734 3113.3369140625 55.05430221557617 16238.435546875 57.03364181518555 3556.9990234375 57.06997299194336 10958.9619140625 57.69934844970703 3176.739990234375 62.24012756347656 2653.310546875 62.47283172607422 3261.564453125 65.18370056152344 2873.822265625 65.64348602294922 2641.77099609375 67.05424499511719 3165.800537109375 68.21101379394531 2884.32861328125 68.69418334960938 3338.637451171875 69.06996154785156 4017.41259765625 70.02886199951172 16054.2099609375 71.08558654785156 9985.029296875 72.0808334350586 215464.796875 81.06986999511719 3951.31787109375 84.04446411132812 3426.982421875 85.10120391845703 4767.9140625 86.95328521728516 3167.798583984375 88.03750610351562 4473.0830078125 88.03937530517578 263360.625 89.05980682373047 6628.1748046875 89.7523422241211 2802.50439453125 91.0799331665039 2710.76806640625 92.81129455566406 2558.287109375 94.65625762939453 2986.49072265625 95.08563995361328 3345.345947265625 99.09181213378906 8113.41748046875 110.02386474609375 5198.1396484375 110.49921417236328 2851.64111328125 113.30543518066406 2721.718994140625 118.08644104003906 134909.328125 127.08702087402344 5604.08984375 142.08648681640625 3301.79345703125 152.07083129882812 6238.77294921875 173.09225463867188 3347.916015625 183.9526824951172 2519.41162109375 187.10780334472656 9339.638671875 194.65945434570312 2607.83056640625 198.0762939453125 2597.180908203125 203.1440887451172 2753.389892578125 215.1033172607422 3499.92138671875 226.51963806152344 2860.171875 233.113525390625 5461.998046875 237.6363067626953 2950.27978515625 326.2696228027344 10385.7421875 354.264404296875 51338.5234375 380.1286926269531 2788.6435546875 471.1054382324219 3472.608154296875 471.32574462890625 19460.615234375 471.3665466308594 2946.906494140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAS PEPMASS=515.332825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(16-18-23(30)31)25(34)28-21(26(35)36)17-19-24(32)33/h20-21H,2-19H2,1H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=BFSJHBBYAYIGRG-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAS SCANS=1941 ADDUCT=[M+H]+ EXACTMASS=514.32542 FORMULA=C26H46N2O8 SPLASH=splash10-0f89-9701000000-9a1f625be76493b6b9da MS2_EXPLAINED_INTENSITY=0.8982 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.406925201416016 2658.5400390625 55.86378479003906 2799.135986328125 56.04954528808594 30102.99609375 57.0699462890625 10944.787109375 59.65406799316406 3190.06396484375 60.50209426879883 3363.91552734375 67.05432891845703 6096.82373046875 69.04570007324219 2824.5966796875 70.065185546875 19104.650390625 70.52560424804688 3405.7138671875 71.06851196289062 6243.3154296875 71.08558654785156 10365.44921875 71.2238540649414 3093.5302734375 74.06011962890625 5862.06787109375 84.04296875 2701.893310546875 84.0444564819336 442131.15625 84.08088684082031 24385.75 85.02851104736328 10166.736328125 85.08415222167969 5332.0546875 85.10120391845703 3588.349365234375 85.19559478759766 3334.53271484375 89.05980682373047 9482.3720703125 89.35089111328125 2922.50439453125 90.4814453125 3195.36669921875 95.08573150634766 4255.7255859375 95.7552261352539 3230.084228515625 95.78411102294922 3138.25390625 96.60969543457031 3105.19970703125 96.72488403320312 3396.20556640625 102.05191802978516 3665.290283203125 102.05508422851562 288333.71875 104.54076385498047 2795.2265625 129.1023406982422 6468.17919921875 130.05006408691406 54153.10546875 139.11358642578125 3198.2958984375 147.07676696777344 3612.709228515625 148.0606231689453 118379.8515625 148.06455993652344 4934.4443359375 161.9989471435547 3082.97705078125 163.01304626464844 2812.556640625 175.84683227539062 3334.31396484375 181.93328857421875 2838.302734375 203.2358856201172 3259.190185546875 241.08206176757812 7254.712890625 256.2646484375 5407.05126953125 259.0930480957031 7185.0244140625 277.4127197265625 3151.55126953125 340.2850646972656 28786.017578125 353.36181640625 3151.034912109375 368.2798767089844 94015.84375 375.5977478027344 2870.540771484375 385.696533203125 3013.7353515625 395.9791259765625 2936.01318359375 429.6695861816406 3177.630126953125 515.3577270507812 7898.560546875 515.4006958007812 36639.36328125 515.4415283203125 2979.566162109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAT PEPMASS=514.348755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H47N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)28-20(17-19-24(32)33)25(34)29-21(26(35)36)16-18-22(27)30/h20-21H,2-19H2,1H3,(H2,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=NQJFSSZTVZZYNF-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAT SCANS=1786 ADDUCT=[M+H]+ EXACTMASS=513.3414 FORMULA=C26H47N3O7 SPLASH=splash10-03e9-9511050000-0eb6f5f237dca37e7aff MS2_EXPLAINED_INTENSITY=0.7215 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.7014045715332 3787.964599609375 55.05428695678711 6816.16357421875 56.04954147338867 72895.1328125 57.069950103759766 60889.41796875 57.155330657958984 59728.06640625 58.065128326416016 5683.3681640625 59.04915237426758 4772.02392578125 60.05569076538086 56304.6171875 67.0543212890625 21999.017578125 68.04956817626953 8536.328125 69.06993865966797 10086.89453125 70.06519317626953 471203.125 70.06668853759766 7558.8369140625 70.06697082519531 4484.34912109375 71.04920196533203 25688.759765625 71.08560180664062 46088.421875 72.08086395263672 40503.56640625 74.06011962890625 218618.640625 74.06150817871094 7298.7333984375 75.96641540527344 3993.34130859375 81.06995391845703 16169.3076171875 82.29469299316406 5174.35986328125 82.5338134765625 3825.541748046875 83.06045532226562 191052.265625 83.08561706542969 14751.427734375 84.0425796508789 2238.7783203125 84.0444564819336 553948.25 84.08084869384766 208323.03125 85.02851867675781 9718.572265625 85.07609558105469 15915.0908203125 85.08421325683594 5847.61767578125 85.10128784179688 22252.20703125 87.07931518554688 4388.080078125 88.07572174072266 21209.072265625 88.30912017822266 4071.00439453125 89.05976104736328 17281.931640625 95.06044006347656 30876.970703125 95.08566284179688 33256.40234375 97.07612609863281 23226.458984375 98.06018829345703 8664.1689453125 98.07145690917969 12963.572265625 99.54702758789062 3931.34912109375 100.05066680908203 11200.369140625 101.07107543945312 52356.765625 102.0550537109375 69143.453125 102.091552734375 8511.8251953125 105.06996154785156 15441.1689453125 109.10139465332031 14143.4287109375 110.448974609375 3818.802978515625 112.08708953857422 118752.9921875 113.07115936279297 13697.1005859375 114.1026611328125 26851.294921875 115.08678436279297 57941.75 116.07080841064453 87075.859375 120.06556701660156 6647.52392578125 121.06498718261719 5181.48486328125 123.11701965332031 5715.75732421875 126.0665054321289 5118.2529296875 129.06602478027344 17123.29296875 129.10243225097656 152326.0 130.050048828125 152826.25 130.08642578125 10825.3515625 130.09762573242188 41827.4140625 130.10572814941406 8655.34765625 133.0860595703125 7719.15234375 141.06585693359375 4583.8037109375 144.07691955566406 6354.87353515625 147.07659912109375 147866.78125 147.080322265625 8375.2373046875 147.1129913330078 13636.2138671875 148.0607452392578 17283.251953125 150.1028289794922 5484.09423828125 157.10853576660156 8399.943359375 158.09255981445312 89754.34375 175.11419677734375 4936.86962890625 175.11911010742188 102199.671875 187.23126220703125 4827.87548828125 198.08746337890625 7487.166015625 201.45907592773438 4373.92041015625 202.38677978515625 4363.17236328125 220.5184326171875 4058.373779296875 224.718017578125 4761.47900390625 226.70228576660156 4209.392578125 239.23707580566406 5546.921875 241.0818328857422 10088.171875 256.26385498046875 238304.609375 256.27276611328125 6460.9775390625 258.1090393066406 18288.31640625 259.0927734375 24008.037109375 259.1405944824219 11081.927734375 267.6247253417969 4324.12060546875 304.24310302734375 4820.3681640625 312.2913513183594 4594.3173828125 322.27423095703125 9615.0673828125 339.30096435546875 31010.576171875 340.2857360839844 7590.7685546875 349.32196044921875 7840.46044921875 354.3001708984375 5327.68603515625 356.4804382324219 4682.20556640625 367.2958679199219 206354.875 367.3319091796875 26532.716796875 368.27972412109375 10835.5478515625 378.3115539550781 7971.5146484375 395.33917236328125 15142.8994140625 413.3486328125 51036.0 413.7324523925781 3861.73681640625 415.60589599609375 4223.61767578125 452.35986328125 11064.572265625 456.7411193847656 3996.779052734375 469.5882873535156 4636.23291015625 482.6278076171875 4785.94677734375 496.38616943359375 12629.091796875 514.2210083007812 5830.3447265625 514.39697265625 1398945.0 514.4396362304688 18674.994140625 515.3999633789062 7010.814453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAU PEPMASS=523.349243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)30-22(16-17-25(33)34)26(35)31-23(27(36)37)18-21-19-28-20-29-21/h19-20,22-23H,2-18H2,1H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WZFNEKWMZRDMSX-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAU SCANS=1692 ADDUCT=[M+H]+ EXACTMASS=522.34174 FORMULA=C27H46N4O6 SPLASH=splash10-03di-2902020000-e8224c43f2e91eea26d2 MS2_EXPLAINED_INTENSITY=0.8433 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 25649.369140625 56.30758285522461 3412.5966796875 57.0699348449707 14247.3115234375 58.150054931640625 23318.853515625 66.70330810546875 3439.47900390625 67.05425262451172 6815.50927734375 68.04953002929688 10021.947265625 71.02342224121094 3345.861328125 71.08560180664062 8992.748046875 81.04479217529297 17382.259765625 82.05262756347656 12407.546875 83.04000091552734 3101.44775390625 83.06044006347656 251439.96875 84.04444885253906 83711.15625 84.08082580566406 26801.720703125 84.43524932861328 3333.930908203125 85.08412170410156 7815.3603515625 85.10112762451172 6785.35498046875 89.05980682373047 4539.45458984375 91.21418762207031 3197.525390625 93.0420150756836 3799.89697265625 93.04481506347656 182745.484375 95.06047058105469 94785.6796875 95.08562469482422 9151.974609375 96.063720703125 4448.35400390625 102.05508422851562 37296.921875 105.79385375976562 3104.025634765625 110.04024505615234 3950.8525390625 110.06372833251953 2844.279052734375 110.064697265625 3471.20166015625 110.06631469726562 6348.44677734375 110.0712890625 1962008.625 110.0765151977539 5579.51708984375 110.07732391357422 5272.5546875 111.05538940429688 9644.5146484375 111.0685806274414 4700.6865234375 111.07483673095703 47443.5234375 111.0774154663086 5678.3037109375 115.07392120361328 3369.923095703125 121.03990936279297 4163.9345703125 123.07693481445312 3694.74267578125 129.10235595703125 11206.61328125 138.06639099121094 7918.63232421875 144.15306091308594 3526.02978515625 145.5469512939453 3246.230224609375 148.08753967285156 4473.81396484375 156.076904296875 344715.875 156.08033752441406 4466.1875 157.0738525390625 3553.367919921875 157.08023071289062 14435.654296875 173.4256591796875 3140.3076171875 176.0818634033203 13857.0361328125 180.49366760253906 3244.956787109375 194.09298706054688 6956.69677734375 206.87852478027344 3486.228759765625 221.10350036621094 14123.98046875 222.08761596679688 4103.416015625 239.11375427246094 4993.04541015625 240.6039581298828 3613.593994140625 249.0985565185547 8306.73828125 267.1091003417969 18405.205078125 280.0088806152344 3747.4033203125 285.11944580078125 44713.5625 332.3055725097656 4789.53466796875 348.30126953125 243738.265625 348.3155212402344 6358.19873046875 349.30426025390625 10528.1943359375 355.7923278808594 3177.86669921875 360.25262451171875 3593.161376953125 376.29620361328125 370146.9375 377.29974365234375 37835.34765625 394.3075256347656 16580.357421875 440.3965759277344 3698.916259765625 454.7330017089844 3356.792236328125 505.3385009765625 41105.67578125 505.3594665527344 3878.908447265625 506.342041015625 4678.4501953125 523.2681884765625 5018.32275390625 523.3228759765625 11203.26953125 523.34912109375 490042.25 523.4026489257812 33563.8984375 524.3514404296875 6223.99072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAV PEPMASS=499.374237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAV SCANS=2861 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-000i-9302000000-0f1194aa7471d9e691a3 MS2_EXPLAINED_INTENSITY=0.9501 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951095581055 5303.8720703125 57.069908142089844 14912.900390625 57.176597595214844 3448.133544921875 60.0214958190918 3723.466552734375 61.337459564208984 3002.9501953125 62.45735549926758 2754.76220703125 62.73533630371094 3015.62353515625 65.67523193359375 2923.48291015625 67.05419158935547 4201.8779296875 67.92259979248047 3115.141845703125 69.06993103027344 97627.203125 71.0855484008789 9051.052734375 74.7647705078125 2853.11181640625 75.46198272705078 2795.94970703125 79.05427551269531 4218.845703125 80.46772766113281 3369.08984375 83.06043243408203 14386.6630859375 83.4773178100586 3207.287353515625 84.04442596435547 157490.09375 84.06377410888672 3289.7109375 84.08075714111328 4671.14404296875 85.0284423828125 4702.55224609375 85.04769134521484 3700.67529296875 85.10116577148438 5298.1123046875 86.09293365478516 2736.194580078125 86.09335327148438 4948.11865234375 86.096435546875 1231867.625 86.09951782226562 4574.029296875 86.10089874267578 3305.7841796875 87.04403686523438 6288.169921875 87.09981536865234 5082.4677734375 89.05976104736328 26424.521484375 91.05431365966797 4086.83251953125 95.08566284179688 7172.8994140625 101.07093811035156 3918.766845703125 102.0550537109375 50695.48828125 105.06996154785156 109973.4609375 106.07327270507812 7101.46142578125 109.98213195800781 3032.357666015625 116.51463317871094 2905.656982421875 118.46756744384766 3433.469970703125 121.06495666503906 3550.698486328125 124.87409973144531 3080.099609375 130.04998779296875 60406.64453125 130.05479431152344 3575.0087890625 130.8818817138672 3187.40869140625 133.0860595703125 8179.0380859375 133.79037475585938 3417.535400390625 133.9873809814453 3198.12255859375 141.0848388671875 3326.314208984375 147.0767059326172 6341.84326171875 147.0802764892578 5184.5947265625 147.2685546875 2869.884033203125 148.060546875 287497.6875 149.8040008544922 3286.860107421875 165.85765075683594 2776.427490234375 166.06040954589844 3129.58837890625 177.11244201660156 3600.2705078125 193.5789031982422 3244.37353515625 225.12777709960938 5315.4609375 243.13360595703125 4347.6708984375 256.26348876953125 7296.4404296875 257.2670593261719 14319.7353515625 261.14495849609375 9181.111328125 301.10150146484375 3289.30322265625 324.30816650390625 4998.13134765625 324.32635498046875 231700.03125 352.3211975097656 161680.453125 368.2989196777344 9300.81640625 515.421142578125 3393.124755859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAW PEPMASS=499.374146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAW SCANS=2936 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f89-9602000000-0cc3830636ceebddcd0c MS2_EXPLAINED_INTENSITY=0.9627 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.41815185546875 3193.890625 53.840335845947266 2818.737060546875 55.62892150878906 3322.99853515625 56.049537658691406 51896.48046875 57.069908142089844 17684.603515625 65.02114868164062 3149.937255859375 65.16449737548828 3070.650634765625 67.05419921875 3818.330810546875 67.0836410522461 2988.337158203125 69.06993865966797 18939.908203125 69.39134979248047 2992.56396484375 71.08558654785156 10529.845703125 72.060302734375 2748.4296875 72.09175109863281 3279.569580078125 76.08440399169922 2902.427490234375 81.06995391845703 6977.361328125 81.4583511352539 2892.59521484375 83.08553314208984 3337.354248046875 83.51652526855469 2568.071044921875 84.04442596435547 613826.5 84.08084106445312 3763.2197265625 85.02849578857422 19535.169921875 85.1012191772461 5192.146484375 85.36747741699219 2697.00048828125 85.8946304321289 2916.9052734375 86.09647369384766 301144.40625 89.0597915649414 17496.23046875 91.0542984008789 9713.0322265625 95.08562469482422 10326.8583984375 102.05506134033203 515624.28125 103.05435943603516 4992.75146484375 103.56088256835938 2910.05908203125 105.06997680664062 104080.78125 106.07344055175781 7381.4296875 121.06485748291016 3461.654296875 125.65719604492188 3094.829833984375 130.0501708984375 7361.62939453125 132.10203552246094 81043.703125 133.08609008789062 13864.7099609375 147.0772705078125 2854.986328125 147.08059692382812 6290.626953125 148.06044006347656 21835.931640625 150.7213897705078 3652.626953125 177.11233520507812 3466.744384765625 197.12890625 5198.5966796875 198.99362182617188 3184.62890625 202.86517333984375 2935.007568359375 206.42127990722656 2984.47412109375 238.5753936767578 4115.5625 243.13470458984375 8858.6435546875 248.01702880859375 3041.38037109375 253.91293334960938 3008.785400390625 256.2326965332031 3033.833984375 269.15435791015625 3164.476806640625 288.8737487792969 3362.73974609375 312.2225646972656 3362.10009765625 324.3265380859375 21350.5078125 340.2850341796875 50595.73828125 340.29681396484375 3673.4453125 352.32171630859375 14065.8310546875 360.9317321777344 3520.143798828125 368.2797546386719 200869.5 456.231689453125 3138.05810546875 499.2857666015625 4063.084716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAX PEPMASS=514.385315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(31)29-22(19-20-25(32)33)26(34)30-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=CXKPUZZIJQCJFK-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAX SCANS=1602 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-75bd329a3d7d4db9d65e MS2_EXPLAINED_INTENSITY=0.8297 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 45146.3984375 57.0699348449707 19575.02734375 57.15409469604492 24643.455078125 58.11077117919922 3479.08544921875 58.81353759765625 3330.607666015625 62.14812088012695 3423.6259765625 62.178707122802734 3635.701904296875 64.9245376586914 3352.56982421875 67.0543441772461 35046.0546875 69.06996154785156 16723.04296875 70.06521606445312 17882.61328125 71.08562469482422 11996.0625 77.85286712646484 3987.068115234375 81.0699462890625 11739.7021484375 82.85984802246094 4684.701171875 84.04446411132812 114559.8671875 84.06036376953125 5163.52392578125 84.07740020751953 5791.873046875 84.0808334350586 1549533.375 84.08373260498047 5619.56298828125 84.10066223144531 5102.912109375 85.0285415649414 7449.92041015625 85.06498718261719 5627.90234375 85.08422088623047 31854.375 89.05980682373047 9223.8388671875 94.48733520507812 3896.0244140625 95.04933166503906 4672.6103515625 95.08561706542969 12956.0107421875 96.08089447021484 6509.35546875 101.07109069824219 3849.7099609375 101.1075210571289 34973.734375 102.05510711669922 54816.546875 103.48746490478516 3538.4609375 103.542236328125 3439.51904296875 105.07002258300781 11113.552734375 109.101318359375 5143.00439453125 111.09194946289062 20026.51171875 112.07587432861328 18824.8828125 114.91557312011719 4833.3271484375 116.573974609375 3980.88720703125 118.3447494506836 3661.84912109375 129.10244750976562 1066427.625 130.05010986328125 20994.7109375 130.08644104003906 56836.58984375 130.10581970214844 17781.814453125 131.0534210205078 6018.20556640625 136.28321838378906 3575.08740234375 147.07656860351562 31587.642578125 147.113037109375 76699.2578125 148.06065368652344 21370.3125 148.0798797607422 5396.94287109375 175.8477783203125 3944.290771484375 190.83396911621094 3298.264892578125 195.11317443847656 5483.9599609375 197.49917602539062 3480.305908203125 208.53878784179688 4171.66064453125 213.12368774414062 3936.765380859375 227.3861846923828 4651.58837890625 240.1348114013672 4044.713134765625 255.44845581054688 4172.86279296875 256.26361083984375 6398.361328125 258.1450500488281 5651.857421875 259.12939453125 4991.0107421875 260.30755615234375 3724.044921875 276.1556701660156 27940.552734375 301.522705078125 3730.989990234375 322.31072998046875 10911.15625 349.3216857910156 47446.8125 367.33233642578125 393051.78125 367.34368896484375 3722.626953125 367.3484802246094 6025.837890625 368.28082275390625 5062.88232421875 368.3358154296875 27576.654296875 385.3424072265625 14408.48046875 400.9834899902344 3739.6357421875 401.092529296875 4175.232421875 478.36474609375 4678.16259765625 488.5782775878906 4729.98193359375 496.37457275390625 36606.69140625 497.3584289550781 8991.8193359375 514.3853149414062 535837.8125 514.4371337890625 25081.783203125 515.3883056640625 6518.0751953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAY PEPMASS=533.358631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=VMTRMCQPDZJEAC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAY SCANS=2781 ADDUCT=[M+H]+ EXACTMASS=532.35124 FORMULA=C30H48N2O6 SPLASH=splash10-00di-1901000000-33f0ceb8958ade8441b1 MS2_EXPLAINED_INTENSITY=0.9569 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069923400878906 7303.880859375 59.80634307861328 3137.3955078125 59.89539337158203 3110.5703125 60.91621017456055 3101.80712890625 69.06989288330078 3372.5439453125 71.08555603027344 4332.18310546875 74.98138427734375 3007.694091796875 76.58729553222656 2809.262451171875 78.83354187011719 3106.16552734375 79.05419921875 4240.67333984375 81.06986999511719 7234.439453125 84.04443359375 159346.0625 84.04685974121094 3479.744873046875 84.08084106445312 4882.05419921875 86.09650421142578 3895.194580078125 88.56053924560547 3088.45947265625 91.05430603027344 15374.2099609375 93.06993865966797 26137.962890625 95.0492172241211 6673.28125 95.08555603027344 6735.5126953125 101.75672912597656 3018.859375 102.0550537109375 98373.5078125 103.05431365966797 89378.953125 106.28226470947266 2644.08935546875 109.1011962890625 3377.7734375 110.07145690917969 5844.15234375 117.98966217041016 2876.151123046875 118.06507110595703 3469.195068359375 119.04937744140625 6531.3154296875 119.28877258300781 3853.971435546875 120.07505798339844 5063.85107421875 120.08088684082031 1273540.625 120.08588409423828 3573.647705078125 120.0863265991211 4138.49169921875 121.08426666259766 14356.529296875 124.54802703857422 3584.392822265625 130.05001831054688 34064.80078125 132.10206604003906 3718.601806640625 133.373779296875 2786.255859375 136.07582092285156 44881.33984375 142.10133361816406 2804.0947265625 144.0809783935547 4624.10009765625 144.1536102294922 2960.74169921875 148.06056213378906 151211.234375 166.08633422851562 24293.28515625 235.2081756591797 3133.7177734375 238.39109802246094 3176.77734375 295.12884521484375 8575.662109375 302.3873596191406 3105.45263671875 340.28515625 7755.15673828125 351.0875244140625 2905.5830078125 358.31072998046875 86121.9609375 363.5185852050781 3519.10595703125 368.2797546386719 28617.37890625 369.04473876953125 3215.712646484375 374.3056335449219 7196.2138671875 386.1621398925781 3459.198486328125 386.30572509765625 68761.75 402.300537109375 4062.00048828125 417.9641418457031 3794.049560546875 427.7401123046875 3273.99072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWAZ PEPMASS=483.342743 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(29)27-21(18-19-24(30)31)25(32)28-20-15-16-22(28)26(33)34/h21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=CKMKDSGELKOMGD-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWAZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWAZ SCANS=2356 ADDUCT=[M+H]+ EXACTMASS=482.33559 FORMULA=C26H46N2O6 SPLASH=splash10-00di-9002000000-a6a3e2cd6e58f21a85c4 MS2_EXPLAINED_INTENSITY=0.9371 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.873291015625 2882.501708984375 55.55881118774414 3050.668212890625 56.94173049926758 3538.346923828125 57.069969177246094 7014.63037109375 58.8892707824707 2762.07080078125 61.70991134643555 3091.39111328125 64.54557800292969 2859.476806640625 68.04966735839844 5513.7861328125 70.06232452392578 9288.6953125 70.06295013427734 12203.6123046875 70.06517028808594 1281192.375 70.72151184082031 3010.66015625 71.06854248046875 7454.0205078125 71.0855712890625 4665.951171875 71.26404571533203 2808.953857421875 72.80462646484375 2686.02099609375 74.82572937011719 2976.80712890625 81.06993103027344 6064.16845703125 85.10127258300781 4438.544921875 89.05976867675781 5708.96923828125 95.08558654785156 3895.87841796875 101.29251861572266 3055.66748046875 105.21878051757812 3561.79541015625 133.0860595703125 4109.3212890625 137.3463592529297 3158.783203125 141.55377197265625 2894.598876953125 177.112548828125 3550.53271484375 224.04664611816406 2759.73291015625 245.11355590820312 24704.587890625 257.7093505859375 3996.575927734375 270.4575500488281 2978.246826171875 273.8126525878906 2865.939208984375 308.278564453125 3822.880126953125 308.28521728515625 2173.324951171875 308.2950439453125 237423.390625 309.298583984375 6224.287109375 336.27838134765625 2357.7587890625 336.28997802734375 179174.03125 337.2938232421875 7227.869140625 364.8887939453125 2751.71044921875 400.9466552734375 3098.7861328125 419.2816467285156 2929.391845703125 483.3118591308594 3918.34130859375 483.343505859375 11152.26171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB0 PEPMASS=487.337708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29)26-20(17-18-22(30)31)24(32)27-23(19(2)28)25(33)34/h19-20,23,28H,3-18H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t19-,20+,23+/m1/s1 INCHIAUX=AAZNWJWMGVCURQ-QTEQDKRBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB0 SCANS=2104 ADDUCT=[M+H]+ EXACTMASS=486.3305 FORMULA=C25H46N2O7 SPLASH=splash10-0ff9-9502200000-f48c5bb99a0e97f66e20 MS2_EXPLAINED_INTENSITY=0.8514 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.15133285522461 8921.3408203125 56.049530029296875 64877.9375 57.033565521240234 9052.47265625 57.069881439208984 19312.65625 57.88669204711914 2833.208740234375 58.340572357177734 3337.36865234375 63.55282974243164 3340.682861328125 67.05426025390625 10046.28125 70.02883911132812 3062.119140625 71.08563232421875 16783.07421875 74.05809783935547 3720.4287109375 74.06009674072266 345040.03125 75.04407501220703 4413.48974609375 81.06607818603516 2931.35498046875 81.06995391845703 10205.541015625 82.06522369384766 2701.634033203125 83.0855712890625 6080.40087890625 84.04273986816406 7069.90087890625 84.0444564819336 310013.28125 84.08087158203125 9058.7119140625 85.02847290039062 10142.31640625 85.10122680664062 5384.40380859375 87.0553207397461 8542.6171875 88.03933715820312 8037.80615234375 91.05427551269531 11027.8408203125 92.05760192871094 6312.7060546875 95.08560180664062 11906.615234375 102.05506896972656 219473.78125 106.32034301757812 2785.552001953125 109.10139465332031 5005.4453125 116.81819152832031 2986.719482421875 117.04540252685547 3275.55419921875 118.469482421875 3085.0947265625 120.065673828125 33767.73828125 121.30506896972656 3292.7509765625 122.86486053466797 3085.51513671875 124.47605895996094 3250.135009765625 127.6067123413086 3362.464111328125 129.10235595703125 7245.4609375 130.05003356933594 67375.5078125 132.03256225585938 2685.445556640625 133.101318359375 16026.0517578125 134.10467529296875 8239.953125 134.6119384765625 2850.00244140625 134.91162109375 2748.83642578125 140.07086181640625 3735.503173828125 148.0605926513672 156189.375 151.38580322265625 2844.9345703125 170.04486083984375 4456.98291015625 197.75369262695312 3158.031982421875 209.26478576660156 3441.189697265625 213.08746337890625 16478.767578125 231.0977783203125 11262.64453125 233.04869079589844 3553.326171875 249.10850524902344 8202.0400390625 294.2792663574219 3237.440185546875 296.2589111328125 5256.6962890625 297.91314697265625 3454.4013671875 312.29010009765625 68046.1171875 322.27471923828125 8263.802734375 340.28485107421875 81203.15625 353.2804260253906 8125.359375 368.27996826171875 60259.16796875 410.87255859375 3104.6513671875 451.3174743652344 4485.16650390625 458.5743103027344 3119.958740234375 469.3277587890625 60761.5703125 469.3835144042969 4748.50537109375 487.2755126953125 4321.42529296875 487.3251037597656 7269.2177734375 487.36090087890625 201090.234375 487.38800048828125 3168.658447265625 487.3937072753906 4200.53515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB1 PEPMASS=572.369446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(36)34-27(20-21-30(37)38)31(39)35-28(32(40)41)22-24-23-33-26-18-16-15-17-25(24)26/h15-18,23,27-28,33H,2-14,19-22H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t27-,28-/m0/s1 INCHIAUX=OQUACVXCMFFWMQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB1 SCANS=2524 ADDUCT=[M+H]+ EXACTMASS=571.36214 FORMULA=C32H49N3O6 SPLASH=splash10-0ac0-2901110000-c12f3dd60ec4962000c6 MS2_EXPLAINED_INTENSITY=0.8112 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.60244369506836 6110.31494140625 67.87611389160156 2838.988525390625 70.0651626586914 45947.18359375 71.04924774169922 3897.001953125 71.08555603027344 6729.04638671875 72.080810546875 5341.828125 81.06999206542969 3931.69921875 84.04450225830078 14488.8330078125 84.08077239990234 8557.6279296875 85.10113525390625 5682.71728515625 85.18502807617188 2698.30029296875 89.05978393554688 15513.125 89.52819061279297 2775.184326171875 94.51329803466797 2950.568115234375 95.06040954589844 5478.7626953125 95.55341339111328 3158.745361328125 97.07621765136719 3222.392333984375 102.0274887084961 3015.1015625 105.06996154785156 11029.8720703125 112.08711242675781 15926.4833984375 112.17094421386719 3506.53662109375 115.05439758300781 5648.30078125 115.08678436279297 4388.2509765625 117.057373046875 4452.75634765625 118.06534576416016 3736.436279296875 118.69842529296875 3172.802978515625 128.87281799316406 2841.75634765625 129.1024169921875 5215.35009765625 130.04991149902344 3951.343017578125 130.06527709960938 41022.20703125 130.09774780273438 3173.019287109375 130.4112548828125 3106.10205078125 132.08090209960938 68980.921875 133.08592224121094 10481.044921875 140.03155517578125 2942.515380859375 140.08193969726562 4544.373046875 142.06515502929688 10470.1953125 142.9676971435547 2933.814697265625 144.08090209960938 7066.287109375 146.06024169921875 9861.4638671875 148.06065368652344 13938.9013671875 158.09237670898438 4859.23193359375 159.09178161621094 195445.71875 159.0961151123047 6812.28564453125 160.07566833496094 6716.59619140625 165.8211669921875 2708.647705078125 169.07614135742188 12273.2958984375 170.0601043701172 18362.27734375 187.08673095703125 27220.57421875 188.07061767578125 12128.384765625 235.34909057617188 2978.684326171875 288.92724609375 2960.704345703125 293.521484375 2958.269775390625 301.3260498046875 2974.339599609375 397.3215637207031 69617.1484375 407.30548095703125 3427.6025390625 413.349365234375 8872.9140625 422.7630920410156 3396.24267578125 425.316650390625 44543.40625 497.454833984375 2902.769775390625 572.4205932617188 104006.203125 573.4219360351562 3495.734619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB2 PEPMASS=549.353271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB2 SCANS=2038 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-000i-2900000000-f35e3bd973005944af4d MS2_EXPLAINED_INTENSITY=0.9626 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.77398681640625 2737.712646484375 67.05429077148438 5040.67236328125 71.08553314208984 4018.81005859375 76.24644470214844 2966.717041015625 76.4996109008789 2733.0029296875 77.61254119873047 3342.769775390625 81.06996154785156 7084.52392578125 83.06047821044922 11135.3125 83.54975891113281 2796.580810546875 84.04444885253906 108587.7890625 84.0807876586914 8482.2138671875 89.0598373413086 4761.408203125 90.29120635986328 3187.01904296875 91.05235290527344 4982.4716796875 91.0542984008789 276092.0 94.70079040527344 2975.196533203125 95.08565521240234 4650.837890625 102.05506896972656 25831.82421875 104.1673812866211 2803.583984375 107.04920959472656 6544.9619140625 109.06486511230469 6994.740234375 118.06534576416016 14949.962890625 119.04931640625 171952.671875 121.00211334228516 3281.741943359375 130.0500030517578 38831.4140625 136.0691375732422 4486.373046875 136.07583618164062 956735.0625 136.1963653564453 3070.859130859375 137.07916259765625 5009.6416015625 143.47586059570312 2999.287353515625 147.04440307617188 5171.74560546875 148.06057739257812 121628.4296875 156.4664306640625 3188.470458984375 174.5377655029297 3268.098388671875 176.0658416748047 3133.784423828125 190.2120819091797 3136.818603515625 231.62667846679688 3295.672607421875 240.98716735839844 2713.21826171875 278.992919921875 3037.240478515625 311.1241455078125 11624.9921875 351.0341796875 2971.247314453125 368.29925537109375 3480.8740234375 374.30560302734375 106193.0390625 402.3006286621094 49065.81640625 406.1786193847656 3636.84228515625 473.2982177734375 3090.1357421875 549.3619384765625 12699.712890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB3 PEPMASS=549.353577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB3 SCANS=2132 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-0f89-5901000000-ebb7714757445abf3938 MS2_EXPLAINED_INTENSITY=0.9321 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 71.08563995361328 7071.2470703125 72.36077117919922 2989.80224609375 84.04278564453125 4001.76025390625 84.0444564819336 295831.375 85.02848815917969 4780.9189453125 85.10128021240234 3434.09130859375 88.06700134277344 2880.5322265625 89.05976867675781 3329.775390625 91.05430603027344 45707.9453125 95.04931640625 8283.6552734375 95.08563995361328 3775.69970703125 100.03669738769531 2925.098876953125 101.77084350585938 3569.306640625 102.05508422851562 221298.703125 109.101318359375 3282.504150390625 110.07147216796875 4479.609375 119.04932403564453 40705.15234375 123.04428100585938 29059.236328125 123.04679107666016 3427.541748046875 133.03245544433594 3221.050537109375 136.07252502441406 7241.52099609375 136.0758819580078 162278.953125 146.11317443847656 3159.101318359375 147.0442352294922 10030.7333984375 148.0607147216797 13563.44140625 150.05865478515625 4535.64306640625 152.9204559326172 3124.97509765625 165.05477905273438 26970.931640625 176.47471618652344 2825.04052734375 181.26881408691406 3197.824462890625 182.08139038085938 80970.0859375 182.0864715576172 4826.6357421875 188.34629821777344 2790.13134765625 222.25686645507812 3249.240966796875 222.26361083984375 2659.573974609375 236.56817626953125 3562.295654296875 243.2577667236328 2760.159423828125 247.1082763671875 3830.732177734375 257.797119140625 2912.875 259.7442321777344 3315.213134765625 279.89349365234375 2759.891845703125 293.1138916015625 3504.149169921875 308.0054016113281 2937.545654296875 325.7081604003906 3073.402587890625 340.28582763671875 14845.5263671875 364.4395446777344 3387.531005859375 368.2799987792969 86794.21875 374.3058776855469 10981.6884765625 421.130126953125 2885.590087890625 465.2951354980469 3298.77978515625 500.9100341796875 3250.550537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB4 PEPMASS=522.36499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB4 SCANS=1512 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-08gi-3900010000-17c57108b1c17d44c169 MS2_EXPLAINED_INTENSITY=0.8666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 27526.0234375 57.0699577331543 13711.9638671875 58.04074478149414 11997.1767578125 58.04481887817383 6785.38671875 64.52877044677734 2973.315185546875 66.81889343261719 3354.04150390625 67.0542984008789 6498.66455078125 68.049560546875 5941.7197265625 69.791259765625 3591.555908203125 71.08565521240234 9337.1884765625 75.6592788696289 3469.875732421875 81.04476928710938 8012.56884765625 81.06996154785156 5415.07958984375 82.05265045166016 7768.333984375 83.05911254882812 2391.66162109375 83.06044006347656 185106.796875 84.04275512695312 4950.31591796875 84.04324340820312 3241.94921875 84.04444885253906 237292.28125 84.08085632324219 117133.8671875 85.02850341796875 4452.87939453125 85.10125732421875 9584.46875 88.0757827758789 8600.0986328125 89.059814453125 7625.6708984375 93.0431137084961 4718.556640625 93.04483795166016 62790.09375 95.06048583984375 66646.5234375 95.08562469482422 7743.38330078125 95.3587417602539 3086.7470703125 98.77145385742188 3030.85693359375 100.53313446044922 3350.908203125 101.071044921875 33061.94921875 101.10722351074219 3407.955810546875 102.05516052246094 5141.6708984375 102.09151458740234 5393.55908203125 105.0699691772461 39350.75 105.2142333984375 2817.5205078125 106.07341766357422 7428.73193359375 109.10147094726562 3989.378662109375 110.06633758544922 4629.3447265625 110.07139587402344 1055529.375 110.07586669921875 4517.7412109375 111.05545043945312 5915.04638671875 120.94306945800781 3035.34326171875 121.53916931152344 3349.14697265625 122.07162475585938 3569.96826171875 128.6374053955078 3003.008544921875 129.0661163330078 11010.9697265625 129.1024627685547 36032.6328125 130.05007934570312 26845.533203125 133.08612060546875 4072.828369140625 139.05044555664062 3549.0107421875 148.0870819091797 6466.2353515625 148.8239288330078 3214.082763671875 156.07688903808594 952074.5625 166.0614013671875 3956.22314453125 173.11842346191406 4210.9599609375 175.097412109375 3709.722412109375 176.0820770263672 32474.564453125 182.86570739746094 3568.117431640625 202.61383056640625 2946.890625 218.87744140625 3035.582275390625 220.1196746826172 12509.5673828125 221.10350036621094 18556.1015625 231.12442016601562 4231.08642578125 248.11448669433594 9486.5849609375 249.09828186035156 11620.8984375 251.24876403808594 3118.397216796875 256.2637939453125 87432.4140625 266.1252136230469 4267.3369140625 267.10919189453125 11590.3271484375 274.01715087890625 3308.75390625 294.25927734375 2815.013916015625 348.30145263671875 18389.734375 356.811767578125 3322.46826171875 367.2957458496094 35186.296875 367.33209228515625 8716.9052734375 376.2962646484375 32953.09765625 394.3070373535156 7058.8388671875 402.9808349609375 3603.666259765625 414.13348388671875 3416.552978515625 449.7614440917969 2959.569580078125 483.38037109375 3108.447998046875 486.3810119628906 4118.1025390625 504.3546447753906 29559.2890625 504.3913269042969 10807.73828125 505.3388671875 18935.560546875 522.364990234375 258281.859375 522.401611328125 149941.03125 522.439697265625 3890.016357421875 534.5112915039062 3184.340576171875 552.1658935546875 3046.83154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB5 PEPMASS=522.365051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB5 SCANS=1616 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-03di-3902010000-f3f5cf2786e1261081a4 MS2_EXPLAINED_INTENSITY=0.8811 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049564361572266 21473.873046875 57.069976806640625 10900.6689453125 58.040748596191406 14989.12109375 58.04476547241211 4151.697265625 61.1263542175293 2958.34765625 63.04251480102539 3166.29931640625 66.0545883178711 3095.19384765625 67.0542984008789 5330.96484375 68.04951477050781 10029.044921875 68.64701080322266 2749.572021484375 69.0448226928711 3917.556396484375 69.08273315429688 3146.90771484375 70.0217056274414 3775.144287109375 71.08555603027344 9192.1357421875 71.27203369140625 3072.5341796875 81.04479217529297 18025.8046875 82.05262756347656 8790.4814453125 83.06048583984375 253622.171875 84.04448699951172 87356.75 84.08088684082031 100327.1171875 89.05965423583984 6448.53271484375 91.59527587890625 3225.301025390625 91.60814666748047 3174.70556640625 93.04485321044922 161374.984375 95.06051635742188 97040.546875 95.0855941772461 6440.23876953125 101.07112121582031 13503.974609375 102.05509185791016 5494.8994140625 103.05463409423828 3510.628173828125 105.0700912475586 36907.859375 106.07341766357422 6836.26953125 110.07135772705078 1821279.875 110.0763168334961 7201.25341796875 111.055419921875 4994.45166015625 117.5405502319336 3397.9140625 129.06614685058594 6781.6982421875 129.10244750976562 24270.787109375 130.0500946044922 34353.23828125 144.6761016845703 3162.160400390625 147.07672119140625 23598.884765625 147.0801239013672 5570.97509765625 152.82093811035156 2875.9990234375 153.89816284179688 2986.44287109375 155.09291076660156 9655.0537109375 156.0769805908203 397595.25 176.08197021484375 12900.111328125 179.7588653564453 3474.69580078125 180.9668731689453 3271.19580078125 188.27084350585938 2879.176025390625 201.70904541015625 2912.135009765625 221.10365295410156 12033.47265625 222.08786010742188 3407.47998046875 231.12437438964844 9391.5400390625 248.11453247070312 4915.9462890625 249.0985565185547 13789.9990234375 256.26416015625 25384.87109375 256.8988037109375 3670.725830078125 266.12469482421875 6742.234375 267.1085205078125 4967.9873046875 270.7388610839844 3434.017822265625 273.1284484863281 3180.177978515625 281.93841552734375 3456.48046875 284.1357421875 21630.583984375 289.7404479980469 3746.28564453125 301.2712707519531 3367.2177734375 321.03759765625 3117.783203125 332.3057861328125 4182.5400390625 338.2724914550781 4192.8876953125 348.3013916015625 187761.875 348.3155517578125 6112.80859375 359.2337951660156 3224.071044921875 367.2962951660156 4894.83203125 376.2963562011719 394768.1875 386.8127746582031 3111.826416015625 394.3070068359375 14220.654296875 438.7251892089844 3881.9375 471.4550476074219 3865.142822265625 486.3800354003906 5142.2939453125 504.35479736328125 32860.23828125 504.3918151855469 13159.30859375 505.3390808105469 24251.677734375 522.3352661132812 7162.01416015625 522.3655395507812 313713.9375 522.4019775390625 108305.46875 523.3496704101562 7266.67333984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB6 PEPMASS=498.390167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB6 SCANS=2811 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001i-9232000000-c9ab1854c246da4a8314 MS2_EXPLAINED_INTENSITY=0.979 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.886077880859375 3132.790771484375 56.049522399902344 47219.4453125 57.06992721557617 35127.6640625 58.19288635253906 3135.8642578125 58.490230560302734 2826.89501953125 61.43467712402344 3081.952880859375 62.293067932128906 2896.745361328125 67.0542984008789 8566.314453125 68.88922119140625 3038.499755859375 69.06991577148438 16259.736328125 69.68370056152344 2965.624267578125 70.02885437011719 3177.251708984375 71.08555603027344 28932.201171875 72.08084106445312 6075.74853515625 74.06009674072266 6521.48046875 79.52848052978516 3128.9130859375 80.14423370361328 3000.423583984375 81.06990814208984 13487.8134765625 83.0604019165039 477819.3125 83.08554077148438 10894.1337890625 83.50418853759766 2928.280517578125 84.0444107055664 782529.375 84.08080291748047 23885.890625 85.02845001220703 23264.544921875 85.04782104492188 3321.676513671875 85.10121154785156 12943.5380859375 86.09646606445312 183060.34375 88.07573699951172 27696.484375 88.35348510742188 3340.22900390625 89.05985260009766 4165.84716796875 95.01290893554688 3187.659912109375 95.08557891845703 24324.162109375 97.10110473632812 5685.28515625 101.07102966308594 116951.8828125 102.0550308227539 13296.3583984375 102.09146881103516 15350.4404296875 105.06999969482422 15807.39453125 109.10132598876953 7904.48583984375 114.2956314086914 3804.7333984375 116.10718536376953 5414.03271484375 129.0659942626953 52783.38671875 129.10231018066406 20949.0703125 130.0500030517578 139958.25 132.10203552246094 37235.66015625 141.06597900390625 6059.04052734375 147.07650756835938 62924.58984375 152.10667419433594 3100.647216796875 153.0514678955078 3052.55908203125 161.09231567382812 3061.027099609375 181.36880493164062 3033.004150390625 182.4249267578125 2790.731201171875 196.1444549560547 7301.6181640625 197.12855529785156 30651.09765625 239.2372589111328 15861.7880859375 242.14999389648438 37039.30078125 243.13400268554688 51289.16015625 256.2637023925781 586158.5 257.26702880859375 6716.9130859375 260.16046142578125 5039.376953125 287.5316467285156 3304.239013671875 294.27923583984375 4973.48388671875 297.290283203125 5786.064453125 322.27447509765625 27428.556640625 339.3009338378906 57490.9453125 367.29571533203125 441141.375 367.3282165527344 5587.291015625 368.2987060546875 4599.8779296875 396.57373046875 3225.55517578125 405.2369079589844 2998.186279296875 411.1184387207031 3417.3203125 498.42681884765625 5680.8642578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB7 PEPMASS=498.39017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB7 SCANS=2736 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001s-7900000000-e8c9bc845c51d5e37342 MS2_EXPLAINED_INTENSITY=0.9668 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495719909668 22564.1328125 56.55986022949219 4712.34326171875 57.0699348449707 16355.494140625 63.08727264404297 7451.81689453125 64.43070220947266 5191.4384765625 67.05426788330078 14092.9404296875 69.06993865966797 96340.53125 71.08557891845703 13218.8359375 72.08091735839844 6513.90576171875 74.0696792602539 6319.93994140625 83.0604248046875 70830.0390625 84.04444122314453 968133.6875 84.08081817626953 47918.12109375 85.0284652709961 14564.6357421875 85.04788970947266 6229.65673828125 85.06832885742188 4694.62744140625 86.09648132324219 1052173.875 87.09996032714844 6092.9091796875 88.58405303955078 4958.85498046875 95.0855941772461 5733.72021484375 99.70832061767578 5163.6923828125 101.0710678100586 120110.0546875 101.73523712158203 5476.9033203125 102.05512237548828 32713.87109375 103.19576263427734 5142.49951171875 105.06983184814453 13346.64453125 105.41400146484375 7118.69775390625 106.26475524902344 4670.15087890625 111.51163482666016 5148.43505859375 116.14920043945312 4860.12646484375 129.0659942626953 11664.5244140625 129.10244750976562 37918.07421875 130.05003356933594 979307.875 130.73313903808594 4808.5380859375 138.0782012939453 4772.0498046875 138.08164978027344 5909.73779296875 138.34523010253906 5430.86572265625 143.97445678710938 4924.8671875 147.0765380859375 1524422.625 147.73538208007812 4728.7177734375 148.07972717285156 5243.3359375 171.07652282714844 6024.80126953125 172.89431762695312 4800.29931640625 189.12342834472656 12998.4599609375 197.1288299560547 5183.138671875 204.02999877929688 4982.25146484375 225.0118865966797 4614.03759765625 227.38558959960938 6454.814453125 236.1707000732422 4696.91455078125 237.39857482910156 5417.5390625 242.1503143310547 6288.85498046875 247.8907012939453 4992.78564453125 255.79603576660156 4810.40576171875 256.2637939453125 55624.90625 260.160400390625 10559.7431640625 284.2208251953125 5336.0947265625 295.9542541503906 5259.32373046875 322.2742919921875 5382.3984375 324.326416015625 66450.09375 352.3212890625 44588.10546875 367.2958679199219 57481.34375 407.94732666015625 5582.2685546875 475.7090759277344 5039.8564453125 480.38104248046875 5367.7041015625 498.4269104003906 17513.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB8 PEPMASS=520.372375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB8 SCANS=2729 ADDUCT=[M+Na]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-00di-2500090000-de9941a0812390e1bc3d MS2_EXPLAINED_INTENSITY=0.4295 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.47347640991211 2878.94189453125 57.819305419921875 15769.2216796875 59.04920196533203 3017.85546875 60.66948318481445 2790.012939453125 70.30867004394531 3077.15380859375 73.81537628173828 3188.6064453125 76.9592056274414 3232.26025390625 80.9854965209961 2712.0458984375 86.01219177246094 3163.90087890625 86.09644317626953 6912.52783203125 88.0393295288086 35471.61328125 89.0427017211914 4434.634765625 89.05979919433594 4379.0380859375 89.14769744873047 2516.560546875 91.05431365966797 3358.837158203125 103.05435943603516 5488.94189453125 105.06989288330078 11505.0546875 120.08090209960938 73868.234375 121.08436584472656 27039.564453125 124.03691864013672 3546.87646484375 133.08590698242188 2884.5458984375 134.2584686279297 3104.5810546875 144.73765563964844 2685.167236328125 144.98876953125 3029.677490234375 151.04795837402344 14477.0048828125 152.031982421875 8453.392578125 166.08641052246094 36385.83203125 167.08961486816406 15295.0302734375 169.0587158203125 18184.703125 188.76345825195312 2754.251953125 189.6104278564453 2772.591064453125 218.4706573486328 2766.04638671875 239.8376007080078 3203.39794921875 242.19300842285156 3594.931640625 251.0469207763672 3037.633056640625 273.55340576171875 2914.14892578125 284.9880676269531 3269.724365234375 294.8147277832031 3250.700927734375 308.8594970703125 2985.071533203125 325.2847595214844 2919.340576171875 345.95367431640625 2692.322998046875 355.26739501953125 5667.17236328125 355.3816833496094 2933.749755859375 373.1931457519531 3157.702392578125 398.7670593261719 3088.090087890625 419.68243408203125 4050.890380859375 475.35028076171875 5294.4755859375 503.3459167480469 13627.8017578125 515.6741333007812 3029.542724609375 520.3453979492188 4049.9521484375 520.3723754882812 326657.0625 521.3746948242188 6018.34716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWB9 PEPMASS=513.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWB9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWB9 SCANS=1431 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9511030000-f04355238aab98ebf7ec MS2_EXPLAINED_INTENSITY=0.8111 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424118041992 5603.11572265625 56.049556732177734 25876.341796875 56.767822265625 2956.84326171875 57.04472732543945 15944.724609375 57.048744201660156 3828.915771484375 57.06991195678711 19450.43359375 57.158321380615234 3381.62451171875 59.0815315246582 2858.041259765625 67.05427551269531 5779.443359375 69.06993865966797 8591.7568359375 71.08556365966797 11114.4775390625 71.45451354980469 2904.425048828125 72.6187973022461 3088.09033203125 73.02847290039062 4330.52294921875 74.35356903076172 3133.599365234375 74.82294464111328 3494.284912109375 78.18553924560547 3204.47802734375 81.06998443603516 8750.28515625 82.0650405883789 3335.50732421875 83.06044006347656 148302.078125 84.04444122314453 309075.03125 84.08082580566406 600852.4375 85.02845001220703 6598.92724609375 85.06477355957031 4989.3466796875 85.08416748046875 4041.062744140625 88.07571411132812 7955.3828125 89.05976867675781 15720.1318359375 89.77802276611328 2987.998291015625 91.0543212890625 4936.13330078125 93.06995391845703 4044.107177734375 95.04920196533203 3561.933349609375 95.08560180664062 11256.4580078125 95.10183715820312 2777.81787109375 97.92080688476562 2788.809326171875 101.0710678100586 40679.53125 101.1074447631836 4642.12548828125 102.05519104003906 14418.9677734375 103.05438232421875 2744.95703125 105.06999206542969 44591.25 107.72969818115234 3249.92724609375 109.10131072998047 4545.5654296875 111.09178161621094 6746.7822265625 121.06492614746094 9302.869140625 128.0817413330078 2986.385009765625 129.06605529785156 14038.54296875 129.10240173339844 204002.53125 130.05003356933594 45285.3515625 130.08641052246094 110772.578125 133.08595275878906 6682.84228515625 146.6439208984375 3342.408447265625 147.11293029785156 208694.375 147.1168212890625 6276.7021484375 157.09716796875 4926.6123046875 158.96141052246094 2953.890869140625 177.11241149902344 8294.017578125 190.56773376464844 3698.5654296875 209.90182495117188 3302.34619140625 222.12448120117188 3705.913330078125 227.38897705078125 3111.505859375 239.14974975585938 3425.9677734375 239.23780822753906 4781.96240234375 240.13430786132812 4365.5390625 250.57972717285156 2903.3798828125 253.64132690429688 3063.492919921875 256.2637634277344 164261.09375 257.16119384765625 12099.7412109375 258.145263671875 10292.0771484375 275.2077941894531 3075.268310546875 322.2743225097656 3487.8466796875 326.00823974609375 3326.84326171875 333.99017333984375 3157.734130859375 339.30072021484375 11281.9765625 349.4293212890625 3050.251708984375 361.9166564941406 3350.086181640625 367.29583740234375 112919.59375 367.3326110839844 28452.443359375 368.08770751953125 3489.591064453125 383.16082763671875 2864.008544921875 495.3908386230469 6332.75146484375 495.4261779785156 3239.3388671875 496.37554931640625 14384.671875 513.4014892578125 335043.5625 513.4381713867188 128708.6484375 514.4044799804688 9487.2802734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBA PEPMASS=513.401123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBA SCANS=1507 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9801020000-01b414f69a20892ccc5a MS2_EXPLAINED_INTENSITY=0.8559 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434036254883 10339.701171875 56.033721923828125 4142.1474609375 56.0495491027832 43278.30859375 56.676395416259766 4800.57177734375 57.04473876953125 27349.482421875 57.048805236816406 4748.20654296875 57.06995391845703 20535.072265625 57.62346649169922 4532.53759765625 58.389530181884766 4206.28515625 62.153987884521484 4700.90283203125 63.03718566894531 5137.1806640625 65.5923843383789 4244.38720703125 67.0542984008789 23807.16015625 69.06996154785156 16490.5390625 70.06397247314453 4305.3583984375 70.06519317626953 11979.962890625 71.08560943603516 17588.990234375 74.10285949707031 4335.34814453125 77.85256958007812 4885.71435546875 79.90357208251953 4524.65771484375 81.06988525390625 14541.9521484375 83.0604248046875 39185.19140625 84.04446411132812 363914.375 84.0610122680664 4788.9580078125 84.07743072509766 5610.94140625 84.08082580566406 1729520.625 84.08399963378906 5767.63330078125 85.02840423583984 6150.94482421875 85.0647964477539 6551.31884765625 85.08419036865234 7623.4951171875 85.1012954711914 5370.27490234375 87.04412078857422 4731.2265625 89.0597915649414 15139.474609375 94.06517028808594 6607.72119140625 95.04920196533203 7743.3095703125 95.08563232421875 14243.4453125 101.07108306884766 41659.04296875 101.10738372802734 32328.251953125 102.0550537109375 20145.31640625 105.07001495361328 43776.55859375 107.22880554199219 5428.87744140625 107.42938995361328 5362.1025390625 109.1011734008789 9841.298828125 110.17573547363281 5132.89990234375 110.87037658691406 4458.13427734375 111.09187316894531 27921.875 112.07592010498047 29317.345703125 117.6104736328125 4427.80859375 121.06497955322266 6904.36767578125 125.65387725830078 4634.185546875 129.0660858154297 6685.06201171875 129.10243225097656 1148665.25 129.74301147460938 4276.5478515625 130.05006408691406 289545.5625 130.0864715576172 50611.78125 130.10592651367188 8414.8740234375 133.08612060546875 7953.60595703125 137.7789306640625 4701.29931640625 147.0766143798828 459984.96875 147.1129608154297 89072.15625 167.16961669921875 5193.2607421875 177.10226440429688 7665.76513671875 192.98777770996094 4469.552734375 195.113037109375 5075.43701171875 205.09739685058594 9473.46875 240.13470458984375 5861.57177734375 256.2637023925781 39314.27734375 258.1453552246094 6019.5302734375 275.1716003417969 16774.9375 339.3003234863281 5463.72021484375 349.32196044921875 52018.9609375 353.8158874511719 5842.67919921875 367.29632568359375 33404.91015625 367.332275390625 422013.4375 368.3356628417969 8403.3564453125 385.3414001464844 6406.6611328125 452.87030029296875 4469.8837890625 471.7359924316406 4640.3994140625 477.3792724609375 5909.47216796875 478.3639221191406 7909.3779296875 481.50140380859375 4539.95068359375 495.390869140625 26377.50390625 496.3747253417969 23873.587890625 497.3794250488281 5246.7451171875 513.401611328125 602702.1875 513.4369506835938 106827.78125 514.3848876953125 12441.9697265625 514.4049682617188 17377.6796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBB PEPMASS=532.374512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBB SCANS=2594 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-001i-9442000000-226b2e3c3e9ee5324778 MS2_EXPLAINED_INTENSITY=0.961 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 19125.4140625 66.23606872558594 2933.669921875 67.05426788330078 7033.96484375 69.0699462890625 4468.89794921875 69.42170715332031 2969.055419921875 71.08561706542969 12805.1318359375 72.13650512695312 3056.99609375 73.4008560180664 2748.875732421875 74.05998992919922 3375.279296875 74.096435546875 5487.03369140625 81.06996154785156 4734.65625 83.0604476928711 236744.265625 84.0444564819336 416458.9375 84.08086395263672 50340.89453125 85.02847290039062 14108.451171875 85.04773712158203 4214.01806640625 85.10126495361328 7272.3291015625 88.07585144042969 17957.5625 93.07001495361328 3945.41357421875 95.08560943603516 12730.5283203125 101.0710678100586 56526.53125 101.81192779541016 3196.85009765625 102.05522155761719 8218.451171875 102.0914306640625 10144.1103515625 103.05437469482422 3394.327880859375 107.04935455322266 2889.062744140625 110.07129669189453 9286.646484375 112.88628387451172 2594.322021484375 114.55528259277344 3070.30908203125 116.6143798828125 2724.88134765625 118.36203002929688 3268.251708984375 120.08096313476562 125063.1171875 129.06607055664062 20725.763671875 129.10240173339844 32098.34375 130.05007934570312 47790.671875 147.0766143798828 10384.4384765625 154.01820373535156 3351.36376953125 166.08642578125 26716.89453125 186.09178161621094 3555.986328125 187.97206115722656 2922.206298828125 188.07080078125 3691.120361328125 231.11334228515625 7125.0029296875 233.30909729003906 3410.4501953125 239.2373809814453 5472.97119140625 256.2638244628906 316322.71875 273.9776916503906 3099.14501953125 276.0091552734375 3305.391845703125 276.1343688964844 14801.1044921875 277.1185607910156 22688.48828125 294.2791748046875 3005.322265625 322.2745666503906 13253.5712890625 339.30096435546875 31554.609375 367.2958984375 208019.0 367.33172607421875 6434.11865234375 374.7823486328125 3217.886962890625 381.8276062011719 3116.154052734375 418.5679016113281 3203.579833984375 436.8096923828125 2792.590576171875 532.410888671875 11829.0830078125 555.5453491210938 3211.706298828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBC PEPMASS=532.374634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBC SCANS=2641 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-008a-2900000000-23c745f7880c54b17759 MS2_EXPLAINED_INTENSITY=0.9719 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 7690.08984375 59.57093811035156 2981.172119140625 60.05546951293945 2909.18994140625 60.76808166503906 3294.72705078125 61.8199348449707 3676.80810546875 67.05432891845703 4116.830078125 70.24740600585938 2797.367431640625 71.08555603027344 7608.11572265625 75.4356689453125 3218.84228515625 79.16020202636719 3402.387451171875 81.06986999511719 4565.03076171875 83.0604019165039 76113.5078125 84.04441833496094 545194.375 84.08082580566406 39787.46875 85.02847290039062 9296.72265625 91.05435180664062 3785.3173828125 92.0765151977539 3448.054931640625 93.06988525390625 24359.732421875 95.0855712890625 5048.751953125 97.8969955444336 3401.080810546875 100.55567169189453 3291.723876953125 101.0710220336914 58061.11328125 102.0550537109375 16063.044921875 102.88063049316406 3264.4931640625 103.0542984008789 75005.78125 109.60267639160156 3189.552001953125 110.07142639160156 4915.931640625 118.12547302246094 3183.123291015625 120.08088684082031 936215.1875 120.0865249633789 4584.84521484375 121.08433532714844 3072.947998046875 129.06591796875 6001.82666015625 129.1023406982422 17755.48046875 130.0500030517578 461164.78125 132.63433837890625 2835.311279296875 134.53952026367188 2856.569091796875 138.07627868652344 2832.044677734375 139.54022216796875 2934.85986328125 147.0764923095703 760455.5625 147.08441162109375 4190.31298828125 147.1129913330078 3616.932861328125 153.09190368652344 3661.07421875 166.08628845214844 6869.10205078125 176.37013244628906 3407.83154296875 199.73887634277344 2953.962158203125 227.38746643066406 3834.413818359375 254.60906982421875 2944.194580078125 256.26373291015625 98639.3984375 273.7112731933594 3356.20166015625 276.1336364746094 4634.72021484375 277.118408203125 9828.37109375 294.1450500488281 9701.9619140625 313.08544921875 3506.70849609375 322.2743835449219 3438.364013671875 337.01007080078125 3720.3486328125 339.30084228515625 10550.6171875 358.3103942871094 24128.703125 367.2958068847656 63550.09765625 367.3322448730469 7536.341796875 372.7647399902344 3392.73779296875 386.3054504394531 27505.748046875 386.5998229980469 3500.49169921875 404.3329772949219 3080.215576171875 431.5093688964844 3326.13525390625 470.1477355957031 3483.240478515625 532.4112548828125 7703.25390625 562.3399658203125 3146.48388671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBD PEPMASS=571.38545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-30(38)35-27(20-21-29(33)37)31(39)36-28(32(40)41)22-24-23-34-26-18-16-15-17-25(24)26/h15-18,23,27-28,34H,2-14,19-22H2,1H3,(H2,33,37)(H,35,38)(H,36,39)(H,40,41)/t27-,28-/m0/s1 INCHIAUX=PAWJUIDWBYFGGO-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBD SCANS=2408 ADDUCT=[M+H]+ EXACTMASS=570.37812 FORMULA=C32H50N4O5 SPLASH=splash10-053s-1900000000-abdf5a7150ecc01c8aed MS2_EXPLAINED_INTENSITY=0.9347 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.35344696044922 3176.390869140625 72.50949096679688 3682.397216796875 81.07003784179688 3240.56298828125 84.04443359375 105063.2578125 84.08087921142578 8550.408203125 87.1718978881836 3486.601806640625 89.05973815917969 9176.7158203125 93.89688110351562 2834.820556640625 93.98429870605469 3221.936279296875 101.07106018066406 12147.7578125 105.88040161132812 2880.615478515625 106.95494079589844 2715.71240234375 113.72175598144531 2874.220947265625 115.05424499511719 3766.27783203125 117.05729675292969 5792.6142578125 118.0652084350586 4985.85205078125 122.24166870117188 2785.843505859375 129.1024627685547 7907.96826171875 130.05003356933594 104421.046875 130.0653076171875 35700.59375 132.08096313476562 57296.03125 133.08607482910156 5368.10498046875 142.06544494628906 19827.431640625 142.72007751464844 3127.2529296875 146.06024169921875 8086.7314453125 147.0765380859375 162620.40625 151.61102294921875 3365.10400390625 159.09181213378906 160313.21875 160.04286193847656 2968.563720703125 160.0758514404297 8715.7734375 169.07615661621094 8477.1259765625 170.06019592285156 16839.208984375 187.0866241455078 12998.75 188.07089233398438 4710.87841796875 191.05589294433594 2956.724609375 201.88201904296875 3390.14501953125 296.38079833984375 3381.3408203125 326.10565185546875 2978.057861328125 397.32135009765625 29579.46875 423.50286865234375 3260.212646484375 425.3158264160156 16796.384765625 430.4731750488281 3026.986328125 571.3992309570312 6979.79541015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBE PEPMASS=548.369568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBE SCANS=1969 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001i-9732000000-0d9a838723d4db2f0638 MS2_EXPLAINED_INTENSITY=0.9296 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.17732238769531 2779.604736328125 67.05438232421875 3828.302734375 71.0855941772461 10172.7353515625 74.0601806640625 10932.3955078125 78.95777893066406 2967.84619140625 81.06990814208984 5005.5009765625 83.06046295166016 146501.875 83.08561706542969 3339.992431640625 84.04216003417969 4799.9775390625 84.04264831542969 6402.19384765625 84.04447174072266 289546.0625 84.08088684082031 40125.796875 85.02852630615234 5954.9072265625 85.04788208007812 2963.262451171875 88.07579040527344 6593.0703125 91.05428314208984 27035.03125 91.12541961669922 3108.617431640625 97.1012954711914 5067.41015625 101.07108306884766 34038.4609375 102.05512237548828 5367.37353515625 102.09146118164062 3563.76416015625 103.53787231445312 3268.5634765625 110.0714111328125 8059.5625 118.0654296875 3315.699951171875 118.5973129272461 3226.95263671875 119.04931640625 28310.810546875 121.39490509033203 3005.065673828125 123.04440307617188 6268.55126953125 125.40262603759766 2812.141357421875 129.0661163330078 9674.638671875 129.10238647460938 18903.560546875 130.05006408691406 97304.9296875 132.75091552734375 2845.178955078125 133.3839569091797 2770.65087890625 136.07589721679688 121289.0234375 139.78016662597656 2819.63330078125 143.4639434814453 2998.820068359375 143.65101623535156 3007.35986328125 145.5680389404297 2769.34765625 147.07659912109375 91178.828125 147.1132354736328 2824.845458984375 152.05419921875 4611.47998046875 165.05474853515625 7102.58203125 182.08151245117188 3968.054443359375 193.0135955810547 8177.9287109375 197.54156494140625 2916.20458984375 202.0863037109375 2965.154052734375 214.84744262695312 3277.828857421875 217.30844116210938 3140.174072265625 227.38575744628906 3430.916015625 239.23741149902344 4705.89453125 242.79156494140625 2997.34814453125 253.4911346435547 3148.73779296875 254.77395629882812 3016.654541015625 256.2638854980469 160496.21875 293.11358642578125 10442.34765625 305.1383361816406 3866.317626953125 319.7236022949219 3330.0888671875 322.2746887207031 11066.267578125 339.3013610839844 11156.767578125 367.29583740234375 115157.0390625 367.3321838378906 6980.3251953125 370.79248046875 3210.0810546875 374.30596923828125 5759.90185546875 540.619140625 3368.5546875 548.3643188476562 11352.5166015625 548.4066772460938 5850.5791015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBF PEPMASS=548.369446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBF SCANS=1904 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001s-3900000000-4f5e002cb0822ef86fb7 MS2_EXPLAINED_INTENSITY=0.9543 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.40469360351562 3337.92138671875 69.9557113647461 2923.41064453125 71.08563232421875 3808.832763671875 75.97624969482422 3105.2958984375 76.07462310791016 2691.037353515625 80.20884704589844 2946.076171875 83.06053161621094 4358.17333984375 84.04447174072266 315001.1875 84.08087158203125 76616.9609375 84.70750427246094 2910.52001953125 85.02848815917969 4451.92724609375 91.0543212890625 138127.765625 101.07111358642578 35912.734375 101.41590881347656 3121.513671875 102.05511474609375 13335.9716796875 107.04940795898438 7743.22509765625 110.07144165039062 8366.5439453125 116.66871643066406 2802.538818359375 118.06538391113281 9592.697265625 119.04933166503906 96792.265625 119.05196380615234 5988.83740234375 122.37895202636719 3023.87060546875 129.1024932861328 46245.80078125 130.05007934570312 350291.53125 133.9186553955078 2887.359619140625 134.75144958496094 3275.066650390625 136.0758819580078 446389.71875 140.7369384765625 2948.889404296875 147.04434204101562 5044.6298828125 147.07659912109375 515356.78125 147.1131134033203 5113.5859375 160.5968780517578 2827.96240234375 172.7804412841797 3445.87939453125 179.3004608154297 3098.411865234375 193.01345825195312 6449.9462890625 232.91371154785156 2930.95166015625 263.0606689453125 3114.015625 263.8217468261719 2724.281494140625 265.8919677734375 3796.59521484375 270.45233154296875 2731.614990234375 296.62347412109375 3008.890869140625 310.1401062011719 10638.3310546875 327.8963928222656 3299.399658203125 342.18963623046875 3287.473388671875 367.3324279785156 18572.205078125 374.3057861328125 29860.76171875 391.8772888183594 2802.32275390625 402.3005676269531 12796.2060546875 434.25128173828125 3130.891357421875 444.3968200683594 4271.2734375 466.22216796875 3204.78662109375 467.4867858886719 3035.382080078125 548.2604370117188 5335.2255859375 548.4058837890625 23247.966796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBG PEPMASS=451.32791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H42N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)26-18-23(30)28-21(24(31)32)16-20-17-25-19-27-20/h17,19,21H,2-16,18H2,1H3,(H,25,27)(H,26,29)(H,28,30)(H,31,32)/t21-/m0/s1 INCHIAUX=UWDKDOVZZFPTPS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBG SCANS=1791 ADDUCT=[M+H]+ EXACTMASS=450.32061 FORMULA=C24H42N4O4 SPLASH=splash10-03di-2902200000-781c71c74be5e8e3d6bc MS2_EXPLAINED_INTENSITY=0.8584 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.072078704833984 6788.7392578125 50.14765930175781 47568.96875 50.724609375 5841.51220703125 52.9342041015625 6386.6005859375 53.07230758666992 5836.49462890625 56.049522399902344 23078.234375 56.406211853027344 6823.0986328125 57.069942474365234 47470.6953125 57.18581008911133 6205.48583984375 63.44681930541992 7294.94921875 68.04954528808594 32789.66015625 71.08555603027344 16674.056640625 76.5151138305664 6704.49365234375 81.04479217529297 39776.6171875 82.05255126953125 15614.685546875 83.0604476928711 462133.53125 83.85767364501953 6531.673828125 87.27080535888672 7701.9169921875 93.04287719726562 8684.8154296875 93.04481506347656 360466.28125 95.06047058105469 227924.421875 95.08557891845703 7541.38525390625 108.21147155761719 7687.70849609375 110.07128143310547 4330829.0 110.07627868652344 20635.296875 110.07772827148438 9810.0732421875 111.05549621582031 14246.4150390625 111.07476043701172 8114.205078125 115.04800415039062 6164.32080078125 121.03962707519531 7230.984375 122.07151794433594 35898.203125 134.78807067871094 6264.42626953125 138.06639099121094 13459.3447265625 145.80136108398438 6881.626953125 150.06634521484375 16405.087890625 156.07691955566406 234691.8125 160.2206573486328 6794.45263671875 160.90284729003906 6698.55908203125 167.09278869628906 17428.078125 178.06138610839844 10033.80078125 195.08792114257812 39165.58984375 213.0984344482422 232964.109375 215.6487579345703 6613.38916015625 322.5690002441406 7148.197265625 332.3062744140625 22995.408203125 344.1032409667969 7128.94091796875 348.30126953125 571549.5625 353.2799987792969 11290.8759765625 376.29620361328125 731110.5 392.5186462402344 7329.4033203125 433.3178405761719 126513.5 451.3070068359375 10709.0087890625 451.3282470703125 1039798.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBH PEPMASS=445.309636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19-22(27)25-20(23(28)29)17-18-30-2/h20H,3-19H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t20-/m0/s1 INCHIAUX=HPVCTGNXQXLNFZ-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBH SCANS=789 ADDUCT=[M+H]+ EXACTMASS=444.30218 FORMULA=C23H44N2O4S SPLASH=splash10-000i-9420000000-4be778f73d471c14ac7b MS2_EXPLAINED_INTENSITY=0.8116 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.627174377441406 3253.31591796875 56.04956817626953 7726.259765625 57.06996154785156 15704.263671875 57.16943359375 2818.9921875 58.78417205810547 2947.631591796875 59.06044006347656 41628.34375 59.4203987121582 2718.272705078125 61.01075744628906 4716.9521484375 63.33291244506836 2980.467529296875 64.80908966064453 2884.029052734375 66.19705200195312 2728.2451171875 66.22904205322266 3153.150390625 66.2760009765625 3076.06787109375 68.5736312866211 2883.3466796875 69.06997680664062 15393.4892578125 71.07524108886719 3069.601318359375 71.4775390625 2994.554443359375 73.09972381591797 2867.10107421875 74.27108764648438 2645.019287109375 83.06037902832031 3972.8095703125 86.09651184082031 264328.75 86.09896850585938 3970.609375 89.05984497070312 7371.4033203125 91.05435943603516 6261.865234375 95.06047821044922 3875.20166015625 101.87891387939453 2854.4833984375 104.05294036865234 11744.21875 105.06988525390625 4738.90283203125 107.04920959472656 3305.019287109375 110.07144165039062 68153.5234375 119.04962158203125 3140.426513671875 133.031982421875 12245.060546875 136.07583618164062 16822.533203125 150.05850219726562 46757.53515625 154.59207153320312 3016.300537109375 156.07705688476562 23834.138671875 212.20118713378906 45659.5234375 236.17642211914062 4655.70361328125 240.19610595703125 64458.01171875 264.1710510253906 11460.0283203125 270.7420349121094 3062.48828125 341.2434387207031 4355.32568359375 390.98712158203125 2736.184814453125 427.2671813964844 3119.756103515625 445.2445068359375 13884.740234375 451.9305114746094 3079.133544921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBI PEPMASS=461.33729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBI SCANS=2819 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00xr-1910000000-b323036f6a01192d49bd MS2_EXPLAINED_INTENSITY=0.8728 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.685176849365234 3209.010986328125 52.196136474609375 2893.5712890625 52.96442413330078 2545.43359375 57.06993103027344 13783.587890625 63.178688049316406 2597.906494140625 67.0543441772461 4919.5869140625 71.08563995361328 8464.4365234375 75.37840270996094 2647.615966796875 79.88860321044922 2676.14599609375 81.06993865966797 5826.84326171875 85.10126495361328 5034.80029296875 89.05976104736328 6422.17236328125 91.14476013183594 3262.434326171875 93.07006072998047 2824.780517578125 95.08568572998047 5907.92236328125 95.23229217529297 2677.88818359375 95.61306762695312 2632.35302734375 102.2987060546875 2953.3818359375 103.05435943603516 16034.31640625 106.71562194824219 2577.668701171875 120.08094024658203 259419.578125 120.08486938476562 4098.40966796875 130.42745971679688 3702.324951171875 131.04922485351562 4580.61865234375 135.73526000976562 2748.775634765625 135.8392333984375 2776.435546875 138.85215759277344 2862.721923828125 142.8921661376953 2846.489501953125 166.08642578125 155654.1875 173.58416748046875 2878.377197265625 177.1025390625 8288.716796875 189.1197967529297 2627.831298828125 192.24856567382812 2991.92578125 193.87168884277344 2748.0009765625 199.88748168945312 2755.36328125 207.2322235107422 3048.03857421875 209.4281005859375 3105.794189453125 209.71820068359375 2655.55029296875 223.1022491455078 2670.516357421875 223.10797119140625 15750.873046875 239.2371826171875 8423.8154296875 268.263916015625 10688.908203125 279.6011962890625 2753.12548828125 296.2590637207031 21992.98046875 371.5453186035156 2832.655517578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBJ PEPMASS=461.337414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBJ SCANS=2931 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00di-0900000000-907b0a2991c8c71caf24 MS2_EXPLAINED_INTENSITY=0.9638 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.94730758666992 3115.046142578125 51.82963943481445 2746.890625 53.9589729309082 2980.3740234375 54.30900573730469 2567.9072265625 57.069923400878906 11572.4306640625 61.94596862792969 2581.82080078125 71.08560180664062 4567.94677734375 91.0542984008789 5609.63818359375 93.06986999511719 17324.134765625 95.04911804199219 5233.115234375 95.08538055419922 3316.87841796875 103.0543212890625 52957.98828125 105.06974029541016 3764.62646484375 111.01353454589844 3009.469482421875 120.08089447021484 1022311.875 120.08641052246094 4340.28759765625 121.06491088867188 3205.898681640625 132.39834594726562 3222.00537109375 136.06959533691406 3317.967529296875 142.48036193847656 2558.35498046875 149.54098510742188 3011.5537109375 166.086181640625 5116.28125 218.3626251220703 3674.8359375 222.3809051513672 2851.308349609375 223.10794067382812 4681.44384765625 229.16847229003906 2797.934326171875 271.3184814453125 2869.71435546875 358.3106384277344 55101.33984375 386.30560302734375 33750.375 405.2518005371094 3256.9208984375 420.346435546875 3477.78369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBK PEPMASS=401.301004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C21H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)22-16-20(26)23-18(17-24)21(27)28/h18,24H,2-17H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t18-/m0/s1 INCHIAUX=SCGMCNQBKZPNCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBK SCANS=2074 ADDUCT=[M+H]+ EXACTMASS=400.29372 FORMULA=C21H40N2O5 SPLASH=splash10-03di-9212000000-8074f618d18dc6f1458e MS2_EXPLAINED_INTENSITY=0.9095 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.404258728027344 3309.518798828125 57.06993865966797 29589.556640625 57.07265853881836 2733.104248046875 60.043128967285156 5606.02490234375 60.044471740722656 400701.0625 60.0457763671875 5526.3134765625 64.67134094238281 3281.23681640625 67.05431365966797 8133.71923828125 68.37045288085938 2740.363037109375 69.07000732421875 4096.0322265625 70.02883911132812 4723.6923828125 70.16571044921875 2937.792724609375 71.08558654785156 14510.8203125 76.03936004638672 7798.4306640625 79.08026885986328 3104.840576171875 80.77188873291016 3389.4248046875 81.06995391845703 7472.37646484375 83.0184097290039 2783.7373046875 83.08560180664062 3360.87451171875 83.32759094238281 2758.23046875 84.0808334350586 13235.546875 85.10116577148438 5403.7021484375 88.03938293457031 7216.7880859375 88.7012939453125 3592.82080078125 91.0543441772461 4427.08154296875 92.75897979736328 2533.950927734375 95.0855941772461 14566.4521484375 99.05529022216797 4545.33642578125 104.30097198486328 2613.4619140625 106.04997253417969 30687.759765625 109.1012954711914 3917.025146484375 116.03443145751953 12002.2021484375 124.04133605957031 2656.77294921875 129.1024932861328 6921.490234375 136.0760498046875 5808.556640625 142.68580627441406 2911.50927734375 145.06094360351562 42636.79296875 147.11309814453125 4065.052978515625 163.07139587402344 34440.54296875 179.83444213867188 2893.698974609375 180.8545684814453 2842.154052734375 183.3072509765625 3336.47216796875 189.4793701171875 2708.041015625 192.89743041992188 2870.318603515625 239.23756408691406 7945.56005859375 268.2640380859375 9160.1669921875 280.2636413574219 3130.77294921875 293.5257568359375 2538.089111328125 296.25885009765625 13795.341796875 298.2744140625 28280.181640625 308.2590026855469 17129.72265625 326.2693176269531 85734.1015625 343.7095642089844 3254.275390625 383.29083251953125 73286.046875 401.3140563964844 8275.95703125 409.69256591796875 2816.051513671875 410.1305236816406 3041.29150390625 416.7034912109375 3356.60888671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBL PEPMASS=477.332306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)28-21-26(32)29-24(27(33)34)20-22-16-18-23(30)19-17-22/h16-19,24,30H,2-15,20-21H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1 INCHIAUX=ITZDUKAAFXMPBR-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBL SCANS=2158 ADDUCT=[M+H]+ EXACTMASS=476.32502 FORMULA=C27H44N2O5 SPLASH=splash10-000i-2900000000-81cc307c9c22c504e86e MS2_EXPLAINED_INTENSITY=0.9379 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.80891418457031 3326.315673828125 57.06995391845703 8903.8173828125 59.50898742675781 2573.96826171875 61.979217529296875 2964.061279296875 62.036800384521484 2878.968017578125 64.62349700927734 3003.12744140625 64.76426696777344 3145.9970703125 65.0262680053711 2546.02587890625 66.86099243164062 3120.778564453125 67.70659637451172 2669.43408203125 69.7048568725586 2634.543212890625 71.0855712890625 6274.91552734375 71.37110900878906 2782.082275390625 76.76400756835938 3047.077392578125 79.05428314208984 5897.36865234375 81.06993865966797 4078.42578125 82.42755889892578 3410.030029296875 86.64148712158203 2962.1923828125 87.04412841796875 4591.35302734375 89.05976867675781 15488.7548828125 89.1527328491211 2776.48583984375 91.05235290527344 3895.528076171875 91.05430603027344 270937.9375 92.506103515625 2923.49169921875 93.06997680664062 3145.0732421875 95.04932403564453 5944.70361328125 95.06047821044922 4157.30908203125 95.08560180664062 5299.72802734375 103.0543441772461 4222.07568359375 105.06997680664062 104967.96875 106.07341003417969 5947.72216796875 107.04930877685547 9045.484375 109.06501007080078 7202.88671875 109.10138702392578 4413.4892578125 110.07147979736328 23790.08203125 118.0653076171875 18582.68359375 119.04931640625 170412.4375 119.43907928466797 3133.533447265625 120.08087921142578 4093.10595703125 121.06497955322266 11962.2158203125 124.79692077636719 2815.889892578125 126.07547760009766 2955.33984375 131.08558654785156 5372.79931640625 133.08612060546875 11567.4755859375 136.07582092285156 1133648.125 136.08270263671875 5044.68505859375 137.07948303222656 4330.3193359375 139.51866149902344 2940.46044921875 146.19320678710938 2871.873046875 147.04403686523438 3140.230712890625 147.08050537109375 4236.74462890625 148.92172241210938 3135.099853515625 160.22386169433594 3025.620849609375 160.4174041748047 2851.549560546875 180.06594848632812 5434.74365234375 188.89234924316406 3631.671142578125 201.78770446777344 3683.37255859375 221.1384735107422 4469.75830078125 227.2295684814453 2825.74072265625 239.10293579101562 11879.517578125 255.58877563476562 2984.85791015625 307.7203674316406 2904.635009765625 348.30133056640625 4491.58837890625 374.3056335449219 115807.59375 402.3005065917969 39862.03125 459.7655029296875 3389.986328125 477.3440246582031 12346.5537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBM PEPMASS=499.314087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)28-21-26(32)29-24(27(33)34)20-22-16-18-23(30)19-17-22/h16-19,24,30H,2-15,20-21H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1 INCHIAUX=ITZDUKAAFXMPBR-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBM SCANS=1204 ADDUCT=[M+Na]+ EXACTMASS=476.32502 FORMULA=C27H44N2O5 SPLASH=splash10-0a4i-1900000000-73af0fae6226c65d122f MS2_EXPLAINED_INTENSITY=0.8785 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.16524124145508 2774.8251953125 56.992610931396484 2632.271240234375 65.40470123291016 2678.031982421875 75.48811340332031 2842.967529296875 77.03855895996094 3495.3251953125 79.05431365966797 10493.4189453125 86.8332748413086 2755.299560546875 87.04417419433594 11678.7451171875 89.05979919433594 29766.560546875 89.52815246582031 2356.68505859375 90.38709259033203 2877.46044921875 91.0543441772461 7916.21337890625 95.04922485351562 5320.30224609375 103.05437469482422 16435.859375 105.07003021240234 286472.53125 106.07330322265625 18295.5546875 110.21011352539062 3004.03857421875 117.09135437011719 3514.57568359375 119.80453491210938 2613.749267578125 121.06505584716797 13080.0 129.07044982910156 3602.482421875 131.07064819335938 3249.766845703125 131.0858917236328 6406.66650390625 133.08340454101562 2912.764404296875 133.0861358642578 17490.232421875 140.61431884765625 2789.204345703125 147.08058166503906 7057.05029296875 149.51101684570312 2638.25 150.34779357910156 2601.919189453125 175.0967559814453 4382.35498046875 176.01632690429688 3183.256103515625 177.11224365234375 5662.9375 219.5206298828125 3317.170166015625 225.12770080566406 7448.67919921875 227.38644409179688 4111.373046875 230.2482147216797 5066.20068359375 269.1539306640625 5987.5888671875 429.3336181640625 4261.96435546875 431.85467529296875 3083.96728515625 472.9661865234375 3442.8935546875 482.4573974609375 2765.819580078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBN PEPMASS=413.337312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBN SCANS=2688 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00xr-9520000000-14ddcb83094144be4bd6 MS2_EXPLAINED_INTENSITY=0.9239 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 36078.29296875 55.88294219970703 2705.569580078125 56.375797271728516 2880.23974609375 57.00608444213867 2883.872314453125 57.05738830566406 3717.176513671875 57.06993865966797 46924.41796875 58.66999053955078 3053.950927734375 60.07107925415039 3048.2392578125 62.807884216308594 2620.953857421875 63.08720016479492 3261.701904296875 64.56383514404297 3713.1748046875 66.32302856445312 3800.098388671875 67.05426025390625 10638.7294921875 69.06993103027344 5792.39404296875 71.08556365966797 30510.6953125 72.080810546875 461272.65625 73.35049438476562 2742.451904296875 75.94895935058594 2822.318603515625 81.0699234008789 14266.365234375 83.08555603027344 8276.7509765625 83.39254760742188 3050.501708984375 85.10118103027344 16536.123046875 91.03211975097656 3065.8623046875 95.08560943603516 21889.181640625 97.10127258300781 4963.232421875 97.75181579589844 3010.165283203125 107.05335235595703 2947.85595703125 108.6514892578125 3291.70166015625 109.1012954711914 9535.3515625 110.07135772705078 5978.291015625 118.0826187133789 3589.367919921875 118.0831069946289 4181.15869140625 118.0864028930664 281082.46875 123.11700439453125 5072.1435546875 129.10238647460938 63804.20703125 157.097412109375 8625.1201171875 167.06576538085938 3148.299072265625 167.99374389648438 2664.60400390625 175.1078338623047 44041.57421875 218.03443908691406 3323.154052734375 226.58084106445312 3377.11962890625 239.23709106445312 25574.96484375 243.38465881347656 2676.406494140625 257.2469787597656 3362.109130859375 264.5011901855469 2948.123046875 266.5150451660156 2467.292236328125 268.26373291015625 35815.8515625 291.4936828613281 3356.31396484375 294.50238037109375 2842.163330078125 296.2586364746094 95828.78125 299.4388732910156 2595.5830078125 301.1408386230469 2773.84814453125 304.0821533203125 3293.61376953125 395.327392578125 3151.326904296875 413.26678466796875 8483.1591796875 413.3243713378906 5425.05078125 421.5585021972656 2863.361572265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBO PEPMASS=413.337573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBO SCANS=2793 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00di-9001000000-b94ab8f62bd08b50c1f2 MS2_EXPLAINED_INTENSITY=0.9046 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.72403335571289 2993.369140625 55.054298400878906 50459.52734375 57.057350158691406 4768.1630859375 57.0699462890625 9095.083984375 57.447025299072266 2654.2314453125 57.90203857421875 2661.31689453125 59.109622955322266 2826.070556640625 59.39079666137695 2746.665771484375 59.94401931762695 2548.75439453125 61.19587326049805 2663.762451171875 66.87487030029297 2658.40283203125 69.07000732421875 3861.642822265625 71.08557891845703 5312.09765625 72.08082580566406 603221.5625 75.44246673583984 2764.732177734375 80.77703857421875 2439.2822265625 89.04036712646484 3251.89990234375 89.36971282958984 2792.981689453125 95.74869537353516 2990.139404296875 96.64325714111328 2700.46142578125 96.64527893066406 2551.536376953125 97.10128784179688 3617.703857421875 112.6739273071289 2791.856689453125 113.0028305053711 3311.145751953125 117.55130767822266 2515.15869140625 118.08647155761719 8288.5087890625 142.74301147460938 2805.737060546875 155.60003662109375 2762.375 156.8064727783203 2710.231689453125 158.0383758544922 2784.773193359375 268.1513366699219 3105.867431640625 285.327392578125 2746.356201171875 289.3241882324219 2759.6943359375 304.27252197265625 2887.652587890625 310.3108215332031 57373.22265625 338.305419921875 36136.01953125 351.4512023925781 2962.416259765625 357.9274597167969 3152.43310546875 403.4263610839844 2948.572021484375 412.8096618652344 2964.659912109375 413.2673034667969 4889.56396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBP PEPMASS=531.365356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H46N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(35)33-24(16-22-18-29-20-31-22)27(36)34-25(28(37)38)17-23-19-30-21-32-23/h18-21,24-25H,2-17H2,1H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36)(H,37,38)/t24-,25-/m0/s1 INCHIAUX=POHNZFXERMLUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBP SCANS=1324 ADDUCT=[M+H]+ EXACTMASS=530.35805 FORMULA=C28H46N6O4 SPLASH=splash10-03di-2901010000-f72b9e0e1a05e9441547 MS2_EXPLAINED_INTENSITY=0.8535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.29368209838867 2909.747802734375 62.29780578613281 2621.26611328125 64.62411499023438 2742.759765625 71.0855712890625 4098.99267578125 73.0284652709961 4824.373046875 78.65333557128906 3119.552490234375 81.04469299316406 3278.85205078125 83.0604248046875 41203.68359375 85.10111999511719 2952.210205078125 89.05982971191406 5064.5859375 93.04480743408203 36646.3984375 95.06046295166016 20634.470703125 97.93323516845703 3383.18017578125 107.68450927734375 3410.44091796875 107.75515747070312 3053.061767578125 110.07141876220703 410166.03125 125.6794204711914 3020.12060546875 126.20106506347656 3189.605712890625 133.0860137939453 4951.1533203125 156.07687377929688 144891.546875 173.4167938232422 3170.729248046875 182.5299072265625 3531.44775390625 208.90594482421875 2924.752685546875 275.12554931640625 4668.70556640625 301.8856506347656 3209.815185546875 326.6401672363281 2727.590576171875 329.8978271484375 2885.06005859375 336.4705810546875 3342.704833984375 342.5348205566406 3043.474365234375 348.3011779785156 18677.287109375 376.29608154296875 51855.515625 394.30572509765625 4025.779541015625 513.3551635742188 20446.78515625 531.3656616210938 73234.4375 531.3897705078125 4969.828125 548.4967651367188 3148.598876953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBQ PEPMASS=507.39035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBQ SCANS=2521 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2902010000-5956404266d6f2053e19 MS2_EXPLAINED_INTENSITY=0.8631 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.03470230102539 12382.783203125 56.04950714111328 44482.2265625 56.37685775756836 101251.4453125 57.06993103027344 34901.14453125 63.520748138427734 13166.791015625 65.59565734863281 13801.0048828125 68.04950714111328 60234.234375 68.67688751220703 14781.4443359375 69.06988525390625 42527.82421875 71.08557891845703 18536.61328125 75.42694854736328 12377.7646484375 81.04474639892578 60788.5703125 81.0699234008789 19314.583984375 82.05265045166016 48679.48046875 83.02010345458984 16433.19140625 83.06040954589844 982407.125 83.52117156982422 14797.482421875 86.09647369384766 568313.625 86.75959777832031 14903.2080078125 88.60545349121094 15536.6357421875 89.49498748779297 14093.3720703125 93.04476928710938 814256.875 95.06044006347656 539846.4375 95.0855484008789 37419.9765625 95.32907104492188 14210.8779296875 105.06990814208984 54606.5390625 106.06134796142578 18032.16015625 106.15380859375 16837.1484375 110.07124328613281 8936618.0 110.07623291015625 35095.62109375 110.07791900634766 20300.296875 110.07866668701172 17628.66015625 111.05538940429688 29812.896484375 111.07479095458984 24990.865234375 112.0870361328125 15488.291015625 131.8786163330078 14366.005859375 132.23817443847656 13323.2119140625 133.3384552001953 16218.72265625 138.06622314453125 34275.26171875 147.8499298095703 16055.8603515625 148.7156524658203 13590.1015625 150.973388671875 14070.25390625 156.0768585205078 1920054.75 178.1338653564453 108325.625 194.3800811767578 12923.0029296875 194.40020751953125 13386.23046875 222.02719116210938 15206.703125 223.1555633544922 73454.3828125 234.12322998046875 15983.033203125 239.96762084960938 13964.0810546875 251.15057373046875 38462.453125 269.16107177734375 209855.015625 332.3059387207031 30763.810546875 348.3011474609375 913614.75 376.29608154296875 1751127.75 387.7412414550781 17099.1640625 394.30657958984375 78262.5078125 451.18011474609375 16035.7763671875 489.38055419921875 159680.9375 507.3626403808594 65280.97265625 507.3907165527344 2180587.0 508.3955993652344 25371.458984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBR PEPMASS=507.390533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBR SCANS=2446 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2903010000-3efe07ca1f133fe14a30 MS2_EXPLAINED_INTENSITY=0.8797 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 70064.9609375 56.37686538696289 75747.3046875 57.069908142089844 37194.53515625 60.47357940673828 17354.3515625 66.30032348632812 15445.4384765625 68.04952239990234 43352.421875 69.0699462890625 49511.6640625 69.5507583618164 12717.45703125 69.99820709228516 11715.4619140625 71.0855712890625 20365.130859375 78.33460998535156 12725.25 80.80162811279297 13046.875 81.0448226928711 76090.3671875 81.06981658935547 13746.6259765625 82.05260467529297 28396.08984375 83.06044006347656 958899.9375 83.08550262451172 14051.037109375 83.5059814453125 12015.365234375 84.23725128173828 13137.796875 85.10120391845703 19011.552734375 85.88185119628906 12338.25 86.09648895263672 247824.0625 93.04289245605469 19754.412109375 93.04480743408203 656440.1875 95.06045532226562 424463.96875 95.08555603027344 19801.2734375 96.22657012939453 12189.837890625 101.13089752197266 13050.490234375 105.0698471069336 62207.796875 109.06356811523438 13681.5947265625 110.06485748291016 17485.275390625 110.07125854492188 8290913.0 110.07628631591797 27209.349609375 110.07736206054688 16620.26171875 111.05543518066406 41246.4921875 111.07489776611328 25420.796875 121.03968048095703 15319.9951171875 122.15386962890625 12729.2060546875 147.1144561767578 14306.4736328125 156.076904296875 639745.1875 157.09913635253906 11976.638671875 160.88272094726562 13535.1630859375 164.81112670898438 12751.201171875 178.13409423828125 118726.5859375 223.15541076660156 57254.27734375 231.12208557128906 14411.04296875 251.15025329589844 36332.828125 252.9634552001953 12491.642578125 269.1610107421875 175622.203125 284.58660888671875 12901.4609375 332.3061218261719 37973.36328125 348.3012390136719 1090722.5 348.3157958984375 22507.0546875 367.2536315917969 12499.6630859375 371.60260009765625 12456.9365234375 376.2961730957031 2184675.5 377.29888916015625 15837.4541015625 392.3012390136719 12978.07421875 394.3067626953125 124740.6875 394.6726379394531 12278.8701171875 399.6496887207031 13455.8154296875 419.1673583984375 16084.826171875 489.38018798828125 89816.46875 507.39080810546875 1687212.25 535.6008911132812 14033.6708984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBS PEPMASS=529.372375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBS SCANS=2523 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-3401090000-1f6712d14b21acd379d4 MS2_EXPLAINED_INTENSITY=0.4852 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06999969482422 4216.47705078125 58.81932067871094 22156.978515625 67.30178833007812 3207.6591796875 69.81912994384766 3004.689208984375 70.06510925292969 4119.21240234375 70.08392333984375 3111.78369140625 72.08086395263672 25442.189453125 74.06006622314453 3116.39208984375 79.05422973632812 4785.28076171875 83.0604019165039 28045.150390625 84.04441833496094 47085.63671875 84.0808334350586 21429.3984375 86.65072631835938 2979.818359375 89.05982971191406 17832.208984375 96.05259704589844 3408.927490234375 97.05342102050781 3076.4638671875 101.0709228515625 6522.1044921875 101.24964904785156 2714.7568359375 103.05436706542969 5264.0869140625 105.06993103027344 90665.4453125 106.07345581054688 5223.24072265625 110.07133483886719 10147.1474609375 121.06512451171875 3764.036865234375 124.18534851074219 2924.986328125 129.06593322753906 5148.31005859375 129.10240173339844 6989.50537109375 130.04994201660156 22932.76171875 131.08578491210938 3637.491455078125 132.0533447265625 6821.99365234375 133.037353515625 11072.7802734375 133.0860137939453 10145.7412109375 135.13636779785156 2808.82177734375 147.07650756835938 33404.8671875 147.59519958496094 3343.069091796875 151.4765167236328 2812.943359375 160.04806518554688 6367.9990234375 166.27484130859375 3172.490234375 169.50643920898438 2863.489501953125 177.11253356933594 2951.032470703125 178.05880737304688 30138.646484375 216.5738525390625 3324.322998046875 229.1183624267578 4112.14599609375 256.2637634277344 23207.31640625 269.75274658203125 3734.172607421875 367.2957458496094 48724.9453125 380.18280029296875 3208.53271484375 392.3135681152344 13787.2275390625 398.2777404785156 20990.0234375 399.7574462890625 3178.418212890625 406.57269287109375 3222.772705078125 416.28857421875 16039.1318359375 442.1043395996094 3040.741943359375 474.4386291503906 3613.014892578125 529.2777709960938 4864.72412109375 529.3726196289062 490269.65625 529.4054565429688 5868.9853515625 529.4117431640625 7343.2587890625 530.3737182617188 3974.91259765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBT PEPMASS=529.372498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBT SCANS=2498 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-5701090000-2241c315382c18a4bdad MS2_EXPLAINED_INTENSITY=0.5452 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993103027344 3384.202392578125 58.819332122802734 17114.083984375 60.443092346191406 3176.9111328125 61.903297424316406 2673.897705078125 62.5426025390625 2866.244384765625 62.98183822631836 3524.001953125 65.1733627319336 3019.57666015625 66.75361633300781 3538.651123046875 67.13034057617188 3012.4130859375 68.24026489257812 2973.717041015625 68.60979461669922 2676.447998046875 70.06517791748047 10074.71875 71.08563232421875 3392.880615234375 72.08081817626953 58016.4921875 79.05426788330078 3426.082763671875 81.71957397460938 3050.761474609375 83.06043243408203 13705.7958984375 84.04296875 4673.9599609375 84.0444564819336 62904.640625 84.08081817626953 13509.15625 89.05978393554688 18663.5703125 95.81175231933594 2715.63916015625 97.38062286376953 3186.32568359375 97.6453628540039 3151.449951171875 101.0710220336914 11055.369140625 105.06999206542969 95650.7578125 106.07330322265625 8067.8466796875 106.87469482421875 2872.701416015625 107.81132507324219 2781.02294921875 110.07139587402344 4339.8408203125 122.97314453125 2616.68408203125 129.72732543945312 2966.3408203125 130.050048828125 53438.7890625 132.05345153808594 4401.8603515625 133.0374298095703 4507.48193359375 133.0860595703125 8129.3349609375 136.5030059814453 3129.332763671875 147.0765838623047 105095.4765625 147.0803680419922 5833.697265625 149.6959991455078 2689.05517578125 176.23851013183594 2660.406494140625 177.11233520507812 3648.229248046875 178.05874633789062 29110.392578125 233.39317321777344 3252.63427734375 256.26385498046875 13188.666015625 258.33697509765625 2814.794921875 269.8935852050781 3410.1630859375 297.9513854980469 3311.0087890625 299.05474853515625 2682.698486328125 300.1768798828125 2904.55419921875 338.3060302734375 4168.76220703125 338.7332458496094 3045.279541015625 367.2958679199219 28144.232421875 386.775390625 3282.0517578125 388.24420166015625 3193.826904296875 392.313720703125 24440.03515625 398.2780456542969 9096.697265625 416.2874755859375 5089.2080078125 467.68988037109375 2834.6845703125 529.346435546875 10699.44140625 529.3727416992188 383573.96875 529.4024047851562 3597.569091796875 529.4120483398438 3232.891357421875 529.44189453125 9174.357421875 530.3758544921875 3333.496337890625 548.8721923828125 3606.0927734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBU PEPMASS=522.401489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(34)32-25(20-23-21-30-22-31-23)27(35)33-24(28(36)37)17-15-16-19-29/h21-22,24-25H,2-20,29H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=GZILRABRZINFNC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBU SCANS=1604 ADDUCT=[M+H]+ EXACTMASS=521.39411 FORMULA=C28H51N5O4 SPLASH=splash10-03di-3902010000-e95d55707cf8cdeaeb78 MS2_EXPLAINED_INTENSITY=0.8799 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 24134.115234375 57.06998825073242 13543.685546875 58.04074478149414 15647.0703125 58.04480743408203 5385.29736328125 59.1445426940918 3572.055419921875 60.26484298706055 3256.316162109375 64.84957885742188 3429.7841796875 67.05431365966797 6220.267578125 68.04959869384766 10471.408203125 68.4573745727539 2839.47412109375 69.03927612304688 3571.5986328125 72.69923400878906 3572.341796875 77.92549896240234 3138.23828125 80.08290100097656 3297.248046875 80.46649932861328 3039.874755859375 81.0447998046875 18647.1875 81.0699691772461 5891.77490234375 82.05260467529297 9497.4140625 83.05813598632812 4333.85693359375 83.06047821044922 258783.3125 84.04448699951172 130804.140625 84.08087158203125 116132.1875 85.10128021240234 4583.11279296875 86.06008911132812 3467.977294921875 89.05973815917969 5726.1220703125 93.04484558105469 166139.421875 93.04678344726562 6739.5888671875 95.06050109863281 98424.4921875 95.08554077148438 6827.3125 98.8292236328125 3351.278564453125 101.07111358642578 16450.919921875 102.05506896972656 6383.55712890625 105.06999206542969 45526.58203125 106.07353973388672 5987.92431640625 108.35167694091797 3315.685546875 110.04183197021484 4588.60595703125 110.07135009765625 1846736.25 110.07635498046875 7672.34326171875 111.0553970336914 5863.68994140625 111.07479095458984 9389.96484375 111.87306213378906 3421.4287109375 115.97166442871094 3352.984619140625 121.03978729248047 3601.431396484375 129.0659637451172 4877.90625 129.10250854492188 30309.111328125 130.050048828125 30700.556640625 133.08602905273438 3637.056640625 136.4475860595703 3205.978515625 147.07667541503906 20692.76953125 147.07981872558594 3631.8779296875 149.3184814453125 3600.9599609375 155.0928955078125 4860.60107421875 156.07696533203125 418340.4375 156.08035278320312 3513.9375 161.4019012451172 3240.625 175.09780883789062 3865.14794921875 176.08209228515625 14941.2021484375 183.4465789794922 3035.56884765625 183.45248413085938 3534.26416015625 216.84532165527344 3462.55029296875 221.1037139892578 13126.9228515625 231.12440490722656 6420.3955078125 247.8341827392578 3301.288818359375 248.1149139404297 3701.263427734375 249.09849548339844 17632.1015625 256.2636413574219 25177.29296875 266.1258239746094 4229.77392578125 267.10906982421875 4533.93408203125 284.13592529296875 20261.001953125 290.396728515625 3458.687744140625 328.1897888183594 3784.854736328125 332.30633544921875 6904.43115234375 348.2811279296875 4846.4853515625 348.3013610839844 168978.765625 348.31549072265625 5183.5927734375 367.2953186035156 9291.1884765625 367.33251953125 4550.37548828125 376.2963562011719 410289.3125 389.3153076171875 4520.7333984375 394.30694580078125 8305.0205078125 437.1681823730469 3381.24169921875 486.3818359375 5597.435546875 504.3549499511719 33705.5625 504.3918151855469 10261.47265625 505.3393859863281 30411.78125 520.8215942382812 3604.43798828125 522.3338623046875 9286.78515625 522.3656005859375 305559.25 522.4022216796875 96349.8671875 522.4452514648438 3181.819091796875 523.3497924804688 4927.16552734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBV PEPMASS=525.346924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H48N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)30-24(19-22-20-28-21-29-22)26(33)31-23(27(34)35)17-18-36-2/h20-21,23-24H,3-19H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=UQCGJQWNFKPIBL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBV SCANS=2193 ADDUCT=[M+H]+ EXACTMASS=524.33963 FORMULA=C27H48N4O4S SPLASH=splash10-03di-3904010000-a51def749f6cef312376 MS2_EXPLAINED_INTENSITY=0.877 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 16695.1328125 57.070003509521484 6044.15380859375 58.37207794189453 10464.279296875 58.56722640991211 2960.763671875 61.01070022583008 4520.27392578125 66.26615142822266 2812.9375 66.35928344726562 3610.17822265625 67.05425262451172 5329.498046875 68.0495834350586 6987.2666015625 69.0699462890625 2735.2412109375 70.06519317626953 8391.77734375 71.08556365966797 4500.6865234375 75.7536392211914 3019.643798828125 81.04483032226562 13976.666015625 81.3159408569336 2878.333251953125 82.05265045166016 6087.859375 82.21649169921875 3088.34521484375 83.06045532226562 148014.859375 83.3598403930664 3355.87548828125 84.29931640625 3153.687744140625 87.80558776855469 3708.147216796875 89.0598373413086 8774.84765625 89.39019775390625 2800.285400390625 93.0448226928711 123888.7421875 95.06050872802734 62398.7890625 95.08544921875 4830.41943359375 103.38997650146484 2818.614013671875 105.06999969482422 4023.01123046875 110.07140350341797 1155716.5 110.07630920410156 5434.826171875 111.0555648803711 5390.35009765625 111.07478332519531 4806.03857421875 129.2664031982422 3583.6162109375 138.06639099121094 4178.05322265625 145.16189575195312 2772.45947265625 147.94537353515625 3558.109130859375 148.0872344970703 6293.2666015625 156.07691955566406 12757.6826171875 158.6667938232422 3024.182861328125 165.7388916015625 3090.90869140625 174.50355529785156 3055.482421875 177.20965576171875 3092.814208984375 177.48117065429688 3221.645751953125 180.8070068359375 2852.35009765625 193.10861206054688 10911.244140625 222.8874053955078 2931.000732421875 253.2383270263672 3772.985107421875 269.1072692871094 9324.87890625 287.1177062988281 31430.513671875 310.1747131347656 3412.42626953125 317.7383117675781 3010.959228515625 330.8367004394531 2868.42724609375 331.0664978027344 3194.774169921875 332.30657958984375 3277.94384765625 348.2872314453125 5752.30078125 348.3013916015625 195347.09375 348.3157043457031 5468.1728515625 376.2962646484375 342703.46875 377.3001708984375 4202.56591796875 380.5513916015625 3026.67822265625 389.0047912597656 3554.7080078125 394.3072814941406 17438.3203125 396.67724609375 3089.5537109375 409.9195556640625 2915.5615234375 458.0856018066406 3330.621826171875 467.708984375 3423.077880859375 507.3374328613281 16699.61328125 516.8883056640625 3174.91943359375 525.347412109375 207479.015625 540.1983032226562 3541.750244140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBW PEPMASS=541.374961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)34-27(22-26-23-32-24-33-26)30(37)35-28(31(38)39)21-25-18-15-14-16-19-25/h14-16,18-19,23-24,27-28H,2-13,17,20-22H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=BCRLKDVHTQFGTO-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBW SCANS=2452 ADDUCT=[M+H]+ EXACTMASS=540.36756 FORMULA=C31H48N4O4 SPLASH=splash10-03di-2902010000-09375aeb6d2ddf2be279 MS2_EXPLAINED_INTENSITY=0.8827 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.59540939331055 13460.6552734375 59.67484664916992 13092.5556640625 60.15294647216797 64316.24609375 66.97676849365234 13196.4658203125 68.049560546875 25102.875 70.06519317626953 465007.0 81.0447769165039 77125.6015625 82.05264282226562 45481.4375 83.06043243408203 797285.6875 90.16056060791016 13520.2626953125 93.0447998046875 619462.9375 93.07008361816406 19843.666015625 94.55304718017578 14473.958984375 95.06047821044922 353986.65625 103.05435180664062 69132.6640625 110.0648193359375 16089.5791015625 110.07135009765625 6195722.0 110.07640075683594 20473.52734375 110.08056640625 13055.73046875 111.05531311035156 19499.751953125 111.07479095458984 18293.59375 116.96878814697266 13999.2685546875 120.08094787597656 886076.75 129.36727905273438 14103.134765625 130.0655059814453 16080.267578125 138.06637573242188 18203.09375 146.603759765625 14922.501953125 156.07247924804688 19749.51171875 156.07688903808594 1477049.375 186.98019409179688 14236.001953125 188.67945861816406 13000.8603515625 202.80235290527344 15770.0908203125 203.2814483642578 13388.6357421875 212.11851501464844 56948.20703125 227.38877868652344 22995.03515625 257.1396789550781 19864.015625 263.0545349121094 13249.3740234375 278.1080017089844 14831.6044921875 285.134765625 58617.234375 291.19305419921875 13776.4111328125 303.1455383300781 117040.265625 308.2342224121094 14773.443359375 308.294921875 49686.98828125 332.306640625 18833.650390625 336.2904968261719 71912.8828125 348.3012390136719 696530.0625 376.296142578125 1253418.625 377.2994079589844 40079.35546875 385.322265625 17940.052734375 394.3073425292969 42823.125 432.47161865234375 13850.69921875 485.34185791015625 13748.6171875 495.1448669433594 13859.1201171875 523.3646850585938 112695.8203125 541.3751220703125 1336650.75 541.4448852539062 36453.7890625 542.37744140625 49210.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBX PEPMASS=491.35926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(32)30-23(19-22-20-28-21-29-22)26(33)31-18-15-16-24(31)27(34)35/h20-21,23-24H,2-19H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=LLJIRQIIBMFEMH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBX SCANS=2191 ADDUCT=[M+H]+ EXACTMASS=490.35191 FORMULA=C27H46N4O4 SPLASH=splash10-00dl-9201500000-6167d675283cde08c971 MS2_EXPLAINED_INTENSITY=0.6733 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.91879653930664 4336.30859375 54.142398834228516 4218.6240234375 54.59563446044922 48744.12109375 55.69645309448242 4429.2353515625 57.06998825073242 12703.4716796875 57.977630615234375 3564.607666015625 58.191429138183594 3699.85546875 58.98406982421875 3647.637451171875 61.0107536315918 4995.4150390625 63.10141372680664 4454.654296875 64.28904724121094 4284.3525390625 66.18573760986328 4563.94970703125 68.04955291748047 12390.8427734375 70.06173706054688 3609.4775390625 70.06238555908203 4354.13330078125 70.0628890991211 5615.587890625 70.06517791748047 1656480.5 70.06755828857422 5659.42236328125 71.08568572998047 4909.27294921875 75.8091812133789 4368.4375 76.02155303955078 13291.5029296875 78.1906509399414 4218.94873046875 79.9783935546875 4107.21728515625 80.79251098632812 4082.076904296875 81.0699462890625 5446.787109375 82.05268096923828 4703.40380859375 83.06048583984375 14086.1123046875 86.24823760986328 3932.421142578125 89.05978393554688 13594.65234375 93.0447998046875 13492.6611328125 95.06044006347656 19531.923828125 95.08556365966797 6356.41796875 101.05183410644531 3577.49853515625 104.05296325683594 4599.93359375 105.07000732421875 38090.765625 110.07144927978516 254837.6875 121.06500244140625 10428.166015625 133.08607482910156 11082.9697265625 138.06629943847656 4126.541015625 142.77655029296875 4302.666015625 150.05850219726562 17773.587890625 156.07691955566406 105416.015625 159.94647216796875 3818.753173828125 161.5405731201172 3937.220947265625 162.1027069091797 16661.47265625 166.06149291992188 5759.84521484375 167.83001708984375 4415.32177734375 221.6268310546875 4680.1982421875 235.11924743652344 43796.125 253.12977600097656 18652.048828125 257.63922119140625 3702.556884765625 308.2951965332031 177581.484375 322.6820068359375 3964.63232421875 335.3055114746094 4008.679443359375 336.2901916503906 184468.375 367.6826171875 4499.6630859375 377.1914367675781 3827.44970703125 396.19879150390625 3688.892822265625 401.3673400878906 4154.009765625 429.35986328125 4868.63427734375 473.3490905761719 46835.07421875 481.94598388671875 4453.2275390625 491.3596496582031 1094472.625 492.3633728027344 8874.2197265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBY PEPMASS=495.354081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H46N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(32)29-22(17-21-18-27-19-28-21)25(33)30-24(20(2)31)26(34)35/h18-20,22,24,31H,3-17H2,1-2H3,(H,27,28)(H,29,32)(H,30,33)(H,34,35)/t20-,22+,24+/m1/s1 INCHIAUX=QPJUTBFGNDWXLI-SFLYRZDNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBY SCANS=1906 ADDUCT=[M+H]+ EXACTMASS=494.34682 FORMULA=C26H46N4O5 SPLASH=splash10-03di-3902200000-6f3878dc396d8218e004 MS2_EXPLAINED_INTENSITY=0.8996 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03832244873047 17383.69140625 55.03950119018555 19617.59765625 56.049537658691406 34037.3828125 57.0699348449707 21891.388671875 64.62515258789062 4418.544921875 66.26045989990234 3967.740478515625 67.05429077148438 6178.43017578125 68.04953002929688 12859.0029296875 69.76348114013672 4435.80810546875 70.0652084350586 4556.38525390625 70.33759307861328 4284.97998046875 71.08560180664062 8653.4931640625 74.05888366699219 7535.7666015625 74.06009674072266 70058.4140625 79.57897186279297 4159.86376953125 81.04476928710938 32186.853515625 81.06985473632812 9740.3955078125 82.05259704589844 9911.34375 82.10041809082031 4606.97412109375 83.0604476928711 296795.0625 83.08557891845703 4676.9638671875 84.04428100585938 4803.09423828125 85.49668884277344 4404.36181640625 86.34385681152344 4132.2783203125 87.7702407836914 3976.15625 93.04289245605469 9142.2822265625 93.04480743408203 237394.84375 94.52789306640625 3747.939208984375 95.06047821044922 138320.3125 95.08561706542969 8404.47265625 108.05570983886719 4574.4853515625 110.07129669189453 2480120.75 110.0762710571289 7430.33642578125 111.05551147460938 6084.8505859375 111.07476806640625 11077.943359375 112.34480285644531 4597.96142578125 115.08055114746094 4425.85888671875 121.03974151611328 4235.3232421875 121.07640838623047 4490.34375 122.07154846191406 11180.1416015625 130.04994201660156 7143.25244140625 138.1027374267578 9126.61328125 148.08714294433594 6115.765625 156.076904296875 340596.90625 156.08277893066406 6664.22998046875 166.09765625 18768.017578125 167.09268188476562 6970.0087890625 168.24615478515625 4117.4140625 184.68565368652344 3770.97509765625 193.10879516601562 6667.7734375 194.09259033203125 4783.8525390625 195.08804321289062 8130.26416015625 199.60386657714844 4960.375 239.1140594482422 48673.53515625 241.66348266601562 3927.345458984375 249.04257202148438 4318.85205078125 249.59255981445312 4578.2568359375 254.11691284179688 4473.59375 257.1249084472656 36404.17578125 259.65576171875 3669.517578125 297.0354309082031 5084.9931640625 332.3064270019531 10026.763671875 340.284423828125 9310.3076171875 348.2895812988281 4251.53369140625 348.30120849609375 317777.65625 348.3157043457031 6321.447265625 374.9847717285156 4135.34375 376.2961730957031 531987.625 377.2997741699219 8741.455078125 394.30645751953125 24382.775390625 433.3179931640625 16277.5244140625 435.082763671875 5037.65869140625 459.3338317871094 9164.869140625 477.3214416503906 7857.91064453125 477.3438415527344 374190.6875 478.3465576171875 5510.17041015625 495.30615234375 8482.1181640625 495.32763671875 9043.044921875 495.35455322265625 440706.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWBZ PEPMASS=580.385816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-31(39)37-29(21-26-23-34-24-36-26)32(40)38-30(33(41)42)20-25-22-35-28-18-16-15-17-27(25)28/h15-18,22-24,29-30,35H,2-14,19-21H2,1H3,(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=GRKCWHFIHXPFHM-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWBZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWBZ SCANS=2246 ADDUCT=[M+H]+ EXACTMASS=579.37846 FORMULA=C33H49N5O4 SPLASH=splash10-08fr-1901010000-8af116e53a9bc9d7af20 MS2_EXPLAINED_INTENSITY=0.8658 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.48751068115234 14834.64453125 68.0495376586914 5278.70556640625 71.0855712890625 6947.78662109375 81.0447769165039 11065.34765625 82.05266571044922 4211.3310546875 83.06043243408203 138978.1875 84.20275115966797 3189.546875 89.05973052978516 7092.42529296875 93.04480743408203 107398.2265625 95.06047821044922 62158.9140625 98.9681167602539 3601.903076171875 104.90579223632812 2904.620361328125 105.06988525390625 8748.5126953125 108.86289978027344 3103.73193359375 110.04088592529297 4482.40234375 110.06688690185547 5190.95361328125 110.07139587402344 1091422.0 110.07644653320312 5071.353515625 111.05538940429688 5082.3798828125 111.07465362548828 5992.90869140625 113.91973114013672 3258.279541015625 115.05442810058594 6938.71533203125 117.05752563476562 8162.619140625 118.06539916992188 4916.54541015625 129.16497802734375 3684.445068359375 130.0652618408203 36535.20703125 130.13031005859375 3340.40966796875 132.08096313476562 91640.7734375 136.36026000976562 3522.975830078125 138.0660858154297 3504.392578125 142.0653076171875 16647.935546875 143.96151733398438 3071.027587890625 144.080810546875 4722.4404296875 146.0601806640625 9532.0908203125 156.076904296875 543002.25 158.08428955078125 3160.94287109375 159.09182739257812 178986.15625 159.0953826904297 1838.4976806640625 160.0758514404297 8881.427734375 164.4264678955078 3134.658935546875 165.6697998046875 3034.6572265625 169.0761260986328 14325.42578125 170.06021118164062 34580.39453125 187.08670043945312 8418.0849609375 187.59202575683594 3163.502197265625 188.07081604003906 5929.8759765625 218.90072631835938 3110.144775390625 224.1182861328125 6753.09033203125 227.3878631591797 3084.137451171875 237.4922637939453 3275.52734375 264.85614013671875 2883.267333984375 270.8034362792969 2977.732177734375 282.2721252441406 3332.22412109375 296.15069580078125 3475.91064453125 301.06610107421875 3375.644775390625 324.1461486816406 5082.1513671875 325.1300354003906 6183.35107421875 342.1561584472656 19110.62890625 344.9093933105469 3164.34326171875 348.3013000488281 88895.8203125 369.342529296875 3306.249755859375 376.2961730957031 190585.1875 394.30706787109375 7481.35009765625 397.3214416503906 11324.1982421875 401.10595703125 3283.150146484375 425.31707763671875 6094.873046875 442.2043762207031 4058.793212890625 524.34814453125 3863.51904296875 562.3741455078125 22878.55859375 580.3860473632812 327399.25 581.3884887695312 10564.111328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC0 PEPMASS=493.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC0 SCANS=2241 ADDUCT=[M+H]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-03di-3902100000-3581a15c5f0d864c1b77 MS2_EXPLAINED_INTENSITY=0.8715 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.88482666015625 14593.013671875 54.81954574584961 89105.2421875 55.054264068603516 57741.29296875 55.09843826293945 15414.173828125 56.04952621459961 48507.75 56.54938507080078 16428.607421875 57.069915771484375 103230.1171875 59.454612731933594 14416.560546875 60.961265563964844 15949.375 68.04953002929688 58590.7109375 70.06520080566406 45666.2421875 71.04243469238281 15064.439453125 71.08555603027344 31889.294921875 71.49794006347656 15624.3349609375 72.08082580566406 549829.5625 72.56121826171875 16279.3818359375 73.70526123046875 14935.1083984375 74.08341979980469 14287.0595703125 75.30863189697266 17546.083984375 75.78105163574219 15277.255859375 81.04475402832031 49456.57421875 82.05256652832031 51612.03125 83.06043243408203 975617.9375 89.27467346191406 16291.4501953125 89.9030990600586 14948.8447265625 92.55200958251953 16174.8857421875 93.04479217529297 761505.4375 95.0604476928711 531830.8125 106.5547103881836 14411.3515625 106.58039093017578 16409.083984375 107.56578063964844 16251.3427734375 110.066162109375 43210.28515625 110.0712890625 8841828.0 110.0764389038086 19073.001953125 110.07755279541016 20107.62109375 111.05534362792969 20669.45703125 130.04489135742188 15262.373046875 137.8230438232422 17786.689453125 141.97071838378906 18377.419921875 143.69024658203125 15867.28515625 146.2864227294922 16138.1328125 156.07247924804688 25053.0859375 156.07688903808594 1469962.0 156.08050537109375 17262.2421875 164.1183319091797 98399.53125 166.06112670898438 16335.1181640625 173.7215118408203 15104.291015625 181.00741577148438 15243.2392578125 208.76869201660156 17966.80859375 209.13990783691406 89870.8359375 224.56033325195312 16700.876953125 237.13475036621094 53932.515625 255.14559936523438 184802.96875 332.3059997558594 26244.802734375 348.2872314453125 33678.92578125 348.30120849609375 1024346.25 376.2961120605469 2019732.5 394.30645751953125 73753.5390625 418.5121154785156 15951.0625 475.3642578125 143782.90625 493.3751525878906 1926408.625 493.3992919921875 28709.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC1 PEPMASS=515.35675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC1 SCANS=2238 ADDUCT=[M+Na]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-014i-1200090000-656b7a2433980c011457 MS2_EXPLAINED_INTENSITY=0.279 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.72856140136719 2684.11669921875 56.049583435058594 2813.5068359375 57.26203918457031 26211.806640625 59.9907112121582 2753.86279296875 61.68208694458008 2780.61279296875 64.19019317626953 2755.06494140625 69.84183502197266 2852.6787109375 70.06513977050781 13875.1728515625 71.06839752197266 3299.009033203125 73.02839660644531 2981.23876953125 74.52010345458984 3122.552734375 75.93167114257812 2866.106201171875 83.0604248046875 4874.30419921875 84.0444107055664 12627.63671875 84.08086395263672 13959.1259765625 85.101318359375 3219.609619140625 89.0597915649414 10671.63671875 100.7447509765625 3365.792724609375 102.0550537109375 5821.18115234375 104.11953735351562 2928.233154296875 109.06542205810547 2858.328857421875 110.0714111328125 14387.37890625 129.10231018066406 4396.43115234375 130.05007934570312 3347.49853515625 132.0533447265625 8340.8359375 133.0374298095703 12913.787109375 133.08607482910156 8628.421875 140.06838989257812 3519.904296875 140.6703643798828 2979.599853515625 148.8498077392578 2780.39013671875 150.0585174560547 5640.287109375 150.20904541015625 2841.398193359375 151.0615997314453 3094.7939453125 160.04823303222656 6048.2880859375 162.7757110595703 2972.14501953125 167.87710571289062 3268.51708984375 178.05905151367188 35307.46484375 181.58399963378906 2750.438720703125 191.09039306640625 2937.294921875 192.52108764648438 3181.77490234375 194.7115020751953 2719.627685546875 195.626220703125 3022.0556640625 203.18389892578125 2842.475830078125 224.0645751953125 2973.6953125 238.29617309570312 2973.55322265625 270.67926025390625 3204.88623046875 288.077392578125 3329.3291015625 310.2746276855469 4921.0244140625 378.2983093261719 5420.53271484375 388.15557861328125 3434.718017578125 398.27801513671875 41174.86328125 414.43841552734375 3175.90771484375 416.2890319824219 28424.28515625 459.6761169433594 2870.5615234375 484.7858581542969 3231.211181640625 513.4671630859375 2821.9892578125 515.357177734375 559081.0625 515.3983154296875 9029.216796875 515.4225463867188 3966.1005859375 516.35986328125 7118.12744140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC2 PEPMASS=483.415559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC2 SCANS=3836 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-000i-9002000000-30bea683b37a640f9148 MS2_EXPLAINED_INTENSITY=0.9702 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.64414596557617 10117.369140625 55.68824768066406 9826.1240234375 55.68914794921875 12396.9853515625 57.06993865966797 48068.125 58.06513214111328 13567.2275390625 67.05426025390625 12325.9404296875 69.06995391845703 331809.28125 71.08558654785156 49771.5546875 76.20120239257812 11646.6669921875 81.06990814208984 15941.88671875 85.10111236572266 17337.3203125 85.3464584350586 9316.1806640625 86.09272766113281 11274.859375 86.09642791748047 5075789.0 86.0999755859375 9381.697265625 86.10120391845703 9946.55859375 87.09982299804688 23765.2578125 89.05976104736328 20885.3671875 92.2138900756836 10094.998046875 95.08562469482422 16041.1572265625 98.24815368652344 10887.5205078125 120.74327087402344 9791.9384765625 124.1035385131836 10037.4072265625 130.93917846679688 10000.8623046875 132.10205078125 255189.84375 133.08609008789062 13181.31640625 133.4871826171875 9984.259765625 140.80825805664062 11955.072265625 171.8346710205078 10104.8076171875 245.18609619140625 24042.107421875 292.6986389160156 9914.07421875 324.326416015625 910538.375 324.3394775390625 12673.9345703125 352.32135009765625 628605.125 352.3362731933594 11109.7470703125 353.3248596191406 17632.234375 424.72381591796875 11410.08984375 426.4026794433594 10846.2431640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC3 PEPMASS=505.397705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC3 SCANS=3823 ADDUCT=[M+Na]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0a4i-3100090000-a7771a959b8698465444 MS2_EXPLAINED_INTENSITY=0.2889 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.82380676269531 2761.2646484375 56.15544128417969 57442.3203125 57.06991958618164 33933.046875 58.04142379760742 6019.2392578125 58.07330322265625 5019.4404296875 59.049163818359375 5420.21533203125 59.27750015258789 2873.949951171875 61.177146911621094 3102.477294921875 65.0762939453125 3217.814208984375 69.04474639892578 6527.8828125 69.06993103027344 11207.962890625 69.07112121582031 2810.4619140625 71.04912567138672 3301.843505859375 71.08556365966797 36372.95703125 71.98490142822266 3771.304931640625 73.02845001220703 64879.6171875 73.0648193359375 11716.9375 74.03178405761719 3815.277099609375 80.05450439453125 5457.4130859375 80.74827575683594 3060.496826171875 83.08554077148438 4237.2041015625 85.10124206542969 23360.775390625 86.09647369384766 10158.9638671875 86.10456848144531 3830.46435546875 87.04413604736328 27304.484375 89.0579605102539 3592.674072265625 89.05976867675781 157804.96875 90.06314086914062 16176.11328125 94.67487335205078 3050.225341796875 97.10127258300781 5404.5693359375 100.56780242919922 4193.541015625 102.06765747070312 3093.43798828125 114.20489501953125 2783.246826171875 115.30516815185547 2808.1748046875 117.09124755859375 7559.5087890625 122.5809097290039 4644.68701171875 123.72489166259766 3162.60205078125 130.08639526367188 9150.3994140625 131.0703887939453 6129.9228515625 133.08607482910156 75890.640625 134.08926391601562 11649.9931640625 143.09078979492188 3427.735595703125 154.08399963378906 36562.546875 155.09918212890625 5489.06396484375 155.6007843017578 5869.13818359375 168.1069793701172 4931.99365234375 175.0967254638672 5898.06396484375 177.1122589111328 34897.953125 177.61392211914062 8547.7548828125 178.1154022216797 7416.97900390625 199.1256103515625 8221.1123046875 199.98931884765625 2876.145263671875 221.13858032226562 13731.1494140625 222.14193725585938 3240.032470703125 309.1905822753906 4090.72998046875 332.1483459472656 2905.22607421875 392.3138122558594 60600.64453125 421.54754638671875 3190.912109375 504.13916015625 3237.801513671875 505.04364013671875 3299.941162109375 505.3978576660156 1428841.875 505.446044921875 6906.31982421875 505.5080261230469 6004.111328125 506.401123046875 24929.0546875 533.556396484375 3281.38623046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC4 PEPMASS=500.442256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC4 SCANS=3368 ADDUCT=[M+NH3+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-00di-9104000000-d56b57141c9101a3a493 MS2_EXPLAINED_INTENSITY=0.9203 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 23374.07421875 56.97415542602539 2740.718994140625 65.38729858398438 2952.5244140625 67.5677261352539 2931.402099609375 67.97563934326172 2890.3603515625 70.06520080566406 6648.58056640625 70.38195037841797 2717.521728515625 72.08079528808594 361332.5 75.88352966308594 3291.077392578125 76.69361877441406 2821.986572265625 84.0807876586914 4580.05859375 89.05973052978516 7801.783203125 103.05443572998047 3219.385009765625 104.59989166259766 2669.988525390625 105.06993103027344 38862.28125 106.07339477539062 3907.886474609375 107.18716430664062 3115.893310546875 116.4825439453125 2749.61181640625 118.08637237548828 16233.875 125.6351318359375 2643.7490234375 133.08612060546875 5076.69140625 191.37063598632812 3173.40478515625 201.14398193359375 3285.94140625 277.7005615234375 2964.251708984375 299.44012451171875 2642.648681640625 310.3104553222656 57988.29296875 312.1869812011719 2893.376953125 320.5205078125 2920.873779296875 338.3055725097656 143691.859375 389.3912353515625 3383.5107421875 425.1529235839844 2997.845703125 458.42230224609375 2885.2578125 500.3507080078125 9726.3076171875 516.334716796875 3043.041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC5 PEPMASS=498.426528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC5 SCANS=2481 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003r-9702200000-16d27404589667c94675 MS2_EXPLAINED_INTENSITY=0.8716 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.92640686035156 13258.013671875 53.02033996582031 10932.765625 55.05425262451172 21249.005859375 55.38089370727539 58461.1953125 56.04954147338867 63019.91015625 56.20989227294922 11448.365234375 57.06993103027344 55623.6015625 57.45930862426758 13220.595703125 57.75516128540039 11667.478515625 58.8668327331543 13252.287109375 61.48121643066406 11597.44140625 62.23217010498047 13011.0791015625 62.8622932434082 12089.685546875 63.01263427734375 13216.8740234375 66.5538330078125 11613.55078125 67.05431365966797 52549.6015625 69.0699462890625 61018.91015625 70.06520080566406 31612.12109375 70.16374206542969 10886.8447265625 71.0855484008789 38822.49609375 71.65917205810547 11824.125 72.09904479980469 12022.6025390625 81.06997680664062 31201.896484375 84.04450225830078 13072.3056640625 84.08080291748047 4484756.5 84.08402252197266 15736.31640625 85.06485748291016 20280.62890625 85.10127258300781 20313.298828125 86.09650421142578 242032.96875 87.73991394042969 12979.6533203125 95.08570861816406 59294.1328125 101.10747528076172 91170.5 105.07010650634766 14032.7021484375 111.0918197631836 73894.9609375 112.07582092285156 92011.15625 127.44495391845703 12045.3203125 129.10238647460938 3905529.5 129.10865783691406 18762.05078125 129.5858612060547 12808.244140625 130.08644104003906 87539.6953125 132.10198974609375 17840.701171875 147.11297607421875 98566.3671875 147.68345642089844 15066.3837890625 152.1434326171875 16616.025390625 162.3551483154297 12350.669921875 187.20928955078125 13984.6728515625 192.9981231689453 11961.525390625 197.16510009765625 35312.7890625 206.34194946289062 11838.6630859375 243.17063903808594 21802.171875 256.2641906738281 39656.71484375 260.1971435546875 75078.15625 279.6335754394531 14019.4111328125 281.88140869140625 11869.927734375 289.69915771484375 14423.267578125 322.3109130859375 34026.01171875 328.33477783203125 14194.892578125 349.3216552734375 188325.703125 352.3211364746094 14821.5849609375 367.33221435546875 1317813.25 373.27783203125 12378.78125 385.3426818847656 139677.328125 435.9512023925781 12935.1474609375 452.42230224609375 21853.6015625 461.2275085449219 12377.2529296875 480.4163513183594 83103.5234375 481.4004821777344 39630.19140625 498.4269104003906 1254137.0 499.4301452636719 26493.63671875 503.6721496582031 15402.8369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC6 PEPMASS=498.426644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC6 SCANS=2406 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003s-9601200000-8ffe3cc4f375b754f076 MS2_EXPLAINED_INTENSITY=0.843 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.34196090698242 14868.126953125 55.38092041015625 96686.9609375 56.04955291748047 54426.4921875 56.83690643310547 14708.0205078125 57.06997299194336 62240.8046875 58.453102111816406 15481.8818359375 67.05430603027344 77946.46875 69.06995391845703 118974.546875 70.06514739990234 19332.525390625 76.868896484375 15111.244140625 78.91362762451172 16629.904296875 80.9011459350586 15086.71484375 81.06999969482422 25639.228515625 84.08082580566406 4690556.5 84.0837173461914 27000.708984375 84.08399963378906 15484.462890625 85.06486511230469 28239.353515625 85.10128784179688 18565.669921875 86.09471130371094 26496.171875 86.09650421142578 1408425.875 95.0855941772461 33699.02734375 99.19318389892578 16187.2060546875 101.1074447631836 91834.796875 104.49232482910156 14752.990234375 105.71319580078125 14233.9970703125 111.09185791015625 55108.5859375 111.9246597290039 16089.9296875 112.0759506225586 46927.60546875 129.1024169921875 3351466.25 130.08642578125 424580.78125 130.10560607910156 17324.888671875 132.1020050048828 20015.552734375 147.11297607421875 580671.8125 147.1167755126953 22499.791015625 166.1938018798828 20145.072265625 260.1973876953125 65008.640625 309.3810119628906 14657.3701171875 324.32647705078125 64048.76953125 349.3217468261719 155500.4375 352.3215637207031 31389.0859375 367.332275390625 1015016.75 385.3429260253906 114973.90625 433.2284851074219 16112.2548828125 480.41668701171875 77263.765625 481.39996337890625 21723.6171875 498.4269714355469 1962798.625 499.4307556152344 29948.513671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC7 PEPMASS=520.408752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 5; isobaric peaks in run: 5) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC7 SCANS=2479 ADDUCT=[M+Na]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-00di-1100090000-a1399658925df43984fb MS2_EXPLAINED_INTENSITY=0.1651 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.058528900146484 2769.773193359375 57.82334518432617 12192.5302734375 57.944557189941406 3137.443359375 64.77063751220703 2582.77880859375 67.39794158935547 2885.944091796875 70.06510162353516 3881.134521484375 89.05976867675781 7850.1416015625 99.98624420166016 3011.252685546875 105.07000732421875 16150.7763671875 106.58815002441406 3029.593017578125 107.12776184082031 2684.861083984375 110.07132720947266 3141.706298828125 112.6570053100586 2867.4091796875 125.83708953857422 2958.226806640625 133.08607482910156 6060.13232421875 147.319580078125 3019.027587890625 151.0841064453125 4564.92919921875 190.9181365966797 2942.666015625 196.63743591308594 2720.791015625 213.56124877929688 2547.60205078125 219.74606323242188 2655.772216796875 220.93165588378906 2483.76318359375 389.31439208984375 12782.85546875 407.3237609863281 7371.9140625 470.2048034667969 3076.5771484375 487.2566833496094 3321.6572265625 520.3733520507812 3987.955810546875 520.408935546875 280139.71875 521.4120483398438 6396.58935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC8 PEPMASS=501.372101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC8 SCANS=3463 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-000i-9101000000-0dd0a1ba4aa1f9cecf2b MS2_EXPLAINED_INTENSITY=0.9221 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.95315933227539 2904.21142578125 54.616764068603516 2821.9814453125 56.049537658691406 11730.431640625 57.06993103027344 3784.314453125 57.09659957885742 2817.46826171875 58.06520462036133 4131.76318359375 60.21504211425781 2887.13525390625 60.7507209777832 2687.793212890625 61.01070785522461 6028.921875 66.3481674194336 2610.78173828125 69.06993103027344 49099.8671875 69.21854400634766 3715.078125 70.06514739990234 12705.0478515625 71.08558654785156 3011.106689453125 72.08082580566406 3247.79541015625 74.02373504638672 3974.77587890625 86.09647369384766 413565.5625 99.77449798583984 3250.513916015625 102.0549545288086 3980.92724609375 104.05301666259766 17174.4765625 104.63843536376953 3279.02978515625 105.07002258300781 3423.535888671875 116.28504943847656 2836.935302734375 117.41632080078125 2996.313720703125 119.20186614990234 2842.889404296875 133.03195190429688 14075.2197265625 150.05844116210938 48074.95703125 172.0648651123047 3210.25537109375 186.75146484375 3316.794677734375 189.3547821044922 2885.602294921875 210.08602905273438 2984.028076171875 216.01429748535156 2796.287841796875 220.99501037597656 2857.59619140625 249.55044555664062 2960.476806640625 269.32891845703125 3065.680419921875 298.57257080078125 3075.3095703125 324.3263244628906 63863.76171875 324.33795166015625 4299.38671875 352.3212585449219 34093.390625 381.9706115722656 2981.743408203125 490.9230651855469 3187.43603515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWC9 PEPMASS=517.400016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWC9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWC9 SCANS=3731 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-2900000000-fb6594fa23effb6d6bba MS2_EXPLAINED_INTENSITY=0.9767 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.199527740478516 4906.4326171875 57.06997299194336 22551.794921875 62.559852600097656 5285.00830078125 67.05430603027344 9071.564453125 68.67637634277344 4806.56982421875 69.0699462890625 64238.51171875 71.0855941772461 19796.24609375 76.89012145996094 5058.24951171875 77.03873443603516 10719.4755859375 81.0699691772461 5888.373046875 85.10124206542969 9137.2783203125 86.09648132324219 813472.25 87.34270477294922 5248.37744140625 91.0543212890625 38710.81640625 93.06842803955078 7469.05224609375 93.0699691772461 79882.203125 94.95441436767578 4837.65185546875 95.04918670654297 18826.95703125 95.0855712890625 16771.677734375 103.05432891845703 268688.0625 106.6515121459961 4826.63720703125 118.06510925292969 10650.244140625 120.08075714111328 4185131.75 120.08663940429688 25659.41015625 120.08792877197266 9591.724609375 120.11457061767578 8378.67578125 121.06492614746094 6828.63525390625 121.08417510986328 12245.4208984375 131.04931640625 6737.3525390625 132.10206604003906 166490.765625 148.07598876953125 5100.71630859375 152.65362548828125 6479.09521484375 166.08627319335938 39678.2421875 172.44076538085938 5599.13671875 233.1649627685547 6638.88427734375 233.98147583007812 5965.35693359375 251.4109344482422 6194.05810546875 277.60546875 6096.341796875 279.1703186035156 18039.4375 301.96124267578125 5690.40478515625 310.4212341308594 5307.55322265625 324.3265380859375 51875.8828125 334.8812561035156 5698.7080078125 340.2472229003906 6067.634765625 352.32147216796875 25288.759765625 358.3107604980469 241271.40625 386.3056945800781 171670.203125 390.57171630859375 6212.43359375 506.5623779296875 5099.8447265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCA PEPMASS=517.400041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCA SCANS=3756 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-4901000000-03da88a67e1d122e0ce9 MS2_EXPLAINED_INTENSITY=0.9706 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.326778411865234 8419.923828125 55.405128479003906 8433.017578125 57.069950103759766 36328.78515625 57.61734390258789 8512.521484375 65.7262954711914 9191.5634765625 67.0542984008789 9337.8046875 69.0699691772461 193310.453125 71.08558654785156 25579.53515625 81.06991577148438 9846.345703125 84.90092468261719 8339.2158203125 85.10110473632812 12867.9423828125 86.09648132324219 1873951.25 88.60446166992188 8423.6279296875 91.05436706542969 25730.12109375 93.06998443603516 83178.0234375 95.04926300048828 12466.607421875 95.08563232421875 11987.908203125 97.2728042602539 8346.82421875 100.67779541015625 9064.056640625 103.05432891845703 256833.609375 108.37284851074219 9042.1240234375 112.08368682861328 9481.12890625 116.68653869628906 8089.96728515625 117.6760025024414 8242.365234375 119.07303619384766 12658.42578125 120.08087158203125 4248742.5 120.08641052246094 14271.806640625 120.11544799804688 9579.830078125 121.08426666259766 25824.18359375 132.1020965576172 148046.234375 132.3194122314453 8572.37109375 137.58563232421875 8001.72802734375 156.6039276123047 7525.85693359375 159.61546325683594 8969.435546875 165.0775909423828 7691.76806640625 166.0863494873047 127982.2890625 183.20913696289062 8132.740234375 184.37506103515625 8154.24853515625 184.6707305908203 8161.95361328125 233.16517639160156 18121.9921875 254.61900329589844 8426.5595703125 279.1697998046875 23652.92578125 310.50616455078125 8596.6396484375 324.32647705078125 270854.09375 352.3213195800781 118051.5390625 358.2960205078125 11005.501953125 358.3106994628906 307770.78125 386.2894592285156 11091.091796875 386.3056640625 249002.71875 444.1627502441406 8642.525390625 448.89788818359375 8836.2958984375 514.5449829101562 9083.908203125 515.4562377929688 8822.2080078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCB PEPMASS=467.384239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCB SCANS=3336 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9003000000-84925c0a14dd30dddafe MS2_EXPLAINED_INTENSITY=0.9416 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.24494552612305 4327.953125 57.069923400878906 17424.64453125 66.11068725585938 5237.548828125 67.05427551269531 5982.7685546875 68.24568939208984 4623.29638671875 68.75714874267578 4815.16259765625 70.05976867675781 4297.26025390625 70.06159973144531 4912.60986328125 70.06513977050781 2063348.375 70.0676040649414 6427.83642578125 70.06785583496094 6886.6787109375 71.08552551269531 9334.8798828125 71.71070861816406 5350.109375 71.9643325805664 4210.99609375 89.05979919433594 9110.5478515625 95.08536529541016 7984.84033203125 99.52001953125 4700.1640625 116.22266387939453 4624.2197265625 118.63741302490234 4457.154296875 128.39109802246094 4900.45263671875 134.9212646484375 5253.43896484375 141.17393493652344 4116.74609375 147.77139282226562 4911.0625 147.94534301757812 5395.4794921875 151.1924285888672 4758.96875 161.6676483154297 4240.1337890625 163.30389404296875 4325.8486328125 170.89578247070312 5111.86572265625 183.149169921875 6047.439453125 186.85032653808594 4359.63916015625 186.97579956054688 4201.25146484375 190.68019104003906 4449.79638671875 215.64498901367188 4008.87744140625 219.608154296875 4009.822021484375 228.6283416748047 4137.0703125 229.15484619140625 43124.40234375 231.83355712890625 4058.18359375 238.80833435058594 4890.98583984375 308.2950744628906 435433.3125 309.2993469238281 4635.57275390625 336.2899475097656 300786.78125 340.72003173828125 4450.94921875 383.2071228027344 5509.1826171875 425.8665466308594 4653.97900390625 429.3942565917969 4627.47802734375 432.57659912109375 4534.56494140625 465.1751403808594 4926.5615234375 465.76165771484375 4532.28076171875 467.3841552734375 5637.583984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCC PEPMASS=467.384372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCC SCANS=3388 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9002000000-1e35ad880477ba103c4f MS2_EXPLAINED_INTENSITY=0.9515 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 20536.287109375 58.863304138183594 4831.669921875 65.1075210571289 3705.338623046875 65.73587799072266 4799.41845703125 67.48604583740234 4054.1806640625 68.04954528808594 11108.4755859375 69.8610610961914 4382.71923828125 70.06230926513672 7191.4580078125 70.0627212524414 8864.6689453125 70.06510925292969 2492293.5 70.06791687011719 5640.55419921875 70.06873321533203 6421.82666015625 70.2316665649414 4362.58935546875 71.0685043334961 9190.14453125 71.08560180664062 6682.2919921875 75.75639343261719 3669.74658203125 77.93291473388672 4150.84814453125 79.5757064819336 3934.430419921875 80.75567626953125 3914.334716796875 83.08548736572266 4819.5302734375 83.27923583984375 3891.184814453125 86.09648132324219 8957.15625 88.84777069091797 4378.64501953125 89.05980682373047 4364.884765625 95.0855712890625 11315.9951171875 116.83988952636719 4306.177734375 156.65045166015625 3839.697509765625 183.14939880371094 7215.23974609375 213.31829833984375 4317.20703125 229.15476989746094 45824.15625 246.53469848632812 4742.787109375 247.21200561523438 4884.87744140625 250.1468505859375 4285.14404296875 293.4111633300781 3596.701416015625 294.01092529296875 4010.39111328125 305.8332214355469 3931.767578125 308.2784423828125 6264.318359375 308.2950439453125 373335.46875 309.2991027832031 4165.0537109375 324.1910705566406 4065.7177734375 325.65447998046875 4169.5283203125 330.64141845703125 4323.5830078125 336.2710266113281 4979.64990234375 336.2899475097656 346850.875 336.30352783203125 5040.6513671875 353.4961242675781 4178.12451171875 369.61175537109375 4282.15625 383.80584716796875 3726.184814453125 395.7813720703125 5028.1123046875 409.8343200683594 4500.12939453125 429.0463562011719 4264.30712890625 444.1238708496094 3637.716552734375 467.3856506347656 6367.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCD PEPMASS=484.410889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCD SCANS=2181 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-003r-9601200000-3cbb2e20da72d28b302d MS2_EXPLAINED_INTENSITY=0.8496 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.919769287109375 12395.3505859375 53.82359313964844 74507.2578125 55.054317474365234 131213.609375 56.049556732177734 59253.34765625 56.713504791259766 12161.6015625 56.88840103149414 11778.3251953125 57.0699348449707 72906.515625 57.23185348510742 11872.6279296875 61.07215881347656 12045.986328125 61.562721252441406 13075.8271484375 67.05427551269531 60569.4453125 68.48805236816406 12210.9765625 69.06996154785156 48343.140625 70.0652084350586 24713.5546875 70.49675750732422 11769.4814453125 71.08558654785156 34718.8671875 71.6518783569336 12950.140625 72.08084106445312 1338125.875 72.82959747314453 11282.9423828125 81.03770446777344 14227.2265625 81.0699462890625 21847.3125 83.08553314208984 14791.0654296875 84.07750701904297 11617.4267578125 84.07799530029297 14857.5390625 84.08081817626953 4213198.0 84.34455108642578 13579.52734375 85.06483459472656 27932.716796875 85.10121154785156 21412.24609375 87.2628173828125 10895.0673828125 89.05973815917969 27432.701171875 94.3333740234375 12894.0302734375 94.83709716796875 11214.5859375 95.08564758300781 23024.265625 98.90121459960938 13147.822265625 101.10740661621094 68795.90625 103.07461547851562 13453.2734375 111.09187316894531 59100.8359375 112.0758056640625 48506.359375 119.38104248046875 11732.4794921875 129.1024169921875 3084072.5 130.08644104003906 367363.9375 133.08628845214844 13469.0537109375 145.4288330078125 12045.6103515625 147.11297607421875 521504.875 147.1167449951172 21378.98046875 155.94119262695312 15097.50390625 173.0417022705078 12901.7080078125 183.1492156982422 24458.837890625 190.64752197265625 11607.6572265625 203.44293212890625 13271.359375 211.68898010253906 11802.587890625 216.78823852539062 11943.154296875 221.61578369140625 13737.0517578125 224.93881225585938 12203.0791015625 227.38735961914062 16218.9482421875 229.15489196777344 14801.263671875 246.18142700195312 90435.3984375 293.610595703125 12005.01953125 310.31085205078125 17138.7109375 322.31134033203125 21276.51171875 338.3050231933594 30711.09375 349.3216247558594 137023.171875 367.31085205078125 15779.4287109375 367.3322448730469 1007513.0 381.5787658691406 12640.62109375 385.3428649902344 134561.078125 388.80535888671875 13615.533203125 399.1611022949219 13975.1796875 409.81793212890625 12038.677734375 429.3742370605469 16744.87890625 438.4053955078125 18872.419921875 448.3897399902344 17742.58203125 466.4007873535156 59674.78515625 467.3854064941406 23592.822265625 484.4112854003906 1641185.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCE PEPMASS=457.363559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCE SCANS=2902 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-01p9-9201000000-94323e04b69927200077 MS2_EXPLAINED_INTENSITY=0.961 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.72492218017578 3104.06884765625 50.868473052978516 3434.291015625 51.91936492919922 3126.523681640625 53.37361526489258 3472.764404296875 55.054325103759766 7388.28369140625 55.21527099609375 2889.0615234375 55.43618392944336 3584.339599609375 57.0699348449707 28359.451171875 60.044464111328125 524874.9375 60.170196533203125 2982.9814453125 61.77322006225586 3241.990234375 65.28205108642578 3233.83251953125 66.68162536621094 2873.8330078125 66.83155822753906 2861.92138671875 67.05428314208984 12119.7294921875 69.06993103027344 58990.3046875 71.08562469482422 13405.3037109375 72.08084106445312 38916.8359375 74.0600814819336 14346.84375 74.95219421386719 3234.31884765625 81.06990814208984 8501.83203125 83.0855484008789 5577.876953125 84.08087921142578 6562.8701171875 85.10120391845703 9262.1650390625 86.09646606445312 938005.0625 86.09957885742188 3094.631103515625 86.09986877441406 3357.57421875 87.05532836914062 10081.7890625 88.03936767578125 5502.255859375 93.07889556884766 3512.2724609375 95.0855712890625 18939.359375 106.04993438720703 6626.728515625 109.10137939453125 4938.80126953125 110.09662628173828 4593.37158203125 127.12291717529297 4472.9697265625 128.60537719726562 3328.87548828125 132.09869384765625 6884.68017578125 132.10206604003906 303456.59375 138.0916290283203 4424.61669921875 140.97410583496094 3766.943115234375 155.1180419921875 15783.0927734375 173.12864685058594 34097.69921875 201.12350463867188 15356.7568359375 214.9749755859375 3976.521240234375 219.13412475585938 36842.3671875 235.57595825195312 3354.284423828125 241.76364135742188 3530.816650390625 265.49530029296875 3080.95703125 280.2635498046875 8338.3173828125 294.52862548828125 3830.281005859375 296.2585754394531 3364.310302734375 298.2743225097656 36675.48828125 299.7854309082031 3169.0009765625 300.3614196777344 2998.793701171875 308.25848388671875 3852.916259765625 310.3116149902344 3126.77001953125 324.32635498046875 83000.5546875 326.2692565917969 137179.359375 338.30523681640625 3885.43212890625 352.3211364746094 48857.67578125 377.8106994628906 3220.77294921875 393.34820556640625 3762.4384765625 439.3534240722656 70716.8515625 457.3491516113281 3769.995361328125 471.9814147949219 3288.38818359375 472.9025573730469 3403.82470703125 484.0932312011719 3217.555908203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCF PEPMASS=457.363622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCF SCANS=2802 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-00di-9102000000-5b4b6a55120ea6b14c8d MS2_EXPLAINED_INTENSITY=0.9571 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 113306.2421875 56.04953384399414 73559.234375 56.50600814819336 4201.1552734375 57.03353500366211 9314.16015625 57.057376861572266 9366.677734375 57.06996154785156 24791.50390625 58.065223693847656 6288.48974609375 66.32206726074219 4124.046875 67.0542984008789 8165.064453125 69.07000732421875 12096.603515625 71.08560943603516 15796.1279296875 71.70369720458984 4299.9345703125 72.07860565185547 8398.4501953125 72.08081817626953 1187315.75 72.20063018798828 4213.74169921875 74.0600814819336 615048.1875 74.08546447753906 4127.72998046875 75.0440444946289 5616.91650390625 84.04447174072266 10986.775390625 85.10122680664062 10996.0029296875 85.11426544189453 4307.32470703125 85.72779846191406 4042.18359375 86.09646606445312 51057.59375 86.90458679199219 4674.4013671875 90.00267791748047 4847.04052734375 95.08560943603516 15525.5625 101.03291320800781 4385.56640625 102.05513000488281 20228.89453125 109.10133361816406 4971.8876953125 117.7293930053711 4236.3681640625 118.08641052246094 92928.921875 120.065673828125 83752.828125 129.65626525878906 3907.61328125 130.04998779296875 11940.44140625 130.55873107910156 4327.1416015625 146.35304260253906 4518.92724609375 173.12860107421875 8417.65234375 179.9413299560547 4479.7412109375 186.34906005859375 4258.17529296875 200.25758361816406 4058.5732421875 201.1235809326172 22045.10546875 201.4967041015625 4440.99462890625 203.0664825439453 4579.2587890625 214.2659912109375 4892.4189453125 219.13400268554688 15210.630859375 258.6213684082031 4141.291015625 276.7837829589844 4062.133056640625 287.1839904785156 4967.92822265625 294.2799072265625 5003.2646484375 296.7675476074219 3577.250732421875 304.8922424316406 4840.74755859375 310.3107604980469 144377.609375 310.322265625 6701.5556640625 312.2898864746094 120080.9140625 312.30059814453125 6771.6357421875 322.27484130859375 8385.0439453125 324.32586669921875 7302.3779296875 332.68536376953125 3977.496826171875 338.3057861328125 124247.265625 340.28497314453125 117751.53125 352.9994201660156 4640.14794921875 383.0714416503906 4491.986328125 436.9647216796875 4944.369140625 439.3533630371094 91039.6953125 457.3019104003906 17174.41015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCG PEPMASS=439.353027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCG SCANS=2632 ADDUCT=[M-H2O+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7210900000-7f9440ea77ec593254a6 MS2_EXPLAINED_INTENSITY=0.4962 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.69287872314453 3034.72998046875 52.89604187011719 2754.962646484375 55.054264068603516 12260.8037109375 56.04959487915039 16589.818359375 56.9709358215332 2702.83154296875 57.03350830078125 4807.68017578125 57.069950103759766 18112.353515625 57.30181121826172 3128.192626953125 58.065189361572266 47531.87890625 61.67103958129883 2540.521484375 63.268802642822266 2693.466796875 67.0543212890625 3303.55419921875 67.7472152709961 3100.849853515625 68.049560546875 4027.328369140625 69.0699234008789 5677.103515625 69.07733154296875 3044.492431640625 70.06519317626953 9407.4248046875 71.08557891845703 10549.880859375 72.08081817626953 35746.1328125 75.04409790039062 3262.142578125 79.81382751464844 2779.406982421875 81.0699691772461 5855.8046875 83.0855484008789 4071.17724609375 84.04439544677734 5177.4931640625 85.10120391845703 4947.60009765625 86.09644317626953 4372.14453125 93.06986236572266 3829.453369140625 94.81385040283203 3064.091064453125 95.08553314208984 5546.16552734375 98.06005096435547 7056.46630859375 98.09654998779297 34276.05859375 101.59342193603516 2775.858154296875 109.10122680664062 3534.68798828125 109.63268280029297 2789.73583984375 110.09656524658203 17772.14453125 112.1120834350586 4281.02734375 116.07074737548828 3051.384765625 127.12310028076172 12296.44140625 127.30441284179688 3308.4736328125 135.3515167236328 2785.491943359375 136.0475616455078 3142.21142578125 138.09149169921875 8223.107421875 144.10214233398438 9151.24609375 155.11793518066406 12447.5205078125 159.05335998535156 2969.82763671875 161.38218688964844 2846.750244140625 201.1234588623047 5700.86376953125 206.54225158691406 2815.802734375 212.84072875976562 3210.346435546875 264.4310302734375 2921.267333984375 278.2847595214844 3855.980224609375 280.2637023925781 6759.49658203125 287.9407653808594 3035.837646484375 294.2794189453125 13112.751953125 296.25830078125 5914.9208984375 305.81085205078125 2593.98974609375 393.3485107421875 15832.880859375 422.35650634765625 3626.52001953125 439.3033447265625 6858.77294921875 439.3533630371094 311728.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCH PEPMASS=471.379052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCH SCANS=3041 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0079-9102000000-6d0477b5690191d6fe8e MS2_EXPLAINED_INTENSITY=0.9482 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374420166015625 9080.4560546875 52.865638732910156 7456.4736328125 54.233482360839844 9465.40234375 55.05427932739258 8014.00048828125 56.04951858520508 173209.875 57.033531188964844 32348.91796875 57.06988525390625 67929.0390625 58.06519317626953 24677.8046875 60.32333755493164 7379.4501953125 60.65348815917969 6904.50927734375 61.56844711303711 7678.6298828125 61.77693557739258 9367.3447265625 67.0542221069336 14548.04296875 67.5433349609375 6603.9833984375 69.0699234008789 131046.375 70.14839172363281 6926.47802734375 70.44934844970703 7743.57958984375 71.08558654785156 40683.390625 74.05767059326172 13881.1826171875 74.06005859375 1449605.75 75.04405975341797 25803.126953125 77.10612487792969 7539.31884765625 79.03398895263672 7625.89111328125 79.701904296875 8405.208984375 81.06989288330078 18101.798828125 82.16925811767578 8338.3505859375 83.0855484008789 15955.146484375 84.04435729980469 7801.51416015625 85.1012191772461 21420.845703125 85.25635528564453 6420.337890625 86.07534790039062 10293.5390625 86.096435546875 1871633.125 89.92959594726562 8122.08203125 90.46220397949219 7633.0166015625 95.08560943603516 29116.59375 101.071044921875 17918.541015625 102.05497741699219 27692.078125 109.101318359375 13321.8505859375 114.80035400390625 7681.1455078125 117.71733856201172 6986.96240234375 120.06563568115234 58459.734375 123.11682891845703 9867.9521484375 130.05001831054688 14094.166015625 130.1309051513672 8569.0576171875 131.02383422851562 7124.98388671875 131.48428344726562 8164.5751953125 132.10203552246094 318680.46875 142.7954559326172 7762.6162109375 144.0755615234375 7488.19921875 169.13372802734375 12920.2265625 187.14427185058594 24728.6875 208.42947387695312 7254.982421875 215.13925170898438 26166.56640625 222.23289489746094 8057.3740234375 233.1497039794922 22721.228515625 239.23739624023438 7444.73974609375 293.0332946777344 8382.470703125 294.278564453125 8490.548828125 296.25830078125 16621.234375 302.39801025390625 7708.43212890625 312.2898864746094 343932.46875 318.3766174316406 7401.6572265625 322.2747802734375 20350.923828125 324.3262634277344 174222.9375 332.3227233886719 7491.95068359375 340.28472900390625 350764.71875 340.6555480957031 7025.39013671875 352.3213806152344 127806.8046875 404.9261169433594 7059.3857421875 410.35345458984375 7260.82470703125 453.3686828613281 166858.46875 453.38720703125 12635.974609375 471.317138671875 52679.12109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCI PEPMASS=453.368578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCI SCANS=3147 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9003000000-cc94f0394c73f0fffc52 MS2_EXPLAINED_INTENSITY=0.9418 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.74379348754883 3362.36376953125 51.91352844238281 3341.850830078125 51.9179801940918 2988.604248046875 52.305824279785156 3167.35986328125 53.4150505065918 3405.499755859375 55.05415344238281 3407.772216796875 57.069923400878906 13720.9990234375 57.55437088012695 3243.859375 67.98199462890625 3535.766357421875 68.04948425292969 4861.35791015625 68.673828125 2909.094970703125 69.18429565429688 3127.16748046875 70.06220245361328 5224.9111328125 70.0627212524414 3952.3349609375 70.06511688232422 1771880.25 70.06758880615234 6194.33740234375 70.06778717041016 5797.37353515625 70.06877136230469 4623.16259765625 71.0855484008789 7249.46533203125 72.0808334350586 3418.822998046875 78.00104522705078 3564.736328125 81.06986999511719 5113.29150390625 86.09642791748047 5859.32275390625 92.85454559326172 3374.951171875 95.08548736572266 3783.708251953125 95.3482666015625 3472.226318359375 96.36383056640625 3185.23779296875 99.40088653564453 3344.240234375 101.93623352050781 3618.90234375 103.77423858642578 3747.162109375 108.92223358154297 3551.95166015625 118.59991455078125 3272.7060546875 130.44923400878906 3700.153564453125 142.9219512939453 3886.4619140625 149.14833068847656 3627.61279296875 162.37710571289062 3627.909423828125 169.1336212158203 5466.130859375 171.88034057617188 3774.544189453125 176.64447021484375 3252.79296875 177.38316345214844 3008.210205078125 209.24400329589844 3154.376708984375 210.13482666015625 3570.02880859375 210.5601806640625 3081.53125 215.13914489746094 40006.78515625 220.00502014160156 3258.189208984375 221.64114379882812 2985.645751953125 225.7879638671875 3036.170166015625 240.15185546875 3573.473876953125 261.8891906738281 3125.753662109375 308.2950744628906 349126.9375 336.2899169921875 287715.59375 347.3468322753906 3219.458984375 349.8806457519531 3493.828857421875 410.87896728515625 4010.641357421875 453.3679504394531 18267.666015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCJ PEPMASS=453.368683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCJ SCANS=2879 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-6210900000-45875f7030e108b438a5 MS2_EXPLAINED_INTENSITY=0.4413 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37443542480469 17063.412109375 50.4710807800293 2944.94580078125 51.52953338623047 2823.325439453125 52.301551818847656 2923.714111328125 53.995147705078125 2663.441162109375 56.049564361572266 16423.685546875 57.0699577331543 16712.490234375 58.06517791748047 57007.58984375 59.30369567871094 2848.249755859375 63.46458053588867 2895.214599609375 66.43894958496094 3095.98388671875 66.46980285644531 2620.728759765625 67.05429077148438 5109.57177734375 69.06990814208984 14506.7001953125 70.06517028808594 4526.43896484375 71.0855712890625 12820.83984375 74.02375793457031 3642.07958984375 75.04410552978516 6708.0546875 81.06997680664062 6844.97705078125 82.02679443359375 2729.17578125 82.06513977050781 5161.86767578125 84.0444107055664 8609.404296875 84.08078002929688 3187.253662109375 85.10115814208984 3020.6982421875 86.09648895263672 34932.9375 86.54505157470703 3140.48388671875 91.8426284790039 2841.9580078125 94.0346908569336 2728.1171875 95.08557891845703 9509.7421875 95.14893341064453 2927.47509765625 96.08078002929688 3872.94189453125 102.05513000488281 4670.41455078125 104.23486328125 3046.384521484375 112.07582092285156 4782.18310546875 112.11222076416016 29865.134765625 113.06139373779297 2647.404296875 124.11222076416016 15320.76953125 126.12786865234375 4023.20458984375 141.13882446289062 8366.8115234375 152.10728454589844 2846.351318359375 155.0705108642578 5092.48388671875 158.11770629882812 15892.41015625 169.1337432861328 6031.173828125 181.254150390625 3306.1044921875 215.13925170898438 7508.39306640625 237.22398376464844 3025.082763671875 246.9715118408203 2881.41943359375 251.338623046875 2810.90869140625 253.14503479003906 2779.999267578125 267.7444763183594 3000.013671875 278.2845764160156 4691.15087890625 294.2794189453125 15928.13671875 296.2591247558594 4099.45751953125 307.17218017578125 3107.398681640625 361.65130615234375 3507.916259765625 407.3636474609375 16702.8984375 412.7441711425781 2659.27734375 424.2839660644531 3177.037109375 443.31903076171875 3352.623291015625 453.3690185546875 370989.46875 459.1979675292969 2665.810546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCK PEPMASS=556.411011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)36-31(25(3)5-2)32(38)35-29(33(39)40)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t25-,29-,31-/m0/s1 INCHIAUX=CBKIYZQDCJASEH-PYISFFCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCK SCANS=3468 ADDUCT=[M+H]+ EXACTMASS=555.40361 FORMULA=C33H53N3O4 SPLASH=splash10-0a59-1901000000-c16eab7fb96046241903 MS2_EXPLAINED_INTENSITY=0.9244 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.098140716552734 3016.80224609375 68.89370727539062 2992.410400390625 68.90930938720703 2714.056884765625 69.06988525390625 5446.30712890625 69.5140151977539 2767.422607421875 70.25471496582031 2824.219482421875 71.08557891845703 5328.443359375 72.08079528808594 6586.78515625 72.94640350341797 2712.038818359375 73.08412170410156 3359.946533203125 77.30935668945312 3265.5537109375 77.89098358154297 3129.51220703125 78.48886108398438 2868.386474609375 82.24220275878906 2961.09814453125 83.08545684814453 4112.08837890625 85.84007263183594 4161.974609375 86.09644317626953 29003.26171875 87.04407501220703 8245.28515625 89.05975341796875 8298.2021484375 91.51557159423828 3702.580322265625 98.13136291503906 3078.471923828125 101.76760864257812 2846.0341796875 105.06986999511719 12572.490234375 110.0713119506836 4414.92041015625 110.82865142822266 2560.51318359375 112.25987243652344 3319.960205078125 112.63184356689453 3372.679443359375 115.0543441772461 14445.1337890625 116.9084701538086 2934.968505859375 117.05735778808594 11848.8134765625 118.06526947021484 7166.353515625 127.94043731689453 2785.830810546875 129.74276733398438 3092.04541015625 130.06527709960938 57021.04296875 132.0809326171875 146697.90625 132.1020965576172 4119.85205078125 133.08619689941406 6285.95751953125 142.065185546875 29052.15234375 144.0809326171875 15963.8330078125 144.8867645263672 3066.169189453125 146.06011962890625 13997.26171875 159.0917510986328 395353.34375 160.07591247558594 14417.5185546875 160.09527587890625 5658.53466796875 164.8238067626953 2973.022216796875 169.0760040283203 19342.5078125 170.06019592285156 33697.57421875 176.68789672851562 3046.80322265625 177.1123504638672 7075.84326171875 187.0867919921875 55547.9375 188.0707550048828 22565.9296875 189.7156219482422 4252.078125 193.0520477294922 2812.888916015625 199.97647094726562 3287.4541015625 227.3860321044922 4656.78466796875 292.25 3067.643798828125 296.2584228515625 6027.92626953125 330.54608154296875 2962.666748046875 346.3387756347656 3197.72802734375 378.806884765625 2905.13916015625 379.3107604980469 7323.77783203125 397.3215637207031 145918.875 398.3258972167969 4860.99365234375 407.3064270019531 3703.962158203125 409.3817138671875 3021.75146484375 425.31640625 77494.4140625 462.91448974609375 3134.89794921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCL PEPMASS=533.394687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCL SCANS=3027 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-4901000000-a221a5f5e055489ed6c1 MS2_EXPLAINED_INTENSITY=0.9681 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069881439208984 14256.9189453125 69.06993103027344 13602.6015625 71.05816650390625 7049.05810546875 71.08558654785156 18972.283203125 76.40176391601562 6191.84814453125 78.72725677490234 6627.09228515625 83.63097381591797 6096.46923828125 85.10123443603516 13882.822265625 86.09648895263672 712763.375 87.29804229736328 6256.89306640625 89.0598373413086 6773.56201171875 91.0542984008789 605628.1875 92.05756378173828 6771.48046875 95.08567810058594 13816.3310546875 103.08889770507812 5618.67333984375 105.49236297607422 6253.08984375 107.04931640625 14712.6220703125 109.0649185180664 19527.853515625 109.10147857666016 6662.40185546875 118.06517028808594 21059.31640625 119.04931640625 411634.5 119.47771453857422 5906.6767578125 120.08091735839844 19393.06640625 123.04423522949219 14360.150390625 124.66826629638672 5441.52197265625 129.58880615234375 6707.41796875 132.10208129882812 125142.1171875 132.6353759765625 5604.6611328125 136.03318786621094 7734.3271484375 136.0758056640625 2318909.25 137.07923889160156 11770.52734375 139.0061492919922 5569.791015625 143.0377655029297 5790.60107421875 143.1165313720703 6331.677734375 146.12799072265625 5972.66064453125 147.04428100585938 6724.4462890625 158.96658325195312 6359.4951171875 165.05477905273438 32909.3046875 165.8699188232422 5699.24560546875 172.50587463378906 5292.30517578125 172.84495544433594 5673.83740234375 181.11619567871094 5574.52490234375 182.08132934570312 88111.4296875 223.33592224121094 5936.5263671875 229.159423828125 5845.875 232.24705505371094 5795.62109375 233.359619140625 6349.015625 240.02252197265625 5918.20166015625 289.7244873046875 6456.3564453125 295.16552734375 25040.6953125 324.3262634277344 70020.0546875 348.61102294921875 6672.0400390625 352.32147216796875 51809.7421875 374.3056335449219 310484.53125 402.30059814453125 136052.9375 458.1984558105469 7502.140625 460.6661071777344 5644.17138671875 533.28662109375 9696.169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCM PEPMASS=555.376817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCM SCANS=3032 ADDUCT=[M+Na]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-0a4i-1000090000-a4179e997909f848d901 MS2_EXPLAINED_INTENSITY=0.1573 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.70873260498047 25166.267578125 64.6966323852539 3065.133056640625 69.23148345947266 2782.606201171875 71.08556365966797 5575.68798828125 73.02848815917969 8266.828125 73.66354370117188 3064.27099609375 76.1113052368164 2687.52685546875 78.16014862060547 2622.745361328125 82.16443634033203 2690.73876953125 84.08075714111328 6911.4775390625 84.376708984375 2554.440185546875 85.10127258300781 2796.9560546875 87.04411315917969 5206.28857421875 87.18386840820312 2605.44921875 89.05982208251953 26522.595703125 90.06317901611328 4519.6376953125 99.15631103515625 2878.953857421875 102.23873901367188 2917.539794921875 133.0859375 13762.619140625 134.09010314941406 3089.72314453125 134.51429748535156 3037.56884765625 136.0757598876953 2679.44580078125 146.31161499023438 2696.69091796875 154.08407592773438 9381.32421875 157.85484313964844 2860.915283203125 177.11248779296875 4487.083984375 194.67250061035156 2724.746337890625 201.78997802734375 3075.195556640625 202.8478240966797 3040.629638671875 204.06341552734375 8414.87109375 307.4052734375 3262.69384765625 318.7279052734375 3059.757568359375 349.4210510253906 3058.643798828125 442.2931823730469 26124.185546875 465.29962158203125 4061.102294921875 530.3006591796875 3043.77294921875 555.377197265625 556700.6875 555.4498901367188 4348.65478515625 556.3814697265625 9676.80859375 570.4473876953125 3946.00927734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCN PEPMASS=469.400017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCN SCANS=3671 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00di-9002000000-6a49a29486ca7d2041f5 MS2_EXPLAINED_INTENSITY=0.9419 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.975311279296875 13530.546875 52.42960739135742 10077.1474609375 52.56089782714844 11613.12890625 53.27156066894531 11312.6708984375 54.10057830810547 10402.025390625 55.05429458618164 417506.8125 55.77494812011719 13039.0849609375 56.63398742675781 10582.6552734375 57.057369232177734 34721.515625 57.06993103027344 52700.75 57.461463928222656 12725.8447265625 57.90692901611328 11083.94921875 58.817352294921875 12147.65234375 59.154720306396484 11700.59375 60.50920486450195 12016.138671875 65.55879211425781 10015.7255859375 67.05425262451172 13216.447265625 67.54100036621094 10176.6357421875 67.89641571044922 11323.2919921875 69.06993103027344 76197.8515625 70.58208465576172 10823.658203125 71.08558654785156 33879.75390625 72.07841491699219 18080.16015625 72.08080291748047 4309028.5 72.08442687988281 12109.3447265625 81.0699462890625 15960.796875 85.10118865966797 20165.373046875 86.09647369384766 1009078.5 87.5298843383789 10839.1953125 93.80325317382812 14697.60546875 94.43474578857422 11113.5146484375 95.08564758300781 20296.34375 96.08080291748047 13571.2734375 99.30662536621094 10020.111328125 101.33411407470703 11646.861328125 105.06990814208984 38395.8671875 118.08642578125 21810.359375 123.49337768554688 11128.080078125 126.03722381591797 11670.1904296875 127.48591613769531 12303.83984375 130.7747344970703 13416.9091796875 132.10203552246094 214469.484375 133.0861053466797 13866.09765625 146.47459411621094 12443.646484375 148.00160217285156 11947.41796875 150.28578186035156 16490.048828125 160.2130889892578 12631.3798828125 173.2834014892578 11913.1240234375 177.83624267578125 10557.43359375 181.71768188476562 10295.126953125 220.1550750732422 11293.1005859375 222.40147399902344 12286.4990234375 245.3450164794922 13945.626953125 268.6938171386719 13998.3896484375 278.8159484863281 11962.9765625 310.3106994628906 675654.5 314.7685546875 13012.3974609375 324.32623291015625 91711.5859375 338.2925720214844 29313.69921875 338.30560302734375 618793.25 352.32098388671875 74052.765625 379.8801574707031 12253.7109375 394.1568298339844 13278.763671875 451.3887023925781 13116.82421875 478.9709777832031 12146.880859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCO PEPMASS=469.400198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCO SCANS=3621 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-0079-9001000000-05a863133ff82cfb2519 MS2_EXPLAINED_INTENSITY=0.9605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.40977478027344 8038.31103515625 54.66779327392578 6447.431640625 55.0543098449707 81784.0546875 57.05742263793945 15087.05078125 57.06996536254883 42325.61328125 58.06517791748047 13803.80859375 59.04922866821289 6669.53369140625 62.584815979003906 7634.48828125 63.3502197265625 6970.3720703125 64.42996978759766 7808.63134765625 64.64534759521484 6500.2822265625 67.05425262451172 12789.8740234375 68.33413696289062 6236.6728515625 68.75402069091797 6699.66259765625 69.0699234008789 223465.8125 69.77188110351562 6368.90087890625 69.84479522705078 7774.9013671875 70.43206787109375 6763.80029296875 71.08561706542969 21408.78125 71.1488037109375 6276.47705078125 72.08082580566406 1095008.0 74.5064468383789 6186.84521484375 81.06991577148438 9986.18359375 83.00598907470703 5983.51953125 85.10121154785156 19607.953125 86.09295654296875 9699.2421875 86.0964584350586 2444797.0 86.09957122802734 12234.2529296875 89.05975341796875 40254.74609375 95.0857162475586 15955.9462890625 105.0699691772461 48845.6171875 111.1860122680664 7220.2724609375 118.08642578125 82376.375 121.06487274169922 7466.14208984375 132.10208129882812 47732.44921875 133.08609008789062 23308.025390625 147.94039916992188 6523.39599609375 151.4103240966797 7549.9375 163.7917022705078 6455.31640625 177.1123504638672 7873.033203125 178.2514190673828 7126.24755859375 182.81825256347656 7420.21240234375 187.39077758789062 6879.81396484375 194.79869079589844 6856.78173828125 231.1707000732422 12248.052734375 264.8791198730469 7325.51171875 271.5303649902344 7640.83544921875 310.31072998046875 110482.4375 323.1929016113281 7625.00927734375 324.3263854980469 402583.9375 338.3056335449219 89350.796875 352.3212890625 244712.84375 378.7806701660156 7282.93310546875 386.02386474609375 7095.53076171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCP PEPMASS=491.382041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCP SCANS=3666 ADDUCT=[M+Na]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-0006-0000900000-a181f01b93b3b4b6a16b MS2_EXPLAINED_INTENSITY=0.097 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.5981330871582 148432.21875 61.69691848754883 5916.01904296875 63.292747497558594 6340.30712890625 68.45775604248047 6442.2451171875 68.68515014648438 6490.865234375 68.90556335449219 5984.14208984375 70.65653991699219 5571.3623046875 71.08560180664062 9940.1357421875 72.08081817626953 19922.583984375 81.12699127197266 6315.8359375 81.89141082763672 5878.41455078125 83.50027465820312 6688.724609375 83.90198516845703 6421.86376953125 89.05975341796875 42056.23828125 94.83708953857422 5500.8818359375 97.46615600585938 6986.40087890625 103.0544662475586 6493.71435546875 105.06998443603516 49674.2421875 123.4464111328125 5732.54296875 127.66246032714844 6373.00341796875 133.08624267578125 16049.828125 138.59776306152344 7436.35302734375 140.068359375 19069.38671875 140.75123596191406 7368.6259765625 149.41061401367188 5589.20361328125 154.083984375 103184.28125 177.1122589111328 8484.5634765625 184.74044799804688 8012.8720703125 192.62753295898438 6564.39208984375 341.6263122558594 6641.048828125 359.3041076660156 8981.517578125 364.6329650878906 6377.59814453125 378.0298156738281 7612.77587890625 378.28302001953125 8703.513671875 378.29827880859375 128958.1953125 392.31317138671875 18048.021484375 393.0676574707031 5928.82177734375 395.1004333496094 6355.1103515625 401.3470153808594 7026.03173828125 404.11138916015625 7341.8701171875 432.3999328613281 7129.40576171875 491.3348693847656 23865.431640625 491.34356689453125 12356.5625 491.3822021484375 4013828.75 491.4290771484375 18265.091796875 491.44189453125 8969.25390625 492.3858642578125 44278.74609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCQ PEPMASS=486.426416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCQ SCANS=3218 ADDUCT=[M+NH3+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-000i-9206000000-61bf63faa67d0c35449d MS2_EXPLAINED_INTENSITY=0.8973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.415245056152344 2979.655517578125 55.05433654785156 2808.74072265625 55.76188659667969 3290.157470703125 57.06996154785156 8543.3935546875 58.06526565551758 3449.068603515625 61.90048599243164 2843.130615234375 66.51848602294922 2783.467529296875 66.69286346435547 2752.08154296875 67.0542984008789 4224.181640625 67.97166442871094 3506.63525390625 69.06993103027344 20571.966796875 71.08561706542969 5970.43408203125 72.08077239990234 19890.369140625 72.79222869873047 3053.60302734375 86.0948715209961 3993.645751953125 86.0964584350586 340578.59375 93.73843383789062 3128.1435546875 93.79954528808594 2983.3232421875 101.33129119873047 3181.425048828125 103.87965393066406 3142.635986328125 108.24800872802734 3179.754150390625 110.08289337158203 2996.182861328125 111.2125244140625 2994.500732421875 116.99968719482422 2728.748046875 132.10203552246094 94867.0078125 134.19235229492188 3145.3154296875 137.592041015625 2657.76904296875 150.05833435058594 6237.95751953125 157.1336669921875 4662.29150390625 180.15138244628906 3145.8095703125 195.6774444580078 3081.345703125 203.13912963867188 3307.711181640625 254.09510803222656 3049.5908203125 266.2947082519531 3246.951904296875 282.2796936035156 13056.564453125 310.2742614746094 139256.265625 316.4958190917969 2813.13232421875 324.3264465332031 49007.25390625 350.89239501953125 2865.634033203125 352.32122802734375 99377.1640625 363.9857482910156 3767.474853515625 441.368896484375 9182.5634765625 486.3362731933594 21168.4765625 506.9599609375 2844.479736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCR PEPMASS=513.4375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(33)31-24(19-15-17-22-29)27(34)32-25(28(35)36)20-16-18-23-30/h24-25H,2-23,29-30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 INCHIAUX=PXQUMMXGPFUACB-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCR SCANS=1411 ADDUCT=[M+H]+ EXACTMASS=512.43016 FORMULA=C28H56N4O4 SPLASH=splash10-001i-9511030000-797c8b3a43a3b21bfa46 MS2_EXPLAINED_INTENSITY=0.7949 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.77386474609375 3272.1630859375 55.0543098449707 3838.400390625 56.04953384399414 25541.052734375 57.005619049072266 3184.05859375 57.04475402832031 19916.685546875 57.048763275146484 7714.55078125 57.06993103027344 21567.775390625 60.058780670166016 3253.40283203125 66.13966369628906 3638.685546875 67.0543212890625 9129.62890625 69.0699691772461 7928.04150390625 71.08561706542969 13680.4990234375 73.48648071289062 3638.552978515625 74.0600814819336 3620.304931640625 76.91988372802734 3057.440185546875 77.66017150878906 3021.207763671875 81.06989288330078 10097.2490234375 82.06513214111328 3802.19921875 82.50814056396484 3061.646728515625 83.0604476928711 181236.484375 83.08573150634766 3757.458740234375 84.04444885253906 341556.15625 84.0808334350586 657163.4375 85.02848052978516 9279.869140625 85.10127258300781 5492.65576171875 86.58533477783203 3210.726318359375 87.0440673828125 4559.171875 87.61666870117188 3163.52294921875 88.0757827758789 12945.287109375 89.05979919433594 13273.859375 93.07002258300781 3280.188720703125 93.41895294189453 3272.49267578125 94.22628784179688 3129.3037109375 95.08560943603516 9896.05078125 97.45990753173828 3038.380126953125 101.0710678100586 45807.3203125 101.10742950439453 15283.849609375 102.05511474609375 24056.619140625 102.09146118164062 9717.7626953125 103.05445098876953 3488.794677734375 105.06995391845703 34213.2109375 109.27450561523438 3333.26904296875 111.09182739257812 10497.5048828125 112.07569122314453 6642.193359375 112.78990936279297 2820.6318359375 116.8338394165039 3010.695068359375 121.06494903564453 6869.93115234375 128.0820770263672 6337.072265625 129.06605529785156 17064.50390625 129.1024169921875 244342.140625 130.05006408691406 45908.375 130.08645629882812 133796.390625 131.0855712890625 3275.070556640625 133.08615112304688 8341.681640625 135.95289611816406 2926.620849609375 139.0869140625 4147.732421875 147.07659912109375 4094.029052734375 147.10899353027344 4345.77294921875 147.1129608154297 232285.859375 152.03863525390625 3186.963623046875 157.09735107421875 7478.87646484375 158.21267700195312 2913.36279296875 158.70364379882812 2795.806640625 160.1537322998047 2940.53515625 165.09158325195312 3689.740478515625 174.84385681152344 3277.27294921875 191.6292724609375 3256.63916015625 191.81393432617188 3086.020263671875 239.15090942382812 6454.03662109375 256.26385498046875 169541.453125 256.2727355957031 3378.5712890625 257.1610412597656 11518.474609375 257.2674560546875 3198.01611328125 258.1451110839844 12873.3310546875 280.9915466308594 3687.422119140625 283.5941467285156 3435.3720703125 301.49310302734375 3660.225830078125 306.11175537109375 3118.868896484375 322.27447509765625 8267.79296875 339.3008117675781 11335.365234375 349.3217468261719 3401.85986328125 349.51605224609375 3229.058837890625 353.1099548339844 2964.68359375 367.29583740234375 124124.0703125 367.33203125 28006.392578125 385.3414001464844 4155.51025390625 387.55718994140625 3076.0966796875 396.1128234863281 3994.22998046875 424.399658203125 3163.4794921875 495.3913879394531 8180.6875 495.4275817871094 5496.53955078125 496.37554931640625 13382.859375 513.401611328125 411638.21875 513.4381713867188 134983.859375 514.4042358398438 11881.7412109375 514.4412231445312 5173.46337890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCS PEPMASS=516.382507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(18-16-17-21-28)26(32)30-24(27(33)34)20-22-35-2/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YZBGGZIWPUCQGH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCS SCANS=2117 ADDUCT=[M+H]+ EXACTMASS=515.37568 FORMULA=C27H53N3O4S SPLASH=splash10-003r-9602010000-39adc6a721e518aa5c66 MS2_EXPLAINED_INTENSITY=0.8891 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.921730041503906 3163.052001953125 56.049522399902344 20555.2578125 57.0699348449707 13800.5126953125 57.37607192993164 5891.11279296875 58.064239501953125 3012.2705078125 58.10183334350586 3066.0361328125 58.86079788208008 3074.4638671875 60.82237243652344 3011.35986328125 61.01065444946289 9392.0673828125 65.10706329345703 2929.405517578125 67.05430603027344 11500.419921875 68.04629516601562 2954.3486328125 69.06993865966797 11047.9912109375 70.0652084350586 21447.88671875 70.77648162841797 2752.196044921875 71.0855484008789 6577.19873046875 72.0809326171875 3385.5146484375 74.88721466064453 3167.741943359375 76.02159881591797 5225.25390625 81.06986236572266 4483.8271484375 84.04442596435547 9789.3408203125 84.0808334350586 862846.6875 84.08364868164062 4568.52587890625 84.08397674560547 2698.9033203125 85.1012954711914 4446.81396484375 89.059814453125 6325.68505859375 90.80695343017578 3406.432861328125 92.39733123779297 3136.8603515625 93.6546859741211 3181.69140625 95.08558654785156 6023.14404296875 100.61080169677734 2991.065673828125 101.10746002197266 14949.931640625 102.05504608154297 3397.733642578125 104.05308532714844 14157.75390625 108.58654022216797 2943.329345703125 110.71217346191406 3163.935302734375 111.09181213378906 14998.369140625 112.07583618164062 11992.66796875 112.36360168457031 3283.10693359375 118.69807434082031 3333.540771484375 122.60244750976562 3362.09716796875 122.9641342163086 2971.696044921875 129.10244750976562 623857.1875 130.08642578125 4859.2900390625 133.03189086914062 9588.0302734375 133.08628845214844 3006.792724609375 144.93064880371094 3105.436767578125 150.0585479736328 21586.9453125 151.06179809570312 4381.79638671875 159.9219207763672 3613.834228515625 244.32278442382812 2837.561279296875 273.5460205078125 3603.57373046875 278.15386962890625 14429.1162109375 311.27783203125 4710.5244140625 349.3217468261719 30541.791015625 367.33221435546875 200415.890625 385.343017578125 13248.5244140625 450.61279296875 3190.845947265625 498.3729248046875 4535.3671875 499.3574523925781 3734.16455078125 516.3583374023438 28612.3984375 516.3836059570312 131878.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCT PEPMASS=532.410824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(35)33-27(22-18-19-24-32)30(36)34-28(31(37)38)25-26-20-15-14-16-21-26/h14-16,20-21,27-28H,2-13,17-19,22-25,32H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=XJQBSVCGPMYOKP-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCT SCANS=2361 ADDUCT=[M+H]+ EXACTMASS=531.40361 FORMULA=C31H53N3O4 SPLASH=splash10-003r-6901020000-cb5ce66371f54be76805 MS2_EXPLAINED_INTENSITY=0.8754 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993103027344 44404.96875 59.15694808959961 58485.64453125 67.0542984008789 59683.46484375 69.0699462890625 41420.84375 70.06517791748047 16811.013671875 71.08560180664062 30762.791015625 74.00039672851562 9040.9833984375 77.08911895751953 9852.771484375 79.48550415039062 10212.0244140625 81.06989288330078 22407.96875 82.94896697998047 9927.5537109375 84.077392578125 11356.1083984375 84.08080291748047 3961179.0 84.08385467529297 16059.4794921875 85.06476593017578 20385.591796875 85.08419799804688 28095.828125 85.10122680664062 11779.1611328125 87.75057220458984 10767.9609375 91.05432891845703 22530.49609375 93.0699462890625 34343.96484375 94.06515502929688 11776.5810546875 95.04920196533203 20481.236328125 95.08562469482422 34263.0390625 101.1074447631836 91963.1953125 103.05432891845703 148847.640625 107.04933166503906 13324.7529296875 110.07125091552734 15742.1162109375 111.0918960571289 58562.0078125 112.07584381103516 68874.90625 120.08094787597656 1835328.125 129.10240173339844 2708460.25 129.53598022460938 11605.4384765625 130.08328247070312 16658.94140625 130.08642578125 365799.75 144.5799560546875 10131.2998046875 147.109130859375 15435.490234375 147.1129150390625 415313.5625 147.7019500732422 10113.5439453125 148.95579528808594 11128.9853515625 158.1212921142578 8826.5419921875 166.0863800048828 33721.63671875 198.72125244140625 10428.5029296875 205.3080291748047 10505.0126953125 209.3722381591797 10132.1298828125 224.8599853515625 9285.853515625 231.14974975585938 13777.0283203125 256.2635803222656 10079.6435546875 294.1815490722656 56987.2265625 349.32177734375 130168.5390625 358.3108825683594 27389.923828125 367.33221435546875 809535.0625 385.3424377441406 48383.921875 386.3056335449219 28522.97265625 392.5723571777344 10596.880859375 462.4459533691406 9010.17578125 463.78363037109375 11260.5439453125 486.4051513671875 14085.3271484375 514.4006958007812 53933.15625 515.3838500976562 14156.216796875 532.4113159179688 1287309.375 555.3589477539062 11423.8232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCU PEPMASS=482.394836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(31)29-23(18-15-16-21-28)26(32)30-22-17-19-24(30)27(33)34/h23-24H,2-22,28H2,1H3,(H,29,31)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=RVXAAAYIHBSVQL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCU SCANS=2017 ADDUCT=[M+H]+ EXACTMASS=481.38796 FORMULA=C27H51N3O4 SPLASH=splash10-00e9-9210300000-2c2dd5f28d0912e86978 MS2_EXPLAINED_INTENSITY=0.7725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.70888900756836 10739.841796875 53.59962844848633 14746.2724609375 54.75233459472656 3409.695068359375 55.054264068603516 7901.74169921875 55.144954681396484 4228.87939453125 55.14588165283203 3909.145751953125 55.99155044555664 3787.309814453125 56.00102233886719 4001.52734375 57.06993865966797 245302.375 59.0491943359375 14933.5546875 60.314022064208984 3611.297607421875 61.62675476074219 3656.646484375 68.59135437011719 4050.935302734375 69.06997680664062 32887.64453125 69.57536315917969 3876.984619140625 70.06517791748047 608865.5625 71.08557891845703 219078.03125 73.06483459472656 11984.2978515625 73.2261962890625 3391.2958984375 79.26993560791016 4039.17822265625 82.54151153564453 3852.84375 83.08556365966797 15111.283203125 84.08084106445312 69389.578125 85.10123443603516 111165.546875 87.04415893554688 7642.89404296875 89.05976867675781 274962.9375 89.06132507324219 2476.67333984375 97.10121154785156 10618.85546875 99.11705780029297 8438.541015625 101.10745239257812 5340.78173828125 105.070068359375 6163.15966796875 105.93970489501953 3665.5361328125 110.07137298583984 16530.02734375 111.11695098876953 13992.0966796875 113.132568359375 13162.14453125 117.0910415649414 6326.50244140625 124.54141998291016 4182.69677734375 127.14826202392578 10421.22265625 129.10240173339844 11534.2998046875 130.08631896972656 15735.5966796875 133.08607482910156 219380.28125 138.90972900390625 3695.766357421875 164.16305541992188 4013.848388671875 168.54859924316406 4190.66162109375 177.1122589111328 91738.3359375 177.6271209716797 4080.4462890625 195.12278747558594 16496.48828125 221.13848876953125 21513.080078125 225.04220581054688 4018.808837890625 226.1551055908203 4899.7509765625 227.38885498046875 4400.31884765625 239.14869689941406 12655.8369140625 245.6636962890625 3564.545654296875 250.2344207763672 4125.783203125 271.2637023925781 19691.556640625 283.1753845214844 186352.765625 291.4497375488281 3622.74853515625 298.9538269042969 3639.911865234375 300.9830017089844 3725.67919921875 302.9534606933594 4087.5341796875 308.2948913574219 41821.81640625 315.2895202636719 19648.5 329.9407043457031 3903.546630859375 331.7072448730469 4595.27490234375 336.2896423339844 21781.328125 377.32550048828125 5939.681640625 407.95562744140625 4248.8603515625 421.3533630371094 9720.3681640625 465.37884521484375 234981.84375 482.3953552246094 322907.21875 483.39703369140625 3887.76708984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCV PEPMASS=472.374725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)27-21(17-15-16-19-26)24(31)28-22(20-29)25(32)33/h21-22,29H,2-20,26H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=DIBAVINHFKJQDG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCV SCANS=1667 ADDUCT=[M+H]+ EXACTMASS=471.36722 FORMULA=C25H49N3O5 SPLASH=splash10-003r-9601200000-b909d17e5fddd1d58708 MS2_EXPLAINED_INTENSITY=0.8242 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.48622131347656 14277.94921875 55.05427551269531 5854.0859375 56.049564361572266 13395.2451171875 56.732521057128906 2833.982666015625 57.069942474365234 20225.421875 59.44416046142578 2546.242431640625 60.04447937011719 79739.578125 61.683963775634766 2742.63671875 62.545440673828125 2905.873046875 67.0542984008789 13156.8076171875 68.18453216552734 3558.331298828125 69.06995391845703 14532.279296875 70.06520080566406 19847.91796875 71.04215240478516 3035.875244140625 71.06855010986328 4032.01220703125 71.08558654785156 18278.083984375 78.38124084472656 2793.408935546875 80.79882049560547 2873.418212890625 81.06991577148438 8006.01416015625 82.06517028808594 4326.15234375 82.89938354492188 2796.756591796875 83.08549499511719 4562.29541015625 83.5028305053711 3036.994384765625 84.06098175048828 3024.332275390625 84.07762908935547 3783.92431640625 84.0779800415039 5414.64697265625 84.0808334350586 967723.75 84.0837173461914 5834.263671875 84.08427429199219 4030.734375 85.06489562988281 8868.1787109375 85.10123443603516 4593.8271484375 87.18193817138672 3672.11328125 87.91616821289062 3303.25439453125 89.9627456665039 2916.419677734375 91.8082275390625 2984.32421875 95.08566284179688 9182.6494140625 95.2740478515625 2763.924560546875 101.10747528076172 22857.09765625 102.09151458740234 4927.20654296875 104.6794204711914 3533.709716796875 108.52407836914062 3227.973876953125 111.09184265136719 11080.22265625 112.07586669921875 11501.892578125 128.58181762695312 3056.090087890625 129.10243225097656 703454.875 130.08644104003906 59113.6484375 132.28468322753906 2861.927978515625 135.12315368652344 2943.41162109375 137.09429931640625 3236.587646484375 140.90321350097656 3763.1103515625 145.16331481933594 3195.77392578125 147.11294555664062 61046.89453125 148.38795471191406 2847.309326171875 149.58444213867188 2595.963623046875 151.60064697265625 2666.946533203125 153.44325256347656 2809.457763671875 154.5194549560547 3259.572021484375 155.89512634277344 2767.773193359375 164.76235961914062 2731.974365234375 170.00491333007812 3531.822265625 175.2375946044922 3384.95556640625 181.23838806152344 2598.832763671875 195.12486267089844 2861.4541015625 199.10794067382812 10077.37109375 213.03050231933594 3052.628173828125 216.13478088378906 5440.3076171875 225.437255859375 2907.48486328125 234.14483642578125 16230.7060546875 256.26361083984375 3564.486083984375 283.572021484375 3189.73046875 284.5982971191406 3081.59375 301.8907470703125 3458.85498046875 326.2691955566406 4438.72265625 349.32177734375 24811.384765625 367.332275390625 181689.171875 382.81396484375 3327.8125 385.34283447265625 7073.67626953125 436.35400390625 5124.16162109375 454.3644714355469 57573.6953125 472.375 352873.375 473.378173828125 4425.35546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCW PEPMASS=486.390122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(31)28-22(18-16-17-20-27)25(32)29-24(21(2)30)26(33)34/h21-22,24,30H,3-20,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m1/s1 INCHIAUX=FGSPQNZCLMWQAS-GPXNEJASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCW SCANS=1781 ADDUCT=[M+H]+ EXACTMASS=485.38287 FORMULA=C26H51N3O5 SPLASH=splash10-003r-9602200000-849f85e22f73cb2ad914 MS2_EXPLAINED_INTENSITY=0.8867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.042293548583984 9628.2216796875 54.04351043701172 21920.34375 55.05428695678711 12091.2724609375 56.049537658691406 76179.5625 56.591670989990234 3748.505126953125 57.06993865966797 40797.078125 58.06523132324219 4938.35400390625 60.48848342895508 4583.73681640625 67.05426788330078 34982.8828125 69.0699462890625 39218.0625 69.88378143310547 4843.18896484375 70.02872467041016 7448.923828125 70.06521606445312 5241.6533203125 71.08560180664062 17535.126953125 74.02367401123047 6858.4951171875 74.06009674072266 145309.21875 74.41516876220703 4836.93017578125 81.0699234008789 9711.2216796875 82.06520080566406 7230.3681640625 83.0855484008789 7009.1865234375 84.04444885253906 19217.451171875 84.0777816772461 8223.5400390625 84.08079528808594 1991066.25 84.08399963378906 8334.046875 85.06484985351562 10662.8642578125 85.08419799804688 9622.455078125 85.10128784179688 6026.115234375 86.3577880859375 4181.91796875 87.05535125732422 14367.9619140625 88.0393295288086 23597.708984375 94.06513977050781 8344.185546875 94.93253326416016 4371.18408203125 95.08562469482422 20862.287109375 97.2912368774414 4300.14501953125 99.43948364257812 4497.6875 101.10740661621094 43900.09765625 102.05506896972656 11021.408203125 102.0912857055664 6524.4833984375 106.56593322753906 5542.35693359375 109.1012191772461 4999.5556640625 110.63420104980469 3978.5029296875 111.09182739257812 26874.431640625 112.07579040527344 34523.08984375 120.06564331054688 13097.5517578125 129.10238647460938 1503343.875 129.1085662841797 6203.98974609375 130.0500030517578 10233.59375 130.08641052246094 74330.6015625 133.06085205078125 23672.3125 139.98834228515625 4671.498046875 147.11294555664062 105995.5625 151.08641052246094 5745.94287109375 167.1179656982422 7402.15625 201.49244689941406 4206.80322265625 212.13906860351562 4283.29345703125 227.38717651367188 6911.4453125 230.1499481201172 11195.8740234375 230.32923889160156 4884.05908203125 248.16058349609375 14172.1015625 255.84652709960938 4813.32861328125 281.46026611328125 5375.986328125 301.5403137207031 4938.19677734375 312.2897033691406 8779.40234375 322.3110656738281 8220.845703125 340.2850341796875 10904.888671875 349.3216857910156 72015.8671875 351.510498046875 4428.23388671875 367.310791015625 6482.53564453125 367.3322448730469 449484.6875 368.3360290527344 4838.32177734375 385.3427429199219 20584.54296875 392.6123962402344 4967.431640625 405.09039306640625 4564.2646484375 450.36993408203125 6647.52197265625 468.37982177734375 203526.734375 469.3609924316406 4636.46142578125 469.44744873046875 6275.01416015625 486.3905334472656 490724.125 490.3612976074219 4757.77392578125 498.54522705078125 4640.9052734375 499.9782409667969 5458.70263671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCX PEPMASS=535.356384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(33)31-26(22-23-37-2)29(34)32-27(30(35)36)24-25-19-16-15-17-20-25/h15-17,19-20,26-27H,3-14,18,21-24H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=RJAPXNTXFOCKIW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCX SCANS=3343 ADDUCT=[M+H]+ EXACTMASS=534.34913 FORMULA=C30H50N2O4S SPLASH=splash10-0079-9500000000-672ac7a7c30190c099e2 MS2_EXPLAINED_INTENSITY=0.8773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991958618164 523491.9375 58.04138946533203 71327.375 59.04924392700195 65632.109375 69.06991577148438 85255.671875 71.04924011230469 32452.5546875 71.08555603027344 617637.6875 73.02842712402344 624915.75 73.0648193359375 260631.15625 75.5864486694336 20185.8671875 80.05445861816406 63535.9765625 82.1942138671875 21842.986328125 83.08562469482422 65855.0078125 85.10120391845703 400157.3125 85.2308349609375 19723.923828125 87.04408264160156 388348.71875 89.05973815917969 2578312.0 90.0631332397461 54806.11328125 91.07544708251953 23890.125 97.10130310058594 68144.25 99.1170654296875 20171.02734375 102.06757354736328 167694.671875 105.06993865966797 40203.9609375 107.070556640625 34022.4609375 111.07292175292969 36358.3125 111.1169662475586 44491.03125 117.09107971191406 122326.21875 117.19403076171875 20324.919921875 118.9547348022461 19898.224609375 120.08084869384766 289352.40625 124.0809097290039 54036.48828125 127.14832305908203 21695.708984375 127.27068328857422 18522.103515625 130.08651733398438 62680.34765625 131.0704345703125 50046.6015625 133.0826873779297 45350.4921875 133.08604431152344 1304777.75 134.08941650390625 50168.23046875 135.10177612304688 33401.1640625 138.56541442871094 21143.17578125 142.54209899902344 17736.111328125 146.09384155273438 42923.9296875 150.0583038330078 36941.2109375 151.87437438964844 20351.798828125 155.09930419921875 109669.1328125 161.1172637939453 31773.15234375 168.1068878173828 46161.82421875 173.68853759765625 21037.08984375 175.0966033935547 54822.12109375 175.61241149902344 30478.658203125 177.11221313476562 665503.6875 197.62603759765625 34251.01953125 199.12530517578125 237889.53125 200.3148651123047 21221.99609375 205.2335662841797 18600.884765625 219.12303161621094 33704.5078125 221.1385955810547 324334.09375 223.43789672851562 17582.2578125 227.38690185546875 26136.90234375 229.6521759033203 28501.17578125 239.14938354492188 20340.21484375 243.15220642089844 62281.94921875 265.1649169921875 69067.015625 283.17547607421875 33652.859375 309.19134521484375 54276.78515625 313.3102722167969 69008.1171875 327.2015380859375 26768.98046875 353.2173156738281 59285.9140625 357.33685302734375 32748.69140625 397.24407958984375 30495.30859375 406.2490539550781 58876.54296875 430.5209655761719 21900.28125 487.3252868652344 23349.142578125 503.30657958984375 25751.048828125 547.3318481445312 25555.091796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCY PEPMASS=485.340851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)27-22(19-21-33-2)25(30)28-20-16-17-23(28)26(31)32/h22-23H,3-21H2,1-2H3,(H,27,29)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=QTEQEYOEUXXJCC-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCY SCANS=2914 ADDUCT=[M+H]+ EXACTMASS=484.33348 FORMULA=C26H48N2O4S SPLASH=splash10-00dr-9001000000-15e671dcabf9bc70c656 MS2_EXPLAINED_INTENSITY=0.9485 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.25115203857422 2636.276611328125 53.44746780395508 3018.4755859375 55.37569808959961 3122.92041015625 56.77138137817383 2558.20068359375 57.069942474365234 8994.841796875 59.06033706665039 5960.13916015625 60.079811096191406 2634.668701171875 66.92858123779297 2576.218017578125 67.05427551269531 3021.062255859375 68.84632110595703 2519.218017578125 69.06989288330078 9505.0908203125 70.02886962890625 5959.40869140625 70.06268310546875 3368.78857421875 70.06304931640625 6374.45849609375 70.06515502929688 558808.0625 71.0855941772461 9109.0859375 72.08079528808594 6164.54296875 81.06985473632812 6159.80322265625 86.09646606445312 123028.0 86.09817504882812 4507.02099609375 88.03933715820312 125709.8515625 89.05972290039062 7034.22314453125 93.46525573730469 2981.009033203125 95.08541870117188 2862.7080078125 107.15177917480469 2725.32275390625 109.10121154785156 3290.265380859375 110.7845230102539 3037.369384765625 114.50727081298828 2988.61328125 127.82852935791016 2975.201171875 129.85366821289062 2801.354248046875 132.10205078125 70470.34375 141.1024627685547 5219.41455078125 151.415283203125 3251.846435546875 166.08663940429688 3032.71435546875 247.11151123046875 9868.822265625 308.2950439453125 68819.4375 336.28997802734375 56200.57421875 354.26409912109375 23156.6015625 388.7708435058594 2761.9609375 442.0935363769531 3607.271240234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWCZ PEPMASS=551.352295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)31-26(21-22-38-2)29(35)32-27(30(36)37)23-24-17-19-25(33)20-18-24/h17-20,26-27,33H,3-16,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t26-,27-/m0/s1 INCHIAUX=UVOOYSNBQUIJJR-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWCZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWCZ SCANS=2587 ADDUCT=[M+H]+ EXACTMASS=550.34404 FORMULA=C30H50N2O5S SPLASH=splash10-000i-1900000000-83913194320301cf5b40 MS2_EXPLAINED_INTENSITY=0.8886 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.283241271972656 3057.54052734375 67.0542984008789 6309.30078125 72.61212921142578 3196.376220703125 74.02372741699219 25895.173828125 75.0263900756836 8808.0537109375 75.74577331542969 3193.041259765625 77.94982147216797 2834.123291015625 89.05984497070312 14449.779296875 89.688720703125 3041.24755859375 91.05429077148438 61343.37109375 102.05509948730469 5237.99658203125 103.05424499511719 13781.9912109375 104.05302429199219 9826.24609375 104.81658935546875 3323.96630859375 105.0699691772461 105123.96875 106.07357788085938 4797.025390625 107.49382019042969 2673.28466796875 109.06501007080078 3168.518798828125 110.07142639160156 5584.52392578125 114.74564361572266 2993.13134765625 118.06533813476562 6301.99267578125 119.04927825927734 36031.09375 119.13499450683594 3375.762451171875 120.0809097290039 70392.7578125 121.06505584716797 3887.442626953125 122.54846954345703 2843.79296875 130.0500946044922 4422.30126953125 133.03189086914062 9769.4736328125 133.08599853515625 14462.15234375 136.07582092285156 249912.25 137.6414337158203 3055.02001953125 149.02711486816406 5077.560546875 150.0583953857422 29040.1328125 166.05335998535156 66756.5 174.3804168701172 2786.874755859375 177.1123809814453 3706.74951171875 200.04100036621094 3141.288818359375 205.96177673339844 3065.78466796875 225.30018615722656 2925.26806640625 251.14332580566406 5864.27978515625 290.8215637207031 2825.518798828125 306.19000244140625 2875.1591796875 316.9355163574219 3041.01416015625 327.4906005859375 2649.10009765625 349.7958068847656 2823.52294921875 350.037353515625 3791.516357421875 358.3114013671875 4020.641845703125 364.15130615234375 2745.697021484375 374.3057861328125 24130.19921875 385.1587219238281 2690.77392578125 386.30517578125 3035.662353515625 390.5298156738281 3542.705810546875 402.3001403808594 8017.0830078125 414.3515625 3238.591796875 418.8183898925781 3249.721435546875 477.75445556640625 3830.348876953125 494.35675048828125 3211.382080078125 549.1064453125 2967.20654296875 551.3551025390625 27050.203125 551.4124755859375 3557.033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD0 PEPMASS=551.384583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37)35-30(26-28-21-16-14-17-22-28)33(38)36-31(34(39)40)27-29-23-18-15-19-24-29/h14-19,21-24,30-31H,2-13,20,25-27H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=WZUVBLBSKKUZKD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD0 SCANS=3608 ADDUCT=[M+H]+ EXACTMASS=550.37706 FORMULA=C34H50N2O4 SPLASH=splash10-00di-0900000000-a84ee526678b34c0b6d2 MS2_EXPLAINED_INTENSITY=0.9196 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.6058464050293 2642.928955078125 60.00682067871094 2979.195556640625 68.65933990478516 3256.62744140625 70.51579284667969 3086.92724609375 72.45613098144531 3026.58203125 77.03865051269531 4496.93603515625 79.05414581298828 3245.629638671875 80.2127914428711 3631.63916015625 81.06981658935547 3982.72802734375 81.38818359375 2682.768310546875 83.06048583984375 3067.885009765625 85.10124206542969 3526.0234375 85.94261932373047 2674.791748046875 87.0440444946289 4633.69873046875 89.05977630615234 11340.52734375 91.0543441772461 7237.83056640625 93.06996154785156 23819.849609375 95.04924774169922 8617.2138671875 95.08558654785156 3342.8193359375 103.0543441772461 83436.46875 105.07000732421875 93363.265625 110.07147979736328 23515.48828125 116.37551879882812 3337.631103515625 119.17391204833984 3051.4697265625 120.07550048828125 3601.5439453125 120.07610321044922 6222.44384765625 120.0809326171875 1059559.0 120.08587646484375 4327.80810546875 120.08661651611328 3779.6650390625 121.06510162353516 3943.773193359375 121.084228515625 3601.55078125 124.25839233398438 3649.5283203125 131.04934692382812 5521.693359375 133.08619689941406 7197.962890625 136.28700256347656 2679.60302734375 141.0592041015625 2764.41796875 156.0769500732422 6541.52978515625 166.08644104003906 61384.76953125 175.40185546875 3216.411865234375 186.3636016845703 2708.39892578125 191.81028747558594 3077.3603515625 195.73150634765625 2879.732421875 204.40818786621094 3130.76953125 221.13900756835938 2659.32275390625 224.35775756835938 3085.9375 225.20596313476562 2973.0048828125 229.08334350585938 3249.252685546875 279.1706237792969 3403.234375 306.2808532714844 3040.3671875 307.07318115234375 2864.290771484375 313.1554260253906 6627.98583984375 315.99114990234375 2786.205810546875 358.310791015625 65071.1171875 386.3056945800781 45488.23046875 386.3373107910156 3905.581298828125 413.5599365234375 3147.0302734375 432.3590087890625 4027.188232421875 435.9241943359375 3472.07470703125 483.5016174316406 3018.050048828125 510.5150451660156 4124.81640625 537.8202514648438 3079.238037109375 551.3541259765625 3635.174072265625 551.416748046875 5180.76953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD1 PEPMASS=501.368542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(33)31-26(24-25-19-15-14-16-20-25)29(34)32-23-18-21-27(32)30(35)36/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=LXQBRKOVPHEMPU-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD1 SCANS=3237 ADDUCT=[M+H]+ EXACTMASS=500.36141 FORMULA=C30H48N2O4 SPLASH=splash10-00di-9002000000-f9be7fb4eb3de4e5a6c8 MS2_EXPLAINED_INTENSITY=0.941 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.43826675415039 2604.038818359375 57.069889068603516 6164.53759765625 60.08074951171875 6717.29833984375 60.76128005981445 3144.5625 61.9488639831543 3205.47900390625 68.04952239990234 4966.51708984375 69.73591613769531 3319.195068359375 70.06230926513672 4265.42041015625 70.06282806396484 8427.998046875 70.06511688232422 1376141.5 70.06788635253906 4359.9853515625 70.65032196044922 3072.756103515625 71.06842041015625 4980.57080078125 71.0855941772461 4699.31591796875 75.52336120605469 2791.56689453125 76.43843078613281 3002.001708984375 78.46979522705078 3245.126708984375 86.09642028808594 13072.744140625 95.08555603027344 6650.63671875 98.27688598632812 2770.04833984375 98.64456939697266 3090.72802734375 106.87962341308594 2578.349853515625 116.50809478759766 3151.475830078125 120.08086395263672 4014.998046875 124.07614135742188 2869.1806640625 129.35018920898438 2943.34765625 133.4825439453125 3735.387451171875 137.8961944580078 2810.187744140625 141.7906494140625 2867.298095703125 143.0173797607422 2941.407958984375 163.89500427246094 3285.713623046875 164.31932067871094 3337.33447265625 172.3096923828125 3153.670654296875 217.13380432128906 6026.05908203125 221.4454345703125 3269.946533203125 227.3894805908203 3307.974365234375 227.63427734375 2863.1630859375 248.08050537109375 2935.945556640625 263.1391296386719 18710.986328125 270.1536560058594 2959.221923828125 308.29498291015625 224428.84375 320.9432373046875 3325.985107421875 336.2899169921875 151835.46875 394.230224609375 2931.87158203125 491.75048828125 3301.42626953125 501.3074035644531 5698.29345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD2 PEPMASS=505.363631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(33)30-25(22-24-19-16-15-17-20-24)28(34)31-27(23(2)32)29(35)36/h15-17,19-20,23,25,27,32H,3-14,18,21-22H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t23-,25+,27+/m1/s1 INCHIAUX=NNGLAZBVJMSIPH-NIYJGHKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD2 SCANS=2937 ADDUCT=[M+H]+ EXACTMASS=504.35632 FORMULA=C29H48N2O5 SPLASH=splash10-00di-2901000000-3d4b8972c6385dddc9c5 MS2_EXPLAINED_INTENSITY=0.9433 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.15045928955078 3104.266357421875 55.05416488647461 3270.154541015625 56.049522399902344 23041.25 56.263084411621094 2753.55419921875 57.03359603881836 3078.48876953125 57.06988525390625 7553.7451171875 61.04864501953125 2902.1962890625 61.15416717529297 2974.849609375 63.41569137573242 3179.5263671875 67.0543212890625 3774.43798828125 69.0699691772461 4160.08056640625 71.08555603027344 6923.23291015625 71.35516357421875 2877.253662109375 72.836181640625 2672.164306640625 72.9598388671875 2979.109130859375 73.48115539550781 2747.486572265625 74.06008911132812 144479.71875 81.0699691772461 3925.948486328125 84.04443359375 8081.96435546875 89.0597915649414 4846.64208984375 91.05424499511719 6740.45703125 93.06990051269531 16304.4736328125 95.08558654785156 4176.951171875 102.05500793457031 12513.51953125 102.25711059570312 2827.51416015625 103.05437469482422 53636.72265625 105.06983184814453 3337.262939453125 105.50822448730469 2838.236083984375 120.04621887207031 3607.987548828125 120.06564331054688 27444.021484375 120.08092498779297 891069.8125 120.08582305908203 5329.4638671875 120.08631134033203 2951.359375 121.06486511230469 3242.254638671875 121.08442687988281 4813.2255859375 122.47763061523438 2724.71875 128.35745239257812 3192.662109375 130.0499725341797 16545.66015625 136.07591247558594 3333.842041015625 166.08639526367188 38427.3203125 249.12355041503906 27479.849609375 265.17633056640625 2808.730712890625 266.7530517578125 3104.6728515625 267.13421630859375 5533.67724609375 312.2899169921875 17983.310546875 315.1122741699219 3286.548095703125 340.2848815917969 25610.3359375 358.31085205078125 49055.73046875 386.3056945800781 25817.42578125 467.0958557128906 2802.2158203125 471.6675720214844 2849.91455078125 487.3531188964844 83264.828125 505.30194091796875 21968.685546875 522.3877563476562 3515.16748046875 522.8047485351562 3378.021240234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD3 PEPMASS=567.379395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD3 SCANS=2969 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-00di-0900000000-b2f7635ec57be62edf4d MS2_EXPLAINED_INTENSITY=0.971 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 78.43467712402344 3344.96484375 91.05435180664062 17507.794921875 93.07005310058594 15478.7958984375 95.04926300048828 4004.14697265625 102.10615539550781 2974.320068359375 103.05438232421875 40911.4765625 103.80585479736328 2794.421630859375 105.06996154785156 11893.630859375 119.04927062988281 15884.0791015625 120.08098602294922 575464.0625 121.06491088867188 3531.07958984375 121.08422088623047 3448.801025390625 123.04431915283203 12325.109375 136.07589721679688 59312.99609375 165.0548095703125 14897.357421875 182.08132934570312 45762.86328125 229.90347290039062 3089.676513671875 242.83685302734375 3191.9873046875 314.25439453125 3264.666259765625 349.5606994628906 3271.726806640625 358.3109436035156 36709.30859375 386.3058166503906 27503.119140625 567.27197265625 4345.994140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD4 PEPMASS=567.379272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD4 SCANS=2838 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-000i-1900000000-d8e96f1dbf41d0b7d922 MS2_EXPLAINED_INTENSITY=0.9605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.78702545166016 2889.389892578125 71.89546966552734 3304.264892578125 75.2244873046875 3012.911376953125 82.26683807373047 2917.3818359375 84.54279327392578 3046.603759765625 91.0543212890625 195148.03125 103.05432891845703 11052.2548828125 105.07007598876953 8057.39990234375 107.04927062988281 8880.1494140625 118.06526947021484 8062.22119140625 118.34947204589844 2606.578125 119.04933166503906 114917.359375 120.08097076416016 111786.9609375 120.40006256103516 2895.3095703125 131.04933166503906 5306.17626953125 136.07586669921875 694085.875 144.8578643798828 3135.841796875 166.08644104003906 62739.203125 168.59732055664062 3015.469970703125 205.04415893554688 3083.840087890625 216.37576293945312 2850.32470703125 218.2469940185547 3077.65966796875 227.38804626464844 2939.66259765625 259.9922180175781 3308.446044921875 264.97454833984375 3111.607421875 319.3574523925781 3357.31640625 374.3056945800781 84880.375 402.3005065917969 33703.21484375 554.04833984375 2951.113525390625 555.302978515625 3482.67919921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD5 PEPMASS=503.38443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)31-26(23-25-20-17-16-18-21-25)29(34)32-28(24(2)3)30(35)36/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=VHUUBPVAFAZHGE-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD5 SCANS=3512 ADDUCT=[M+H]+ EXACTMASS=502.37706 FORMULA=C30H50N2O4 SPLASH=splash10-00di-4901000000-a17b0edc5271bf554a9f MS2_EXPLAINED_INTENSITY=0.9698 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.02550506591797 3356.656494140625 55.05427551269531 81708.359375 55.202816009521484 4050.5205078125 56.049522399902344 5136.08203125 57.057369232177734 5215.55712890625 57.0699348449707 17036.390625 59.69831085205078 4218.00634765625 62.904808044433594 3844.0498046875 65.24400329589844 3795.9697265625 65.24510955810547 3659.0625 66.07441711425781 5207.71337890625 66.0758285522461 3407.388671875 67.05427551269531 7271.7548828125 70.26512908935547 3780.8984375 71.08558654785156 14112.1611328125 72.080810546875 889885.0625 79.30162048339844 4158.14208984375 81.06986236572266 6253.8896484375 85.10124206542969 7599.76953125 89.05973052978516 9304.6826171875 91.0543212890625 14127.2802734375 93.06991577148438 40517.84765625 95.04916381835938 9115.4951171875 95.08564758300781 5676.40966796875 103.05432891845703 122980.1640625 109.46844482421875 3843.23193359375 111.47453308105469 4343.23583984375 118.08636474609375 64095.484375 120.04701232910156 4127.404296875 120.07344818115234 4398.43212890625 120.07510375976562 6216.77685546875 120.08082580566406 2120706.75 121.08428955078125 12339.5244140625 126.257568359375 4022.513671875 140.20556640625 4163.01708984375 141.5452423095703 3699.806884765625 152.41416931152344 4614.32470703125 166.0863494873047 88646.734375 169.235107421875 3826.406494140625 219.14944458007812 12152.88671875 229.17996215820312 3798.543701171875 248.54676818847656 3698.22216796875 255.29864501953125 4299.9423828125 256.35675048828125 3786.921630859375 265.1549072265625 12120.0302734375 303.5968017578125 4173.1181640625 310.31060791015625 103402.484375 336.63983154296875 3826.59716796875 338.3054504394531 75239.3203125 358.310546875 130709.0078125 386.3055114746094 101081.28125 405.49163818359375 4035.337890625 513.0436401367188 4055.1728515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD6 PEPMASS=441.332336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C24H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-18-15-16-21(26)23(29)25-20(19-27)24(30)31/h20-21,27H,2-19H2,1H3,(H,25,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=LXDAHYMJABIWNM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD6 SCANS=2444 ADDUCT=[M+H]+ EXACTMASS=440.32502 FORMULA=C24H44N2O5 SPLASH=splash10-00di-9001100000-c94ea9a41e74c2588490 MS2_EXPLAINED_INTENSITY=0.907 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.29169845581055 2802.046875 53.39484405517578 2925.222412109375 57.06993865966797 6399.51953125 57.43384552001953 2975.767333984375 62.20037841796875 2704.303955078125 64.93054962158203 2845.425537109375 67.2074203491211 2695.585205078125 70.06517791748047 616707.75 77.6969985961914 2847.015380859375 95.44967651367188 3213.254638671875 97.09751892089844 3324.324462890625 114.34557342529297 2960.70654296875 116.03438568115234 6791.08056640625 124.671142578125 2620.728271484375 142.77833557128906 3329.870361328125 150.6944580078125 3326.339111328125 154.30267333984375 3052.806640625 185.09228515625 9053.4970703125 188.48809814453125 2670.295166015625 198.5729217529297 2907.614013671875 203.10287475585938 9498.916015625 216.68849182128906 2717.169189453125 225.3953857421875 2770.7431640625 269.27337646484375 2814.101806640625 297.84014892578125 2768.831298828125 308.295166015625 62793.30859375 310.9960021972656 3410.165283203125 333.4457092285156 3071.593017578125 336.2901916503906 40951.73828125 345.86810302734375 2887.01123046875 398.35296630859375 3194.239990234375 420.63067626953125 3023.449951171875 423.3221435546875 71312.296875 441.29779052734375 11451.8154296875 441.33331298828125 5998.654296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD7 PEPMASS=455.347997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(29)27-19-16-17-21(27)24(30)26-23(20(2)28)25(31)32/h20-21,23,28H,3-19H2,1-2H3,(H,26,30)(H,31,32)/t20-,21+,23+/m1/s1 INCHIAUX=WGUJQIVSXXGCMQ-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD7 SCANS=2553 ADDUCT=[M+H]+ EXACTMASS=454.34067 FORMULA=C25H46N2O5 SPLASH=splash10-00di-9001200000-c0a29a83fc15cad26cf7 MS2_EXPLAINED_INTENSITY=0.9255 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.55542755126953 3124.365966796875 54.77589416503906 2865.9267578125 56.814598083496094 3237.11279296875 57.069969177246094 5794.97705078125 57.56603240966797 2696.138427734375 57.65264129638672 3377.58740234375 58.587100982666016 3153.24365234375 60.38565444946289 2773.5703125 65.74163055419922 2708.771484375 66.04032897949219 3149.986328125 66.31925964355469 2813.863525390625 67.05431365966797 4027.9833984375 68.4583740234375 2932.7421875 70.06245422363281 2788.491943359375 70.06282043457031 3348.960205078125 70.065185546875 914966.4375 70.50082397460938 2865.47265625 70.74385070800781 3136.7275390625 71.06849670410156 3300.48046875 71.08555603027344 6488.484375 73.70930480957031 2569.246337890625 74.06008911132812 3860.277587890625 82.07307434082031 2929.01123046875 84.0444564819336 5893.9248046875 85.03010559082031 3232.488525390625 85.10110473632812 4036.321533203125 88.95124053955078 2781.72021484375 89.05976104736328 8046.02197265625 95.08566284179688 3229.689453125 105.07009887695312 16047.0146484375 105.5964584350586 3638.44580078125 108.4811019897461 2611.254638671875 108.90564727783203 3062.301513671875 115.92433166503906 3313.684814453125 116.07072448730469 12635.5263671875 127.16465759277344 2992.043701171875 130.05006408691406 21482.513671875 138.4866485595703 2912.1142578125 152.80455017089844 2740.647216796875 153.0901336669922 2925.13720703125 199.10792541503906 27320.47265625 217.1186065673828 4813.435546875 238.02383422851562 3272.436279296875 308.2951354980469 100975.296875 336.28997802734375 57597.4140625 351.4689636230469 3192.91796875 391.78582763671875 3067.55908203125 401.7221984863281 3127.114013671875 437.3377380371094 221386.59375 455.2867126464844 13340.0078125 455.3134460449219 7171.689453125 455.3506164550781 3674.754638671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD8 PEPMASS=517.363647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)32-22-15-16-27(32)29(35)31-26(30(36)37)23-24-18-20-25(33)21-19-24/h18-21,26-27,33H,2-17,22-23H2,1H3,(H,31,35)(H,36,37)/t26-,27-/m0/s1 INCHIAUX=MDATXUBXCXWUFW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD8 SCANS=2492 ADDUCT=[M+H]+ EXACTMASS=516.35632 FORMULA=C30H48N2O5 SPLASH=splash10-00di-9102000000-7a8182324472ea9a1e06 MS2_EXPLAINED_INTENSITY=0.9046 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04948043823242 14464.8759765625 56.223541259765625 2798.850341796875 57.069923400878906 5885.87548828125 59.64936065673828 2742.6669921875 61.010711669921875 5539.21923828125 62.8198356628418 3028.724853515625 67.8078842163086 2758.95556640625 68.04946899414062 2991.671142578125 69.73369598388672 2653.713623046875 70.06248474121094 3991.9658203125 70.06287384033203 4807.8916015625 70.0651626586914 895835.375 70.86531829833984 3966.38623046875 71.66370391845703 2921.096435546875 74.00318908691406 3250.565673828125 79.39896392822266 2718.0791015625 79.99380493164062 3314.406494140625 84.04444885253906 87226.875 84.0809097290039 4069.0029296875 102.05506896972656 65094.3046875 103.94708251953125 3614.638427734375 104.05293273925781 13015.7001953125 107.56802368164062 3170.907958984375 122.33749389648438 2771.78857421875 122.70021057128906 2606.152587890625 128.30606079101562 2693.086669921875 133.0319061279297 5435.908203125 138.7506866455078 2660.873291015625 150.0584259033203 32915.890625 160.78538513183594 3150.987060546875 181.4854278564453 2994.58056640625 222.89939880371094 2716.765869140625 254.89334106445312 2846.7041015625 260.0483093261719 3421.18798828125 279.1343688964844 12825.6044921875 291.2818908691406 3263.3310546875 308.2950439453125 126139.875 313.5965576171875 2997.4775390625 315.63604736328125 3709.8251953125 336.2900390625 74697.453125 340.28521728515625 5543.06640625 368.27984619140625 31726.171875 396.41168212890625 3496.89111328125 452.13336181640625 3122.602783203125 463.0099792480469 3145.1611328125 502.3723449707031 3281.90087890625 534.8751220703125 2866.943359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWD9 PEPMASS=470.395264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Val (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(29)28-20-17-18-22(28)25(30)27-24(21(2)3)26(31)32/h21-22,24H,4-20H2,1-3H3,(H,27,30)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=IHPGRYLCSJZWHW-UPVQGACJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWD9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWD9 SCANS=2703 ADDUCT=[M+NH3+H]+ EXACTMASS=452.36141 FORMULA=C26H48N2O4 SPLASH=splash10-00di-9213000000-d430dbb52a0e97d02e4b MS2_EXPLAINED_INTENSITY=0.6642 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.3741340637207 2515.65380859375 53.784664154052734 2819.420654296875 54.70701217651367 2514.363037109375 54.94742202758789 2766.7822265625 57.99411392211914 2779.89111328125 58.55619430541992 2714.72802734375 61.93658447265625 3526.345458984375 69.51854705810547 2622.50537109375 70.065185546875 96595.859375 71.14202117919922 2731.736572265625 72.08086395263672 5419.9130859375 73.61270904541016 2767.094482421875 75.51016235351562 3064.966064453125 77.3132095336914 2458.5263671875 84.73328399658203 2754.798828125 89.05979919433594 5686.03662109375 89.98450469970703 3257.1552734375 92.25563049316406 2863.590576171875 105.07002258300781 12860.7685546875 118.61273193359375 2562.999755859375 133.08584594726562 3008.46337890625 136.2498321533203 2632.079345703125 137.51438903808594 2601.09326171875 144.0266876220703 2865.90869140625 145.84933471679688 3065.281982421875 159.15647888183594 2751.181396484375 161.47708129882812 3060.990478515625 167.06639099121094 2793.532470703125 178.2456512451172 2773.641845703125 202.96072387695312 3177.949462890625 206.47743225097656 3111.708740234375 206.9946746826172 2977.21728515625 226.8358917236328 3381.47705078125 232.3058319091797 2924.61328125 296.5893249511719 3257.541259765625 308.2950134277344 15026.0400390625 317.7497863769531 2919.61572265625 336.2903747558594 29206.97265625 337.1068115234375 3385.560546875 340.3688659667969 3291.329345703125 340.7369079589844 2998.10546875 425.3376159667969 5707.9013671875 429.462158203125 3557.217529296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDA PEPMASS=445.32724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)24-19(17-26)22(29)25-21(18(2)27)23(30)31/h18-19,21,26-27H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t18-,19+,21+/m1/s1 INCHIAUX=YGDDRUDHMZZCRU-DYXWJJEUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDA SCANS=2124 ADDUCT=[M+H]+ EXACTMASS=444.31994 FORMULA=C23H44N2O6 SPLASH=splash10-00di-9402100000-352a85ce35f0386f72b3 MS2_EXPLAINED_INTENSITY=0.8783 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.51985168457031 2619.6796875 56.049537658691406 33580.09375 56.47243881225586 2823.464111328125 57.06998825073242 12244.54296875 57.13199996948242 3200.948486328125 57.56459426879883 2878.862060546875 60.044456481933594 63683.8203125 65.2361068725586 2993.480712890625 67.05431365966797 6139.0634765625 70.02884674072266 5144.79638671875 70.56116485595703 3419.47607421875 71.08563995361328 12847.501953125 74.06009674072266 223195.140625 79.6172866821289 2854.33154296875 81.15836334228516 2860.865234375 82.7559585571289 2676.955810546875 83.08558654785156 3420.08837890625 84.04444885253906 15023.59765625 88.03936767578125 4894.43115234375 88.49617767333984 3098.87548828125 90.16084289550781 2868.778076171875 95.08567810058594 6799.04345703125 98.0601577758789 3585.834716796875 102.05506896972656 17894.693359375 106.05000305175781 11911.529296875 106.06539916992188 8117.37109375 115.79322052001953 3099.89306640625 116.03449249267578 5034.03466796875 117.31248474121094 2819.939697265625 119.68995666503906 2932.17578125 120.06566619873047 36203.1875 125.07118225097656 8239.375 130.04998779296875 4210.7421875 131.64944458007812 2716.811279296875 133.0321502685547 3088.37890625 136.7336883544922 2662.941650390625 140.05189514160156 2656.108642578125 141.4108123779297 2766.8681640625 150.0585174560547 9436.2041015625 159.19029235839844 2722.392578125 169.82667541503906 3094.750244140625 171.07659912109375 69135.171875 172.85675048828125 2859.08447265625 184.68231201171875 3646.312744140625 189.08714294433594 3235.4609375 196.2396240234375 2725.455810546875 207.0976104736328 4048.1953125 212.4986114501953 2702.50146484375 235.78765869140625 2999.47607421875 256.45166015625 2845.1005859375 296.2586975097656 3472.9140625 298.275390625 3336.150634765625 312.29022216796875 41242.68359375 322.2740173339844 3054.402099609375 326.2693786621094 9781.984375 340.2850646972656 41137.37109375 409.3063659667969 46895.80078125 427.3172302246094 8762.326171875 445.34161376953125 11174.1171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDB PEPMASS=443.347921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)25-20(18-27)23(29)26-22(19(2)3)24(30)31/h19-20,22,27H,4-18H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t20-,22-/m0/s1 INCHIAUX=LBMBUZFLYZUFSM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDB SCANS=2661 ADDUCT=[M+H]+ EXACTMASS=442.34067 FORMULA=C24H46N2O5 SPLASH=splash10-00di-9101000000-db2f40e83fe287ce6e3f MS2_EXPLAINED_INTENSITY=0.965 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 72030.2890625 56.27739334106445 2820.21875 57.06993865966797 22944.626953125 59.122764587402344 2809.834228515625 60.044456481933594 296085.75 62.80067443847656 2983.94189453125 63.2293586730957 2668.217529296875 64.82872772216797 2746.777587890625 67.05421447753906 4943.78759765625 69.06990814208984 6591.359375 70.02879333496094 3615.548095703125 70.09796142578125 2786.7998046875 71.08556365966797 12237.619140625 72.07840728759766 4959.7314453125 72.08080291748047 752367.25 73.08406829833984 3357.8876953125 81.06989288330078 7218.38916015625 83.08548736572266 3223.295166015625 85.10124206542969 5438.51318359375 87.05519104003906 3210.33544921875 95.08551025390625 7655.13037109375 96.08082580566406 4043.23388671875 106.05010223388672 7765.357421875 106.40077209472656 2628.99072265625 111.08065795898438 3221.577392578125 113.10742950439453 3311.000244140625 114.09133911132812 5000.27587890625 118.08641052246094 127003.96875 124.0759506225586 3166.24462890625 141.1024627685547 8619.896484375 159.11289978027344 17651.390625 178.2169952392578 3109.990478515625 187.10787963867188 9705.337890625 194.58184814453125 3003.17138671875 199.59854125976562 2794.978759765625 205.1183319091797 9871.759765625 209.0307159423828 3046.724853515625 230.5211639404297 2949.592529296875 257.7834167480469 2800.4052734375 298.2742004394531 22822.279296875 308.9765930175781 2833.403076171875 310.3106384277344 60993.91796875 326.2691650390625 66439.8828125 338.30560302734375 70078.7109375 368.6171569824219 3168.703369140625 425.3378601074219 33166.5390625 443.33477783203125 11596.544921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDC PEPMASS=521.358765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDC SCANS=2188 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-000i-2900000000-6e81e3e65c8b3dfeb771 MS2_EXPLAINED_INTENSITY=0.9399 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.9277229309082 4499.49169921875 56.04952621459961 10022.7001953125 57.0699577331543 6334.72314453125 57.678524017333984 2713.22119140625 58.60477828979492 3482.40478515625 58.785552978515625 2564.763916015625 59.80955505371094 2804.373291015625 61.06691360473633 2929.188720703125 61.57898712158203 2526.740966796875 62.46435546875 3224.276123046875 67.0543212890625 4561.150390625 68.64891815185547 2851.28369140625 70.2500228881836 3157.15673828125 71.08555603027344 3529.96728515625 73.02848052978516 5462.77392578125 74.06011199951172 32976.90234375 78.08280181884766 2883.3603515625 79.05424499511719 6753.71875 83.25732421875 2933.50244140625 84.04447174072266 8071.09423828125 87.04419708251953 6809.33203125 89.05976867675781 32525.62109375 91.05431365966797 205396.296875 91.05706024169922 4695.53125 91.48150634765625 3165.255126953125 91.54794311523438 2813.2158203125 95.04918670654297 6433.85400390625 95.08563232421875 3857.483154296875 102.05508422851562 11789.154296875 103.05438232421875 9812.2421875 105.07001495361328 180586.390625 105.07572937011719 3008.952392578125 106.07331848144531 12853.900390625 107.04938507080078 8150.75 118.06526184082031 9213.2158203125 119.0492935180664 128507.640625 120.06571197509766 34553.1875 121.0649185180664 9415.4267578125 128.512939453125 3208.023193359375 130.0500946044922 8277.21875 131.085693359375 5296.76220703125 131.9707794189453 3032.53759765625 133.08609008789062 9579.412109375 136.0758514404297 732815.0 137.0792694091797 6241.837890625 137.62823486328125 3105.40478515625 140.69735717773438 2804.8056640625 147.08062744140625 8162.92919921875 173.414794921875 2887.345458984375 175.0968475341797 3169.988525390625 175.7032012939453 2924.28515625 177.1122589111328 5380.73291015625 210.16455078125 3206.7392578125 214.68223571777344 3289.429931640625 225.12774658203125 7836.27734375 227.3872833251953 4586.05224609375 228.2435760498047 2891.793701171875 248.09188842773438 5097.77099609375 253.49700927734375 3250.866455078125 265.1187438964844 29275.92578125 269.7280578613281 3452.199462890625 316.8714294433594 3213.643798828125 328.75933837890625 3509.81396484375 356.75909423828125 3073.678955078125 374.3057861328125 66466.46875 402.3006591796875 31896.57421875 421.4835510253906 3009.52099609375 438.7754821777344 2946.0234375 503.34844970703125 100454.0625 521.296630859375 4102.490234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDD PEPMASS=521.358704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDD SCANS=2309 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-05fr-6901000000-8610cdd63b63bb2d00f7 MS2_EXPLAINED_INTENSITY=0.9462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 30235.421875 57.06992721557617 13402.3828125 57.427860260009766 2755.489013671875 58.065162658691406 3261.08837890625 59.60552978515625 2823.961669921875 65.30622100830078 3029.195068359375 65.87528228759766 2932.566650390625 67.05436706542969 4894.998046875 71.08563232421875 6936.453125 73.02848815917969 3119.872802734375 74.06010437011719 288788.84375 79.05426025390625 5624.79541015625 85.10125732421875 4634.49267578125 89.059814453125 20566.095703125 91.0543212890625 35639.69140625 95.0491943359375 13651.666015625 95.08573913574219 2843.833984375 95.53361511230469 3010.234130859375 96.91609191894531 3412.539794921875 102.14388275146484 2695.386474609375 103.05443572998047 6163.63037109375 105.07000732421875 167572.53125 106.07341003417969 5760.748046875 107.0494384765625 5519.9033203125 110.07142639160156 5998.154296875 119.04932403564453 33089.67578125 121.06502532958984 5216.67041015625 123.04425048828125 32595.58984375 131.08570861816406 3639.087158203125 133.08621215820312 14320.5322265625 136.07589721679688 118622.6171875 136.07933044433594 3077.94970703125 147.0443572998047 10274.427734375 147.0806427001953 10569.9462890625 165.05470275878906 42831.5 177.1123504638672 5044.39794921875 182.0813446044922 109568.59375 187.25318908691406 2756.812744140625 192.8002471923828 2777.551513671875 214.0959930419922 3383.4462890625 225.1274871826172 3211.84326171875 240.286865234375 2705.14990234375 240.6778564453125 2959.5595703125 245.11773681640625 2762.67626953125 253.64857482910156 2868.681884765625 260.85528564453125 2842.3505859375 268.13690185546875 3040.46630859375 283.12884521484375 4657.32080078125 296.2592468261719 3560.924072265625 305.78826904296875 3064.035400390625 312.2901611328125 50108.57421875 316.322021484375 2861.3310546875 333.9727478027344 2959.33203125 340.28509521484375 49798.34765625 442.64447021484375 2962.544189453125 453.9715881347656 3072.986083984375 503.3485107421875 14059.5419921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDE PEPMASS=606.390137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C36H51N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-34(41)38-32(25-28-26-37-31-18-16-15-17-30(28)31)35(42)39-33(36(43)44)24-27-20-22-29(40)23-21-27/h15-18,20-23,26,32-33,37,40H,2-14,19,24-25H2,1H3,(H,38,41)(H,39,42)(H,43,44)/t32-,33-/m0/s1 INCHIAUX=XQKFHTJGMXSQAZ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDE SCANS=2663 ADDUCT=[M+H]+ EXACTMASS=605.38287 FORMULA=C36H51N3O5 SPLASH=splash10-052r-1921000000-aa9a1aa8cf8b16866911 MS2_EXPLAINED_INTENSITY=0.9392 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.88072967529297 2845.861572265625 71.0855712890625 3361.358154296875 72.02142333984375 2731.342529296875 74.41929626464844 2946.950927734375 75.69465637207031 3482.874267578125 85.98980712890625 3604.998046875 91.05424499511719 41931.23828125 92.52375793457031 2915.453857421875 93.37608337402344 3346.74755859375 93.68233489990234 2724.193115234375 95.0857925415039 3375.955322265625 95.45528411865234 3090.657470703125 104.4187240600586 3210.076904296875 107.04927062988281 25883.0625 115.05433654785156 4750.97900390625 118.06526184082031 21125.501953125 119.0492935180664 22620.021484375 130.06524658203125 38751.8515625 132.0809326171875 23323.693359375 136.07579040527344 144264.15625 142.0653076171875 7047.6513671875 143.04214477539062 2946.638427734375 143.0730438232422 3991.790771484375 144.08091735839844 16716.970703125 146.0601348876953 51623.83984375 153.20555114746094 2902.205078125 159.09178161621094 58997.66796875 160.07579040527344 3410.572265625 168.4982452392578 2830.635986328125 170.06015014648438 7042.59716796875 187.0867462158203 6798.8271484375 188.07069396972656 90945.328125 205.09719848632812 79598.6953125 206.09661865234375 6155.7919921875 222.0914306640625 20919.6640625 234.09129333496094 5974.947265625 236.1073455810547 16556.89453125 248.1072235107422 7275.4072265625 265.13397216796875 4990.3486328125 294.112548828125 30674.576171875 311.1389465332031 32077.6875 329.4042053222656 3741.595703125 339.650634765625 3398.518798828125 368.16107177734375 4345.71240234375 374.3057556152344 12439.4560546875 397.3218078613281 15944.0048828125 402.3000793457031 5572.025390625 402.5808410644531 3439.116455078125 417.1816101074219 3854.174560546875 425.3164978027344 7381.2880859375 606.476318359375 3562.08642578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDF PEPMASS=548.406006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-28(24-25-19-21-26(35)22-20-25)30(37)34-27(31(38)39)17-15-16-23-32/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KYIJYLNBQSUHAQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDF SCANS=1603 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-0012-5900030000-dd6615b5f938cba02454 MS2_EXPLAINED_INTENSITY=0.7759 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.04946517944336 3804.155517578125 59.9443359375 3088.66259765625 60.934207916259766 20750.595703125 62.75441360473633 3028.61083984375 67.0542984008789 9754.7197265625 68.00470733642578 4085.365234375 70.065185546875 3694.7763671875 71.08565521240234 8321.8408203125 71.22726440429688 2851.1953125 72.86152648925781 2977.559326171875 74.87055969238281 3450.366455078125 79.27850341796875 2950.054443359375 84.08085632324219 468040.5 84.77489471435547 2936.984130859375 87.87203216552734 3317.23193359375 89.64978790283203 2808.899169921875 90.5759048461914 2915.985107421875 91.05432891845703 194142.125 91.25386810302734 3576.843017578125 94.68097686767578 3155.24853515625 95.08570861816406 5318.2265625 101.10757446289062 9191.81640625 101.47786712646484 2977.712890625 107.04934692382812 9408.4404296875 109.06500244140625 5068.62255859375 110.07146453857422 8217.5302734375 118.06539154052734 16835.931640625 119.04933166503906 128083.0390625 125.38958740234375 2943.96142578125 126.61376953125 3071.403076171875 129.10244750976562 84121.9609375 130.08645629882812 162662.75 136.0758819580078 571428.125 137.0791015625 4090.089599609375 147.0441436767578 4189.1220703125 147.1090087890625 6236.98583984375 147.1097869873047 2235.07373046875 147.1129913330078 238162.5625 161.44447326660156 3245.796142578125 167.0559539794922 3043.244873046875 193.01341247558594 8124.9873046875 207.6916961669922 3224.433349609375 209.77603149414062 3393.669677734375 264.55889892578125 2935.73828125 310.17669677734375 13089.4619140625 329.6810302734375 3235.062744140625 374.305419921875 21069.732421875 385.34246826171875 3923.179931640625 386.6089172363281 3509.770751953125 402.3005676269531 13907.8154296875 516.1525268554688 3336.30908203125 530.3969116210938 7192.53759765625 548.4063110351562 467335.625 549.4107055664062 6756.36328125 564.3702392578125 3255.195556640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDG PEPMASS=548.405913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)27-23(20(2)3)25(30)28-24(21(4)5)26(31)32/h20-21,23-24H,6-19H2,1-5H3,(H,27,29)(H,28,30)(H,31,32)/t23-,24-/m0/s1 INCHIAUX=YRWQJYYHFMKMMB-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDJ SCANS=2977 ADDUCT=[M+NH3+H]+ EXACTMASS=454.37706 FORMULA=C26H50N2O4 SPLASH=splash10-00di-9103000000-b43e5abb5830bf30d4e3 MS2_EXPLAINED_INTENSITY=0.8663 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 22145.740234375 57.069915771484375 6860.80859375 59.002079010009766 2957.876953125 60.787261962890625 2739.365478515625 60.96732711791992 2591.166748046875 61.061485290527344 3155.11376953125 61.556068420410156 2702.875732421875 62.522056579589844 2588.04296875 62.89748764038086 2824.740966796875 66.52237701416016 2550.9892578125 67.91992950439453 2754.032958984375 71.0855712890625 5180.73828125 71.34085083007812 2739.27587890625 72.0789794921875 4269.7490234375 72.07933044433594 4678.4521484375 72.08084869384766 253386.71875 74.91934967041016 2704.208984375 78.77452087402344 2744.302734375 85.10118103027344 3270.270751953125 86.09654235839844 17760.060546875 86.8719482421875 3000.428955078125 87.527587890625 3664.26123046875 89.05979919433594 4108.341796875 100.18331909179688 2829.931640625 103.58939361572266 2574.992919921875 118.0864486694336 10732.5830078125 120.26166534423828 2639.820068359375 132.1021270751953 14742.4423828125 156.3067169189453 2795.394287109375 159.10450744628906 3174.61328125 168.1732177734375 2955.994140625 171.11302185058594 3937.62890625 174.98533630371094 3180.89404296875 184.77374267578125 2985.703369140625 201.65321350097656 2907.914794921875 266.21240234375 3027.947998046875 310.2742004394531 25018.6015625 310.3109436035156 43551.75 338.30572509765625 81600.1640625 373.0309753417969 2825.166015625 426.6148986816406 2680.503662109375 427.353271484375 5022.8427734375 472.3206787109375 4068.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDK PEPMASS=316.198029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H25N5O4/c1-3-5-10(19)17-8(2)11(20)18-9(12(21)22)6-4-7-16-13(14)15/h8-9H,3-7H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t8-,9-/m0/s1 INCHIAUX=TZZXGPXELNACSO-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDK SCANS=658 ADDUCT=[M+H]+ EXACTMASS=315.19065 FORMULA=C13H25N5O4 SPLASH=splash10-01e9-8914000000-b00c8d37f2291445e785 MS2_EXPLAINED_INTENSITY=0.7854 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.62206268310547 59121.30859375 55.0543212890625 308140.34375 56.04956817626953 78348.3203125 60.05570602416992 688719.6875 66.38529968261719 46956.50390625 67.05431365966797 82193.84375 68.3590316772461 50459.35546875 69.06997680664062 158117.09375 70.0634536743164 63497.484375 70.06367492675781 84667.5859375 70.0652084350586 5771420.5 71.04922485351562 983773.0 72.08085632324219 6248779.5 72.91062927246094 49762.93359375 77.14298248291016 42892.4296875 77.50891876220703 46999.59375 77.55180358886719 47298.546875 84.08084869384766 9564983.0 85.07608032226562 60172.37109375 88.07432556152344 36826.8671875 88.0757827758789 1758771.125 90.05509185791016 152173.640625 94.73391723632812 45798.96875 95.06050109863281 1086307.75 97.07613372802734 453199.09375 98.06013488769531 190589.296875 100.20789337158203 52295.68359375 101.10741424560547 163444.0625 101.57510375976562 50105.46875 111.09182739257812 139509.046875 112.07584381103516 343976.1875 112.08708953857422 1767547.625 113.07117462158203 249631.953125 113.22347259521484 51530.5703125 114.06635284423828 115936.34375 114.09153747558594 239631.875 114.10274505615234 477188.78125 115.0867919921875 1339806.75 116.07080841064453 802286.875 118.08648681640625 59581.65234375 123.09200286865234 59227.71484375 124.07591247558594 95659.28125 129.10243225097656 8724982.0 130.08645629882812 1170384.0 130.0977325439453 493539.9375 140.08203125 157017.640625 140.10707092285156 128657.859375 141.06617736816406 51636.91796875 141.10238647460938 174146.921875 142.0863494873047 295677.40625 142.12286376953125 818082.875 145.50238037109375 43956.73828125 146.00047302246094 48372.1640625 147.1129913330078 1986335.375 147.11595153808594 35768.4375 150.82351684570312 40386.70703125 154.1228485107422 156785.65625 155.6813201904297 44853.66015625 158.09262084960938 964079.5 158.11801147460938 45071.91796875 164.8082733154297 46739.171875 167.11805725097656 129210.1484375 170.08139038085938 149290.015625 170.1178436279297 342089.21875 175.11431884765625 79524.0859375 175.11915588378906 1576898.25 181.1337432861328 691252.1875 182.12901306152344 165654.046875 183.12452697753906 80829.7734375 185.1287384033203 191893.265625 186.1125946044922 397038.75 186.12388610839844 178491.765625 187.10791015625 180030.875 187.2666015625 43672.1875 191.06101989746094 45139.85546875 194.98294067382812 43663.15234375 197.68106079101562 46410.98828125 199.1383514404297 84937.015625 199.14434814453125 2658771.5 203.74224853515625 49159.21875 210.1239776611328 726067.0 212.10321044921875 75673.3515625 217.15499877929688 391423.625 219.44630432128906 43460.65625 227.1505584716797 599766.9375 228.13478088378906 286801.28125 229.1297149658203 338480.40625 245.1611328125 2577627.25 246.18165588378906 143394.375 257.1497802734375 130177.5234375 281.1613464355469 63587.16015625 298.1876525878906 121735.5703125 298.2130432128906 180554.71875 299.171630859375 178895.859375 299.1968994140625 105922.7734375 316.1737365722656 69973.8203125 316.19830322265625 11609827.0 316.2232666015625 3503237.75 316.23553466796875 113199.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDL PEPMASS=297.155849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Ala-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)16-8(2)12(19)17-10(13(20)21)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=RFXIWKWDZLTNIH-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDL SCANS=664 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-08fr-1920000000-a6fba0af16d653ed4f07 MS2_EXPLAINED_INTENSITY=0.8891 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 28771.271484375 60.77126693725586 26528.19140625 60.90943908691406 24788.51171875 62.6585578918457 25956.765625 64.6137924194336 29274.591796875 68.04955291748047 44162.796875 71.04924011230469 198885.828125 72.04454040527344 31580.240234375 76.34310150146484 26068.62890625 77.01773834228516 26852.345703125 78.64532470703125 21777.029296875 79.25018310546875 21994.3203125 80.6058578491211 23112.5390625 81.04481506347656 100165.2890625 82.05268096923828 55913.5625 82.96866607666016 25263.482421875 83.06047058105469 687633.1875 86.03998565673828 23194.3828125 87.6710205078125 23061.470703125 93.04483795166016 707379.375 95.06050109863281 676497.5625 101.15025329589844 22983.345703125 110.06623077392578 33861.08984375 110.06707763671875 48550.9375 110.0713882446289 11745453.0 110.07647705078125 55656.8828125 110.5725326538086 25644.193359375 111.05540466308594 29246.96875 114.09156799316406 102025.5859375 123.1031265258789 25782.650390625 133.06350708007812 29651.208984375 136.08702087402344 137429.921875 141.1023712158203 45239.984375 142.08656311035156 121707.71875 156.0769500732422 4725709.0 157.29237365722656 26573.162109375 166.0612335205078 49780.41796875 169.3371124267578 26023.400390625 180.11338806152344 1865016.125 181.10853576660156 126821.3359375 192.0767822265625 71418.2421875 208.10833740234375 2393447.75 208.11473083496094 67304.1796875 209.10365295410156 192968.65625 209.9502410888672 27780.12890625 226.11903381347656 72217.59375 227.1142120361328 369262.5625 230.3074493408203 29426.736328125 235.15533447265625 49964.54296875 236.14007568359375 31687.3203125 279.1454772949219 332771.0625 297.1064453125 39779.08203125 297.1561279296875 2440894.25 321.3923034667969 32196.7578125 321.4838562011719 27114.427734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDM PEPMASS=288.191904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-3-6-11(17)15-9(2)12(18)16-10(13(19)20)7-4-5-8-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KWVJXSAOFNIDQP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDM SCANS=657 ADDUCT=[M+H]+ EXACTMASS=287.18451 FORMULA=C13H25N3O4 SPLASH=splash10-003r-6920000000-84e5c2d2133762f2817e MS2_EXPLAINED_INTENSITY=0.8791 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.705406188964844 30462.880859375 52.668392181396484 31518.275390625 55.188140869140625 33695.3671875 56.04955291748047 106026.25 58.936492919921875 34554.16015625 66.85628509521484 30364.638671875 67.05431365966797 65836.6328125 69.0699691772461 221103.109375 70.0652084350586 181150.640625 71.04918670654297 422882.375 84.04443359375 321506.625 84.07666015625 29378.169921875 84.07723236083984 27681.275390625 84.08082580566406 10361964.0 84.08399200439453 41271.97265625 85.0648422241211 51044.61328125 87.43478393554688 31430.669921875 88.07577514648438 108653.1875 89.32642364501953 32609.958984375 89.73052978515625 33484.4765625 101.10746002197266 221354.65625 111.09184265136719 132469.375 112.07585144042969 296924.03125 114.09144592285156 235737.453125 129.10240173339844 9485584.0 129.1086883544922 44386.640625 130.05010986328125 146960.625 130.08641052246094 1041735.3125 131.8539581298828 31842.94140625 142.08644104003906 295337.4375 146.7506103515625 37346.15234375 147.07644653320312 157135.203125 147.1129608154297 1532381.875 151.06576538085938 32290.787109375 154.12286376953125 175227.765625 155.11793518066406 58976.7734375 171.14956665039062 40831.37890625 171.6465606689453 37084.765625 181.13377380371094 738303.4375 199.1080322265625 61245.23828125 199.1443328857422 2302360.75 199.15066528320312 51589.7890625 201.12364196777344 51620.01171875 217.15493774414062 265068.71875 218.1504364013672 178122.59375 218.80311584472656 35751.59765625 239.2456817626953 31206.611328125 270.1818542480469 134550.484375 271.1658020019531 95101.640625 288.1277770996094 55839.40234375 288.183837890625 40503.5234375 288.192138671875 3301824.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDN PEPMASS=274.176208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Butyryl-Ala-Pro (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-3-5-10(15)13-8(2)11(16)14-7-4-6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=JSUGEQADLBSGAS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDN SCANS=649 ADDUCT=[M+NH3+H]+ EXACTMASS=256.14231 FORMULA=C12H20N2O4 SPLASH=splash10-003r-6920000000-946cf5a5cfbf85acc0ee MS2_EXPLAINED_INTENSITY=0.868 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 117344.5703125 60.63498306274414 28974.576171875 67.05422973632812 42162.265625 69.06993103027344 213015.3125 70.06515502929688 275951.96875 71.04923248291016 513544.53125 72.11967468261719 34394.34765625 74.55363464355469 34265.1171875 75.36473846435547 29446.14453125 84.04443359375 112084.125 84.07747650146484 43309.41796875 84.07787322998047 39859.1328125 84.080810546875 12512033.0 85.06482696533203 63579.08203125 87.05868530273438 37830.46484375 88.07574462890625 62353.62890625 94.73554229736328 28680.197265625 95.04922485351562 40881.96484375 97.29951477050781 30172.255859375 97.81281280517578 33413.9453125 100.07576751708984 192597.734375 101.10742950439453 308056.46875 102.091552734375 41349.24609375 104.74142456054688 30419.59765625 109.96141052246094 39099.484375 111.09183502197266 158813.078125 112.07585906982422 358459.0 128.0707550048828 334469.25 129.09616088867188 60474.015625 129.09710693359375 60611.1015625 129.10240173339844 11633378.0 129.10853576660156 42667.19140625 130.0498809814453 52102.37890625 130.08644104003906 924358.75 130.1055908203125 33339.83984375 132.98109436035156 33146.7734375 141.10232543945312 77543.6015625 147.11294555664062 736795.5625 147.4770050048828 39537.17578125 154.12277221679688 336720.28125 161.87655639648438 36265.88671875 169.09732055664062 38521.87109375 170.08152770996094 36305.875 181.1337432861328 928051.6875 182.11756896972656 38667.78125 186.123779296875 106834.1484375 187.10791015625 130829.625 190.9378204345703 32271.791015625 192.80865478515625 30992.904296875 199.089111328125 32332.5703125 199.14434814453125 2403344.25 199.1505126953125 28723.2421875 201.13522338867188 46965.6640625 204.13458251953125 305589.125 217.15499877929688 102920.7265625 217.7623291015625 30037.357421875 235.20054626464844 37651.46875 254.26947021484375 33276.87890625 256.1658020019531 170299.34375 257.1500549316406 138761.875 274.1658630371094 51054.4765625 274.1691589355469 33255.7578125 274.17645263671875 3964340.25 274.6693115234375 41102.99609375 279.6778564453125 35206.234375 281.5959167480469 36089.0546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDO PEPMASS=359.203792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDO SCANS=647 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9728000000-59cdde2160a69090467b MS2_EXPLAINED_INTENSITY=0.7164 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.738853454589844 42360.0234375 55.029273986816406 35290.61328125 60.05571746826172 605501.8125 61.20050048828125 41453.04296875 64.23454284667969 40633.6953125 68.04961395263672 59433.93359375 70.02883911132812 451952.125 70.06520080566406 4995685.0 71.0492172241211 921635.5 72.0445785522461 40329.73828125 72.08087158203125 466347.09375 73.67180633544922 36852.75390625 74.0237045288086 109655.0546875 82.0650634765625 46845.36328125 84.04439544677734 41425.734375 84.08084106445312 555824.125 84.90129089355469 36842.18359375 85.07609558105469 84811.609375 85.60250091552734 36436.3828125 87.05536651611328 2537457.0 88.0394058227539 745085.875 88.07577514648438 1000526.9375 89.60308074951172 37983.66015625 95.06047058105469 834576.9375 96.04438781738281 64051.375 96.08089447021484 52564.84765625 97.07614135742188 354352.71875 98.02373504638672 157479.0 98.0601577758789 108913.6953125 99.09171295166016 63298.265625 100.0758056640625 38833.07421875 106.43702697753906 53148.30859375 110.02378845214844 60228.6953125 110.0714111328125 206000.046875 111.4609146118164 42343.19140625 112.08709716796875 1484091.25 113.07110595703125 207074.21875 114.10273742675781 449298.0625 115.05036926269531 259513.359375 115.08677673339844 1178577.5 116.07080078125 911395.8125 122.0601806640625 87652.046875 124.07577514648438 66322.8671875 125.07105255126953 55646.58203125 129.1024627685547 358459.1875 130.0863037109375 87653.6796875 130.09767150878906 557898.4375 133.06097412109375 471691.0625 140.0821533203125 187846.953125 141.0660400390625 101898.6328125 141.1023712158203 103365.4921875 143.08177185058594 44170.62890625 144.0658721923828 44165.32421875 147.11305236816406 68713.9609375 150.0550537109375 115571.03125 152.07093811035156 43694.32421875 154.99838256835938 39168.44921875 157.09716796875 186083.6875 157.1085662841797 59567.25 157.80401611328125 40647.4140625 158.09254455566406 852419.75 158.09642028808594 68445.1953125 161.09231567382812 78065.390625 163.8369598388672 42543.43359375 164.08169555664062 37810.73046875 167.0816650390625 153948.078125 167.1179962158203 111173.765625 175.11915588378906 1725010.5 180.0899200439453 38247.11328125 182.12892150878906 97144.78125 185.0923309326172 426017.5 185.1286163330078 291427.4375 186.07620239257812 67301.3671875 186.11268615722656 207989.546875 195.07647705078125 105359.421875 196.060546875 181152.984375 196.07192993164062 236334.53125 208.10842895507812 67413.875 209.10342407226562 60237.1484375 210.12393188476562 178340.171875 212.10305786132812 148027.0 213.08738708496094 317131.71875 218.1505584716797 63637.46484375 227.15048217773438 641873.375 228.1342315673828 149863.984375 237.0982208251953 107098.7890625 238.08242797851562 126757.4140625 245.16110229492188 1228618.875 255.1092071533203 256211.765625 270.1927490234375 188087.515625 270.9422912597656 38091.546875 272.13568115234375 181051.296875 279.9361267089844 41265.1875 283.1293640136719 83311.578125 307.14031982421875 43861.859375 324.1676025390625 64651.4296875 325.15130615234375 115264.3984375 341.19342041015625 218160.703125 342.1776428222656 1144773.625 359.2041320800781 11600659.0 359.22857666015625 300887.28125 360.1881103515625 185017.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDP PEPMASS=359.203766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDP SCANS=763 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9727000000-09b9b164e7aaecdf7eae MS2_EXPLAINED_INTENSITY=0.676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.10305404663086 14129.607421875 53.92202377319336 15499.7138671875 55.054222106933594 16428.6171875 60.05571365356445 316146.34375 68.04959106445312 41800.57421875 69.06993865966797 14841.8984375 70.02881622314453 153624.046875 70.065185546875 2655534.0 71.0492172241211 457704.5 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140.10707092285156 25933.76171875 141.1023712158203 33519.5390625 141.13876342773438 15876.2216796875 142.08642578125 24019.5 142.1227264404297 32072.814453125 143.08151245117188 36225.34375 147.11293029785156 20459.439453125 150.05516052246094 48573.390625 151.0867156982422 36710.859375 152.07066345214844 26807.29296875 153.06582641601562 14183.369140625 156.13839721679688 44636.87890625 157.0721435546875 16105.6650390625 157.09722900390625 51867.43359375 157.1084442138672 44445.94140625 157.14175415039062 46888.25390625 158.09254455566406 432384.1875 159.09591674804688 30832.76953125 161.09202575683594 20545.625 165.20835876464844 12431.623046875 166.1340789794922 21586.91796875 167.08164978027344 61010.86328125 167.11801147460938 46609.125 168.1023712158203 13594.529296875 168.1130828857422 18839.568359375 171.07659912109375 21517.29296875 175.119140625 807836.75 176.1160888671875 29039.958984375 176.12232971191406 72352.6015625 177.08851623535156 167830.765625 180.11331176757812 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24453.55078125 237.09786987304688 25063.62890625 238.0823974609375 40181.703125 238.96728515625 14235.4150390625 245.16107177734375 698094.4375 246.1575927734375 34566.91015625 246.16441345214844 237556.984375 254.1254119873047 19502.822265625 255.10939025878906 89832.984375 264.4621276855469 15771.59375 266.0037841796875 15106.5654296875 270.18304443359375 16535.728515625 270.192626953125 68992.3671875 272.135498046875 54494.640625 283.12921142578125 30233.380859375 283.1513671875 17994.755859375 303.13763427734375 31494.53125 325.15045166015625 42752.76171875 341.1934814453125 89551.8203125 342.1640625 16974.748046875 342.1774597167969 434462.125 342.1884765625 10449.193359375 359.15625 37077.04296875 359.20404052734375 4389504.5 359.2276611328125 61642.73828125 359.24896240234375 1667211.625 360.18792724609375 56493.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDQ PEPMASS=374.203522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27N5O6/c1-2-4-11(21)19-9(5-3-8-18-15(16)17)13(24)20-10(14(25)26)6-7-12(22)23/h9-10H,2-8H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H4,16,17,18)/t9-,10-/m0/s1 INCHIAUX=HUJAPTGZPDIJGD-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDQ SCANS=667 ADDUCT=[M+H]+ EXACTMASS=373.19613 FORMULA=C15H27N5O6 SPLASH=splash10-00di-8927000000-28f3731d57526f134594 MS2_EXPLAINED_INTENSITY=0.6784 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049591064453125 85339.2890625 60.055728912353516 546541.9375 60.28114700317383 33918.7890625 60.917850494384766 34522.01953125 68.04959869384766 80763.5625 70.06520080566406 4836009.0 71.04922485351562 586792.25 71.06219482421875 75463.875 71.0685806274414 316330.1875 72.0525894165039 35337.99609375 72.08084869384766 433199.6875 75.01406860351562 29186.068359375 78.57550811767578 32497.322265625 83.06044006347656 157452.171875 84.04447174072266 2330136.25 84.06367492675781 39923.44921875 84.08086395263672 229694.296875 85.0284652709961 58039.94140625 85.0478286743164 119489.1015625 85.07608032226562 51376.62890625 85.08423614501953 78390.5859375 88.0757827758789 1011619.625 89.07901763916016 53288.296875 93.04474639892578 44737.2890625 94.88127899169922 33184.875 95.06048583984375 826760.5625 97.07614135742188 373220.25 97.09613800048828 32698.041015625 98.0601577758789 159184.046875 99.09176635742188 46591.875 101.07113647460938 47511.48046875 102.05508422851562 1639647.5 110.07142639160156 872961.8125 111.06844329833984 38358.3671875 111.07485961914062 317934.25 112.08708190917969 1357846.875 113.07119750976562 224443.609375 113.0904312133789 75018.1171875 113.54047393798828 31640.162109375 114.05509948730469 41325.79296875 114.10275268554688 277293.5 115.0867691040039 1016264.8125 116.07079315185547 821782.1875 116.09011840820312 46294.8515625 117.07416534423828 39818.22265625 120.08103942871094 223136.046875 121.08435821533203 163897.078125 121.71287536621094 29912.49609375 129.10252380371094 137326.328125 130.0501251220703 248197.703125 130.09767150878906 355230.5 130.53268432617188 36528.484375 133.09738159179688 49956.7890625 139.12319946289062 39938.5703125 140.08209228515625 149608.625 140.10708618164062 127313.3125 141.0661163330078 30695.880859375 141.11058044433594 75111.1328125 142.3148956298828 29996.396484375 147.07669067382812 79213.2890625 148.06057739257812 329169.65625 148.07958984375 30365.44140625 154.06134033203125 106621.84375 156.0769805908203 244833.0 157.08023071289062 108510.1171875 157.1087188720703 50888.046875 158.0926055908203 701577.0 159.0958251953125 51870.52734375 167.11813354492188 97909.2109375 168.10202026367188 152441.4375 169.10546875 136749.9375 172.09707641601562 118738.1328125 175.11436462402344 69973.8515625 175.11915588378906 1278432.375 176.1223907470703 65135.1875 180.11341857910156 45253.2421875 181.0972137451172 48199.171875 181.11669921875 65156.03515625 182.12901306152344 136703.34375 185.128662109375 174405.671875 186.11276245117188 239560.296875 187.1157989501953 43747.37109375 190.9564208984375 33938.1484375 199.10797119140625 71254.28125 200.0919647216797 178137.234375 208.1084747314453 75787.296875 209.09185791015625 30013.353515625 209.1115264892578 102815.2734375 210.12399291992188 253463.21875 227.10340881347656 71682.71875 227.15057373046875 447409.65625 228.13461303710938 212168.046875 228.1540069580078 56973.8984375 231.40745544433594 31699.4609375 242.08033752441406 32908.203125 244.12939453125 44811.5625 245.1610565185547 1138911.0 246.16455078125 156534.90625 252.09825134277344 38798.1484375 262.57757568359375 30216.71875 269.1243896484375 36356.25390625 270.1089782714844 32415.8125 286.13885498046875 31272.888671875 287.13519287109375 114904.359375 312.5203552246094 29324.728515625 356.193359375 101304.078125 356.2120056152344 32733.4765625 357.17694091796875 73890.6328125 357.1969909667969 41355.2890625 374.1917724609375 194509.5 374.2038269042969 8534445.0 374.2226867675781 1166961.625 374.2589416503906 232919.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDR PEPMASS=373.219475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N6O5/c1-2-4-12(23)20-9(5-3-8-19-15(17)18)13(24)21-10(14(25)26)6-7-11(16)22/h9-10H,2-8H2,1H3,(H2,16,22)(H,20,23)(H,21,24)(H,25,26)(H4,17,18,19)/t9-,10-/m0/s1 INCHIAUX=LAEOKUPLJDZKRS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDR SCANS=641 ADDUCT=[M+H]+ EXACTMASS=372.21212 FORMULA=C15H28N6O5 SPLASH=splash10-00di-9727000000-b4c72727cee38bad2811 MS2_EXPLAINED_INTENSITY=0.7132 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.33342361450195 72346.8125 51.795650482177734 67057.5859375 54.660369873046875 67615.46875 55.040401458740234 73823.171875 56.049564361572266 219448.53125 60.05571365356445 1175805.75 60.860782623291016 70938.90625 62.52614212036133 70277.21875 65.97999572753906 72257.4375 66.27706146240234 88239.21875 68.02603912353516 66328.9296875 68.4303207397461 64433.9765625 69.63272094726562 65551.3671875 70.00116729736328 71409.7890625 70.06519317626953 10012601.0 70.06733703613281 98184.4140625 70.06756591796875 65877.4921875 71.0492172241211 1180533.25 72.08084106445312 1016949.625 73.45626831054688 63610.58203125 80.18159484863281 66544.109375 83.06043243408203 1568594.75 84.04444885253906 6279508.0 84.08084106445312 3419971.0 84.08251953125 102381.6640625 85.0284423828125 111607.6484375 85.07610321044922 172350.671875 86.00365447998047 75305.6484375 87.091796875 78698.6328125 87.4161376953125 72487.921875 87.71461486816406 73837.4453125 88.07575225830078 3694151.25 90.72734069824219 76131.6171875 95.05858612060547 128792.2734375 95.06045532226562 1675426.75 97.07612609863281 1024318.625 98.0601806640625 440907.71875 101.07102966308594 969056.0 102.05508422851562 209535.34375 110.07141876220703 425413.8125 111.51178741455078 70442.40625 112.08707427978516 3168875.0 112.08964538574219 148365.53125 112.76229858398438 67530.3828125 113.07115173339844 482078.1875 114.1027603149414 1156049.5 115.08673858642578 2516790.75 116.0707778930664 2287609.25 128.08193969726562 78903.8671875 129.06600952148438 316058.53125 129.1024169921875 1772511.875 130.05001831054688 2321242.25 130.08644104003906 213831.8125 130.0977020263672 1314629.375 133.09718322753906 102262.4296875 137.82107543945312 68345.609375 140.08213806152344 351296.9375 140.10707092285156 115540.6953125 143.0811767578125 71693.6484375 147.0766143798828 1529001.0 154.06121826171875 286554.1875 154.08665466308594 76118.46875 157.10850524902344 197584.078125 158.09255981445312 1746142.0 160.3216552734375 73532.6796875 166.13414001464844 156437.234375 167.11802673339844 302409.90625 171.1129913330078 330488.65625 175.11912536621094 3994379.5 181.09718322753906 177884.859375 181.1334686279297 88143.7890625 182.1289520263672 282509.59375 185.12855529785156 527116.375 186.1126251220703 535600.5625 198.9704132080078 74647.96875 199.10806274414062 872147.3125 206.09268188476562 93791.125 207.1356201171875 77598.828125 208.108154296875 142077.5625 210.1239013671875 311177.71875 224.10333251953125 136591.859375 225.10836791992188 67940.015625 227.10289001464844 107662.125 227.1504669189453 1866848.25 228.1345977783203 596039.75 229.18655395507812 76210.09375 245.16107177734375 4265330.0 252.09811401367188 141934.203125 255.86305236816406 84671.21875 268.1408386230469 172040.640625 269.12451171875 245334.8125 286.15142822265625 186649.34375 328.19781494140625 186387.71875 355.2090148925781 150447.9375 356.1928405761719 436809.0 356.23016357421875 181137.46875 373.2197265625 20682256.0 373.2558288574219 5061216.0 374.2028503417969 78955.4453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDS PEPMASS=302.182312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H23N5O4/c1-2-4-9(18)17-8(5-3-6-15-12(13)14)11(21)16-7-10(19)20/h8H,2-7H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)/t8-/m0/s1 INCHIAUX=RXMXVUZNTBEJSH-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDS SCANS=653 ADDUCT=[M+H]+ EXACTMASS=301.175 FORMULA=C12H23N5O4 SPLASH=splash10-0uk9-9727000000-d1131ee542694ea36d0d MS2_EXPLAINED_INTENSITY=0.6959 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.24324035644531 36309.2578125 51.163543701171875 32255.203125 52.84392547607422 31627.291015625 53.08187484741211 44671.234375 55.02912139892578 53853.93359375 55.054298400878906 102717.484375 57.59051513671875 35264.09765625 60.05571746826172 397326.0 68.04953002929688 86521.65625 70.06520080566406 5628513.0 71.04920196533203 1149896.5 72.08084869384766 619489.6875 75.62164306640625 42039.33984375 76.03938293457031 127396.4140625 76.04190063476562 34481.75390625 82.06512451171875 45452.328125 84.04462432861328 39125.23828125 84.08080291748047 105349.796875 85.03968811035156 42435.4453125 85.0761489868164 89178.265625 88.07575225830078 1720300.375 88.07718658447266 29819.501953125 93.25065612792969 35866.5703125 95.06047058105469 1580351.125 95.0621337890625 25300.09375 97.07612609863281 478737.25 98.06010437011719 236768.25 98.09644317626953 39860.46484375 100.0506820678711 81894.265625 100.07577514648438 133266.609375 102.09147644042969 70367.8203125 102.74063110351562 34500.484375 109.07614135742188 42124.11328125 110.06010437011719 268137.59375 112.08708953857422 2079181.75 113.07113647460938 389177.09375 114.1027603149414 418610.375 115.0867691040039 1564765.25 116.07075500488281 585779.1875 123.28595733642578 36782.46484375 124.11214447021484 41012.0625 127.08662414550781 137211.5 128.07081604003906 224954.484375 129.1023712158203 110988.40625 130.0977020263672 407328.3125 132.50209045410156 34903.6328125 133.09742736816406 41374.8515625 138.75823974609375 35029.6875 140.08201599121094 156808.421875 140.10716247558594 146776.1875 140.11038208007812 40181.3125 142.0319366455078 34105.3671875 152.08218383789062 75519.46875 155.0817413330078 58636.71484375 155.1078643798828 38544.96875 156.065673828125 432200.78125 158.09254455566406 690560.0 167.11798095703125 78365.2109375 169.10858154296875 82377.1796875 172.1082305908203 268303.9375 173.09225463867188 540507.1875 175.11912536621094 582473.875 182.1289825439453 274114.0 185.12881469726562 255933.890625 186.11279296875 168568.0 197.10369873046875 45963.14453125 198.0874786376953 174321.84375 210.12396240234375 987664.0625 214.84776306152344 42031.6875 215.11410522460938 710010.9375 227.15048217773438 790258.0625 228.13449096679688 87688.34375 232.14071655273438 56704.765625 242.15016174316406 49217.4296875 243.13412475585938 368166.53125 245.16107177734375 517873.5625 267.1454162597656 117952.5234375 268.1290588378906 38944.4921875 270.473876953125 35020.65234375 284.1717834472656 109758.1640625 285.1558532714844 221075.578125 302.1445617675781 39523.03125 302.1826171875 11045426.0 302.19451904296875 61711.7109375 302.2060852050781 92292.5078125 303.30670166015625 35374.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDT PEPMASS=382.219567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDT SCANS=14318 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-01q9-5935000000-d1c28852b36a182179c6 MS2_EXPLAINED_INTENSITY=0.6995 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.56322479248047 3029.68115234375 60.05561828613281 8859.1748046875 61.07936477661133 2718.8984375 62.52640914916992 3034.58251953125 63.06248092651367 2694.414306640625 67.5105209350586 2741.985595703125 69.0735855102539 2821.93896484375 70.06513977050781 92471.765625 71.04912567138672 9080.03125 72.08079528808594 14534.21484375 73.45372772216797 3003.43798828125 74.83843994140625 2818.2353515625 74.8429183959961 2717.1767578125 75.93841552734375 2627.671142578125 81.22663879394531 3029.113525390625 83.0604019165039 13163.9609375 87.72096252441406 2577.23095703125 88.07572174072266 14680.6240234375 93.04467010498047 8012.32861328125 95.06038665771484 22589.0 96.89727020263672 2557.479248046875 97.07599639892578 9358.990234375 102.38892364501953 2792.232177734375 105.94104766845703 2648.193359375 110.07135009765625 179068.5625 112.08699035644531 32807.55859375 114.10269165039062 10256.9794921875 115.08670043945312 20187.0859375 116.07063293457031 12235.7197265625 130.09756469726562 10183.01171875 135.64503479003906 2958.592529296875 136.7705841064453 3332.485107421875 156.07676696777344 26017.53515625 158.09239196777344 21556.10546875 160.36439514160156 3007.48486328125 164.92051696777344 6132.630859375 175.11904907226562 30416.494140625 178.83065795898438 2614.156982421875 180.11314392089844 12169.3447265625 185.1284942626953 11494.4130859375 186.11233520507812 13391.8349609375 206.24624633789062 2981.940673828125 208.10818481445312 4769.546875 227.00363159179688 2975.20068359375 227.15042114257812 24058.544921875 227.38841247558594 3496.237548828125 228.1343994140625 11264.013671875 231.1473846435547 2578.1416015625 245.16098022460938 83784.90625 274.31390380859375 2856.98828125 276.8044128417969 3028.834716796875 312.5845947265625 2760.711181640625 365.19281005859375 9174.8935546875 365.7796630859375 2768.29638671875 382.21978759765625 220526.734375 405.1805725097656 2947.580322265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDU PEPMASS=382.219824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDU SCANS=637 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-01q9-4925000000-0b94db1cadbf7b127d79 MS2_EXPLAINED_INTENSITY=0.7485 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.58830642700195 26872.90625 51.1291389465332 26144.42578125 56.81052017211914 25541.19921875 57.370243072509766 25537.90625 60.055702209472656 330788.5625 63.285274505615234 30453.33203125 66.11468505859375 34485.34765625 66.38218688964844 30646.095703125 68.0495376586914 51504.2578125 70.06519317626953 2626210.5 70.2063980102539 27969.685546875 71.0492172241211 268792.6875 72.0808334350586 399548.625 74.71763610839844 32831.78515625 75.35134887695312 29221.806640625 81.04478454589844 59775.30078125 82.0526123046875 43448.21875 83.06043243408203 350146.3125 87.0916976928711 43297.05859375 88.07575225830078 320407.1875 88.55277252197266 29420.7890625 93.04481506347656 223795.421875 95.06045532226562 724979.625 97.07613372802734 269765.0625 98.06019592285156 78022.2578125 98.53457641601562 28234.3046875 101.36465454101562 28261.962890625 104.7356185913086 27922.59375 110.07140350341797 5944320.5 112.08705139160156 837050.0 113.07111358642578 117026.0 114.10270690917969 366446.84375 115.08673095703125 488434.46875 116.07078552246094 500834.03125 118.56632232666016 29093.62890625 123.05548095703125 49577.53515625 129.95123291015625 34929.19921875 130.09767150878906 334119.9375 140.08193969726562 92954.2890625 140.10714721679688 39410.58203125 156.076904296875 807797.6875 157.10853576660156 94443.4375 158.09255981445312 686267.5625 160.34994506835938 32241.71875 166.1338653564453 29854.587890625 167.11819458007812 58485.52734375 175.119140625 897102.25 180.11331176757812 351715.34375 182.12913513183594 38249.35546875 185.1286163330078 150791.34375 186.1127471923828 314060.9375 197.84262084960938 38762.703125 208.1082000732422 221340.765625 210.12420654296875 31801.375 212.14492797851562 26352.93359375 217.1087188720703 43467.73828125 218.5168914794922 30273.55859375 222.77406311035156 26315.8828125 227.1505126953125 649522.9375 228.13450622558594 219010.828125 245.16104125976562 2691754.25 274.42724609375 26846.76953125 276.77325439453125 28810.337890625 316.40130615234375 25737.181640625 318.1695251464844 31121.052734375 322.1875305175781 37797.09375 347.1831359863281 58593.7109375 364.209716796875 127464.5390625 365.1931457519531 389830.34375 382.2200622558594 6887833.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDV PEPMASS=346.197357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 3; isobaric peaks in run: 1) [M+H-2H2O]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDV SCANS=688 ADDUCT=[M+H-2H2O]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-003s-8913000000-0c1db3f10fb2f4b21bc6 MS2_EXPLAINED_INTENSITY=0.764 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.327945709228516 40728.46484375 52.44771194458008 39156.0 56.049560546875 307187.5 56.6416130065918 37344.61328125 58.48257827758789 43398.234375 59.46266555786133 38406.37109375 60.05569839477539 332996.53125 61.460853576660156 35062.09765625 61.485755920410156 33208.32421875 62.625938415527344 32830.15625 63.12078094482422 33597.36328125 67.05436706542969 62812.84765625 68.04949188232422 41074.0625 69.06997680664062 59838.19140625 70.06519317626953 3099682.5 71.04923248291016 713286.6875 71.92033386230469 40846.07421875 72.08084106445312 345744.5625 74.06011199951172 1220977.125 76.92803955078125 36853.23828125 77.75628662109375 39025.875 81.58039855957031 34471.39453125 83.0604476928711 226107.8125 84.0421371459961 49840.7734375 84.0444564819336 3037324.5 84.08084106445312 7344855.5 85.02851867675781 79412.2734375 85.0478286743164 103077.0 85.0648422241211 60418.6640625 85.07791900634766 46657.5546875 85.08418273925781 438380.15625 88.07577514648438 1040547.6875 89.07913208007812 99983.390625 95.06050872802734 391958.84375 97.07617950439453 157462.265625 97.26114654541016 37703.9921875 98.06010437011719 80086.8671875 98.31100463867188 36681.74609375 100.05062103271484 63601.08203125 101.07109832763672 139316.84375 101.10745239257812 98687.1953125 102.05508422851562 1373644.625 102.79666137695312 34667.3203125 102.83137512207031 35843.53125 103.2760009765625 35441.12109375 111.09186553955078 72293.78125 112.0757827758789 169827.546875 112.08709716796875 805241.25 113.07109832763672 136777.578125 114.10272216796875 178648.921875 115.08674621582031 697459.3125 116.0707778930664 533037.4375 120.06561279296875 71514.7734375 120.8119888305664 38699.171875 129.06610107421875 44567.57421875 129.1024169921875 6403751.5 130.050048828125 623052.5 130.08642578125 450698.625 130.09756469726562 229963.5625 130.1058349609375 418988.25 131.0535888671875 70519.1953125 140.08213806152344 100460.5234375 140.1072998046875 36424.34765625 144.1020965576172 136660.140625 147.07656860351562 820322.8125 147.1129913330078 877692.3125 148.0605926513672 172176.359375 148.0799560546875 145273.453125 148.11622619628906 70821.875 154.08641052246094 127568.7421875 154.12274169921875 118800.453125 158.09263610839844 668400.6875 167.11813354492188 55725.109375 171.11306762695312 138323.921875 172.0970001220703 295081.71875 175.119140625 778578.625 181.1338348388672 450097.625 182.129150390625 70853.046875 185.12875366210938 109124.140625 186.1126251220703 251900.203125 191.83187866210938 34537.5859375 199.10791015625 451476.46875 199.14434814453125 1652335.625 200.09173583984375 243199.796875 200.11134338378906 141296.53125 200.14743041992188 171905.21875 210.1240234375 192681.46875 213.13479614257812 67237.3828125 217.155029296875 64617.2265625 227.15052795410156 287077.84375 228.1345672607422 142931.28125 245.1610565185547 1259389.875 259.1404724121094 89370.0234375 269.6211242675781 41031.0703125 274.96563720703125 41821.40625 276.15570068359375 43906.67578125 284.209228515625 39632.63671875 286.1122741699219 34246.390625 286.4644775390625 41754.75390625 287.1604919433594 37596.828125 287.3084716796875 38146.2890625 302.18310546875 51867.42578125 311.1714782714844 88049.40625 317.4806213378906 40139.984375 328.1873474121094 69023.2109375 328.19732666015625 223964.953125 346.18115234375 69287.8984375 346.19720458984375 1463672.25 346.2091064453125 5673036.5 346.2351379394531 178174.921875 346.2533264160156 76872.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDW PEPMASS=358.244931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N5O4/c1-4-7-12(22)20-11(8-6-9-19-16(17)18)14(23)21-13(15(24)25)10(3)5-2/h10-11,13H,4-9H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/t10-,11-,13-/m0/s1 INCHIAUX=XGJMXNGUWOQVFF-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDW SCANS=673 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4r-9637000000-757065714c6c5b0ad521 MS2_EXPLAINED_INTENSITY=0.6935 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.2357063293457 80474.109375 55.071083068847656 65953.9375 60.05569076538086 1059262.5 69.07002258300781 404588.21875 70.065185546875 9359725.0 70.06681823730469 125088.7734375 70.76052856445312 53976.9609375 71.0492172241211 1389430.625 72.08084106445312 1030886.4375 80.28067016601562 57560.19140625 80.7237319946289 72336.1796875 82.0652084350586 93453.8046875 85.07609558105469 140903.171875 86.09648132324219 10197894.0 88.07574462890625 2576676.75 88.99970245361328 63234.08203125 90.39695739746094 60766.8203125 95.05860900878906 107732.7109375 95.0604476928711 1706550.625 97.0760726928711 650817.3125 98.06023406982422 311835.15625 98.50093841552734 77454.6640625 108.0412368774414 64457.46875 108.75782775878906 59446.2265625 110.0713882446289 681924.5625 111.06832122802734 65687.34375 111.07473754882812 225364.453125 112.08706665039062 2976016.5 113.07105255126953 492203.75 114.10270690917969 915334.1875 115.08673858642578 2299228.75 116.07074737548828 1795622.375 119.0628662109375 67103.515625 120.72115325927734 54536.3359375 121.78260803222656 59149.859375 121.92805480957031 63847.140625 125.35984802246094 61247.53125 129.4165802001953 58258.625 130.09765625 990205.6875 132.1020050048828 474971.78125 133.0972137451172 137978.734375 136.1374053955078 59685.21875 140.0819549560547 274839.9375 140.1069793701172 128741.125 142.12283325195312 145071.265625 145.00790405273438 65473.265625 156.11318969726562 150875.0625 156.13845825195312 1261741.75 157.10830688476562 157411.046875 158.09254455566406 2174968.75 159.07655334472656 62298.81640625 164.8643035888672 68107.359375 166.1227264404297 78742.0625 167.1181182861328 224352.390625 175.11911010742188 3538737.25 179.25762939453125 76050.09375 180.1136016845703 81089.8203125 181.11671447753906 167614.90625 182.1288604736328 264935.8125 183.1492156982422 283935.46875 184.13331604003906 579264.125 185.1286163330078 502898.15625 186.1125946044922 870046.125 200.8924102783203 58198.2109375 208.1080780029297 116221.921875 208.14425659179688 113018.296875 209.111328125 91739.796875 210.12388610839844 741820.5625 225.17098999023438 99003.7265625 225.9983367919922 56614.34375 227.15049743652344 935230.1875 228.13455200195312 632128.875 228.1708526611328 123658.953125 229.6204071044922 66734.4453125 244.81439208984375 57864.609375 245.16102600097656 7212175.5 253.1910858154297 92772.34375 254.1501922607422 58810.71875 271.1767578125 501042.8125 279.0719299316406 57091.12109375 288.2034912109375 66674.671875 292.0901184082031 56530.23828125 299.19647216796875 146687.6875 334.1419677734375 62011.80859375 340.23468017578125 104268.6953125 341.2186279296875 104646.4609375 358.24517822265625 25024070.0 358.273681640625 104541.421875 359.20379638671875 105927.1171875 359.24755859375 71826.8203125 368.0531311035156 72945.6640625 376.97064208984375 63999.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDX PEPMASS=373.255717 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDX SCANS=14313 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00di-9516000000-e333306f14971e7796b4 MS2_EXPLAINED_INTENSITY=0.6449 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.10215377807617 2748.891357421875 54.4614143371582 2952.11328125 56.4132194519043 2953.94384765625 56.88652801513672 2847.198486328125 60.055633544921875 13971.99609375 61.040016174316406 3147.841796875 62.7541618347168 2946.061767578125 70.06515502929688 98467.6953125 70.78227233886719 2592.47900390625 70.99238586425781 2937.384521484375 71.04911804199219 8158.03955078125 71.48580932617188 2905.693359375 72.08073425292969 8247.9228515625 77.32176971435547 2610.707275390625 79.03671264648438 2685.47509765625 79.41791534423828 2786.1669921875 80.8464584350586 3080.096435546875 81.89302062988281 2839.594482421875 83.92674255371094 2553.25048828125 84.08079528808594 143342.9375 88.07566833496094 11851.6181640625 95.06037139892578 11021.4033203125 96.58622741699219 2668.536376953125 97.07608795166016 5375.84521484375 100.24116516113281 2785.1826171875 101.72359466552734 2805.164794921875 105.06995391845703 2847.301513671875 110.0714340209961 4900.6943359375 112.08699798583984 13382.0380859375 113.11772155761719 2750.14306640625 114.10250854492188 6660.296875 115.086669921875 10758.328125 116.07066345214844 16049.375 117.8108139038086 3057.682861328125 129.1023406982422 43964.66015625 130.08645629882812 4219.568359375 130.09768676757812 14702.0400390625 141.45994567871094 2792.438720703125 158.09259033203125 13880.2451171875 169.23985290527344 2857.4814453125 172.32460021972656 2636.893310546875 175.11900329589844 41550.13671875 181.13385009765625 2641.150634765625 186.11257934570312 6264.7392578125 193.5770263671875 3432.622802734375 199.14447021484375 3401.7294921875 201.68751525878906 2749.88232421875 227.1499786376953 6153.525390625 245.160888671875 50396.8125 294.27117919921875 3248.764892578125 333.2783203125 2995.067626953125 356.2294921875 7784.97265625 357.3143615722656 3418.77587890625 373.22198486328125 3082.41162109375 373.255859375 220018.609375 373.27783203125 3883.6845703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDY PEPMASS=373.255784 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDY SCANS=636 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00di-9728000000-f5a99de0fd5c1a588d38 MS2_EXPLAINED_INTENSITY=0.6932 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.65052032470703 42100.59375 55.00301742553711 50775.5546875 55.05425262451172 57370.51171875 55.51194381713867 44717.21875 56.008724212646484 44365.0859375 56.04956817626953 141513.53125 60.055694580078125 1236854.5 63.691951751708984 40846.34765625 64.50788116455078 43306.7265625 67.05437469482422 58301.83203125 68.04956817626953 130046.9375 69.03730773925781 40848.46484375 70.04331970214844 44216.5703125 70.065185546875 8141328.0 71.04920959472656 891257.125 72.0808334350586 994011.8125 76.53885650634766 45112.5078125 80.04959106445312 56666.6171875 81.92753601074219 48060.0859375 83.06044006347656 954979.875 84.04444122314453 4271257.0 84.04633331298828 72312.4609375 84.04676055908203 62907.99609375 84.08082580566406 5451099.0 85.02840423583984 60713.98046875 88.07575988769531 2660721.75 95.06046295166016 1234505.125 96.0809097290039 53983.94140625 97.07611083984375 690097.0625 98.06013488769531 379948.8125 99.09185028076172 57731.75 101.07102966308594 600459.4375 101.10750579833984 73593.875 102.05500793457031 134373.84375 110.07140350341797 72729.640625 112.07583618164062 137983.984375 112.08705139160156 2510438.75 113.07109832763672 532761.3125 114.10272216796875 881894.0625 115.08673095703125 2106607.0 116.07075500488281 2034463.125 124.9030990600586 42921.4921875 129.0659637451172 200245.84375 129.10238647460938 2312638.0 130.05003356933594 1497996.0 130.08639526367188 181148.84375 130.09764099121094 1166138.0 133.0972442626953 63015.56640625 139.0866241455078 55358.046875 140.08200073242188 261106.671875 140.1070556640625 97919.5703125 141.06605529785156 95954.8828125 142.122802734375 99811.0703125 144.1625518798828 39226.82421875 147.07652282714844 905557.375 147.1128387451172 67797.640625 154.06124877929688 73818.9375 154.0863494873047 72354.2421875 154.12294006347656 94445.1328125 157.1085662841797 194113.859375 158.092529296875 1496882.625 159.0765380859375 89494.3984375 166.1341094970703 49493.2265625 166.19480895996094 46377.8515625 166.49700927734375 44263.80859375 167.11805725097656 286874.34375 168.10240173339844 66366.109375 171.1129608154297 124651.84375 175.11911010742188 3416386.25 181.09735107421875 77951.5 181.1336669921875 107448.40625 182.12892150878906 213715.0625 185.103515625 62751.015625 185.1286163330078 506211.5625 186.11260986328125 668185.25 199.1078338623047 537768.4375 199.14427185058594 169351.5 210.1240692138672 205920.765625 226.1189422607422 76550.1953125 227.10292053222656 194942.21875 227.15048217773438 1408167.0 228.13450622558594 488049.59375 241.12962341308594 127258.265625 245.14938354492188 62603.4765625 245.16102600097656 4182380.25 252.09829711914062 113543.3984375 269.1247253417969 246043.9375 283.56378173828125 43074.58203125 286.15130615234375 192851.21875 307.1091613769531 45272.6171875 310.1883544921875 50000.19140625 328.19866943359375 97136.0390625 338.1828918457031 50963.4453125 355.20916748046875 124256.5234375 355.24627685546875 107991.828125 356.19317626953125 392015.8125 356.2294921875 412953.84375 373.21966552734375 15156099.0 373.2560119628906 10066222.0 374.20367431640625 155564.125 374.2230224609375 45843.515625 394.6000061035156 45462.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWDZ PEPMASS=376.201384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N5O4S/c1-3-5-12(21)19-10(6-4-8-18-15(16)17)13(22)20-11(14(23)24)7-9-25-2/h10-11H,3-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VWACVCUONGEZFU-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWDZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWDZ SCANS=1022 ADDUCT=[M+H]+ EXACTMASS=375.19403 FORMULA=C15H29N5O4S SPLASH=splash10-00b9-9737000000-7277f13e0b93c20e9b16 MS2_EXPLAINED_INTENSITY=0.713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.795101165771484 8209.4921875 54.68107604980469 8960.619140625 55.0291633605957 13521.40234375 55.05424499511719 12556.5712890625 56.04956817626953 90341.5625 59.463340759277344 11755.8466796875 60.05569839477539 67916.65625 60.88928985595703 8621.076171875 61.01072311401367 69161.15625 61.53965377807617 8632.51953125 62.91880416870117 9335.09765625 64.18765258789062 8591.3203125 65.34718322753906 8759.3447265625 68.04962921142578 19406.962890625 69.9151840209961 10547.0869140625 70.06339263916016 12655.2158203125 70.06517028808594 1550852.375 71.0491943359375 207649.609375 71.29756164550781 9891.5517578125 72.08084106445312 155193.84375 73.08423614501953 11236.5009765625 74.06007385253906 10199.36328125 76.0739517211914 9261.591796875 78.3813705444336 9247.587890625 78.7626724243164 10239.431640625 81.67265319824219 9003.439453125 84.04438018798828 34593.109375 84.0808334350586 94005.71875 84.17987823486328 8792.1806640625 84.23917388916016 10693.1513671875 85.07608795166016 26437.28515625 87.02641296386719 13528.681640625 87.18241882324219 10023.6552734375 88.07573699951172 454380.5 91.6844253540039 10992.69921875 94.02877044677734 9363.263671875 95.0604476928711 348390.8125 97.0743408203125 13339.48828125 97.07611083984375 142455.390625 98.06016540527344 41850.99609375 101.79417419433594 9143.822265625 104.05293273925781 129338.328125 108.08097839355469 11527.6494140625 112.08704376220703 509061.65625 113.0710220336914 89717.671875 114.1026611328125 115543.3359375 115.08673858642578 403037.6875 116.07077026367188 144219.65625 116.38571166992188 9420.1083984375 124.07588195800781 9817.47265625 125.07122802734375 13450.255859375 126.80467987060547 8510.64453125 129.1024169921875 69245.953125 130.09765625 120687.453125 133.03189086914062 72620.265625 136.72280883789062 9430.1630859375 139.1231689453125 15612.3173828125 140.08206176757812 54359.3125 142.12281799316406 15682.7568359375 142.3228302001953 10422.2373046875 150.05845642089844 175160.265625 153.1024932861328 50620.796875 154.08607482910156 8989.6591796875 155.9650421142578 9559.404296875 158.09254455566406 185498.59375 167.11802673339844 45564.08984375 175.1190643310547 127914.7890625 178.05894470214844 19022.6953125 182.12890625 41912.3203125 184.07888793945312 17155.234375 185.12860107421875 87685.3359375 186.112548828125 168407.171875 199.14414978027344 18955.734375 209.13894653320312 8843.9521484375 210.1238250732422 139820.3125 227.15048217773438 244325.109375 228.13438415527344 84898.203125 230.08425903320312 11217.5078125 239.10089111328125 10503.6953125 239.1365966796875 25196.3671875 242.0504150390625 10561.125 245.1610107421875 949407.1875 246.12728881835938 16177.3955078125 272.1067199707031 13080.314453125 279.5536193847656 9872.6728515625 289.13275146484375 47895.23828125 303.1378173828125 22835.259765625 317.15338134765625 21089.0859375 358.1904296875 10032.37109375 359.1752624511719 31645.505859375 364.52020263671875 11241.3896484375 375.66888427734375 8990.3349609375 376.1606140136719 15104.052734375 376.2015686035156 2779077.0 377.2051086425781 11809.3232421875 391.5888671875 9401.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE0 PEPMASS=392.229288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O4/c1-2-7-16(25)23-14(10-6-11-22-19(20)21)17(26)24-15(18(27)28)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=ZIOPIMIMRSHMDY-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE0 SCANS=678 ADDUCT=[M+H]+ EXACTMASS=391.22195 FORMULA=C19H29N5O4 SPLASH=splash10-00dl-5916000000-af6f50b3d9059cbba919 MS2_EXPLAINED_INTENSITY=0.7137 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.93767547607422 32952.03125 54.01810836791992 33460.46484375 55.029151916503906 51352.140625 55.352081298828125 37016.03515625 56.049598693847656 64259.984375 57.63748550415039 30700.52734375 58.27474594116211 29026.73046875 58.58694076538086 35174.91796875 60.055702209472656 753828.75 62.331565856933594 33426.96484375 66.39028930664062 35405.31640625 68.049560546875 69089.046875 69.50753784179688 35278.8828125 70.065185546875 5340141.5 71.04917907714844 620054.1875 72.08084106445312 502954.6875 74.02373504638672 40956.5859375 74.3091049194336 33869.39453125 78.96714782714844 36385.96875 85.07605743408203 81290.546875 87.05536651611328 98127.046875 87.07913970947266 42373.875 88.03935241699219 141248.828125 88.07574462890625 993622.125 89.04265594482422 42306.72265625 91.0543212890625 157966.03125 91.65460968017578 34052.75 92.95304107666016 33071.82421875 93.0699234008789 69713.53125 93.48435974121094 33009.74609375 95.06045532226562 886293.8125 97.07611083984375 460473.5625 98.06009674072266 183283.953125 99.09170532226562 38427.01171875 99.23731994628906 32536.296875 103.05435943603516 189509.453125 104.04095458984375 32952.0 104.05294036865234 52950.64453125 109.65031433105469 34121.62109375 112.0870590209961 1543441.875 112.08958435058594 69432.65625 113.07111358642578 254536.1875 114.10272979736328 387453.6875 115.08673858642578 1164500.625 116.07077026367188 826211.0 118.06529998779297 173080.125 120.08092498779297 7992206.0 120.08557891845703 49186.72265625 120.08647155761719 34033.546875 122.9680404663086 34400.18359375 130.09764099121094 507983.6875 131.04937744140625 53381.984375 133.09735107421875 73296.4296875 139.12283325195312 42048.875 140.08203125 131896.75 140.10720825195312 47724.67578125 141.0660400390625 43118.21875 142.1227569580078 52180.21875 150.05838012695312 128682.46875 151.0618133544922 96154.125 157.1084442138672 45097.84765625 158.09254455566406 1096913.125 158.1008758544922 36097.55859375 158.6773223876953 33559.25390625 166.08642578125 273513.90625 167.1180419921875 66501.2265625 172.6375274658203 41651.81640625 173.89910888671875 36622.07421875 175.1190948486328 1675918.625 182.12905883789062 87936.8671875 185.09201049804688 106337.40625 185.12852478027344 155661.8125 185.65695190429688 33159.08203125 186.11265563964844 421498.71875 190.0975799560547 83872.3125 190.12286376953125 340144.375 200.10714721679688 91187.3203125 210.12380981445312 306884.84375 217.13365173339844 79200.0078125 218.1177978515625 310444.0 227.15042114257812 488611.375 228.13458251953125 204111.3125 245.16104125976562 2049234.875 259.1555480957031 34260.45703125 262.15557861328125 46995.09765625 263.65643310546875 34645.453125 305.161376953125 172600.9375 328.19830322265625 119441.6796875 333.18133544921875 94638.5078125 334.9577941894531 35676.953125 340.5698547363281 38931.73046875 360.5806579589844 35703.49609375 374.2188720703125 146623.0625 375.2035827636719 67216.9375 381.6218566894531 32236.404296875 392.19586181640625 144662.0 392.2294921875 11648761.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE1 PEPMASS=346.208588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N5O5/c1-3-5-10(21)18-9(6-4-7-17-14(15)16)12(22)19-11(8(2)20)13(23)24/h8-9,11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,11+/m1/s1 INCHIAUX=YUKXPQXDHVZWLI-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE1 SCANS=893 ADDUCT=[M+H]+ EXACTMASS=345.20122 FORMULA=C14H27N5O5 SPLASH=splash10-0032-8914000000-770c8be2fe53f84c4f16 MS2_EXPLAINED_INTENSITY=0.7476 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.37514877319336 17255.5859375 55.05447769165039 17930.90234375 56.049560546875 217349.140625 58.06525421142578 22584.984375 60.05570983886719 217352.921875 64.62672424316406 20890.888671875 69.07001495361328 65660.984375 70.06343841552734 19572.0078125 70.06520080566406 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215.1776885986328 20946.837890625 217.1548614501953 39512.71875 220.40097045898438 19210.732421875 227.15057373046875 143165.25 228.1344757080078 67985.21875 241.1298828125 64430.47265625 245.16107177734375 682242.5625 258.1564025878906 214245.953125 259.1400146484375 45251.05078125 261.8229064941406 18766.0 268.1663818359375 20571.037109375 276.15570068359375 37685.53125 280.2551574707031 18035.1171875 284.171630859375 50680.13671875 284.2083740234375 29789.958984375 287.1610107421875 26470.3046875 311.1714172363281 166593.703125 321.2232360839844 22096.619140625 328.1868896484375 77747.09375 328.1982116699219 264980.21875 329.17132568359375 24087.32421875 329.1817626953125 27650.427734375 346.1970520019531 627263.25 346.2087097167969 3490918.75 346.2395935058594 29278.341796875 346.25335693359375 536918.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE2 PEPMASS=328.19809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. 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MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-2-4-16(26)23-14(5-3-10-22-19(20)21)17(27)24-15(18(28)29)11-12-6-8-13(25)9-7-12/h6-9,14-15,25H,2-5,10-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=FUXGTKQWLIIGME-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE3 SCANS=656 ADDUCT=[M+H]+ EXACTMASS=407.21687 FORMULA=C19H29N5O5 SPLASH=splash10-0a4r-4920600000-9bc6e9a9a58810ce6a54 MS2_EXPLAINED_INTENSITY=0.6966 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.77933120727539 35914.1484375 53.4521369934082 38200.01171875 53.841087341308594 41504.546875 60.05572509765625 830565.875 61.591278076171875 38830.890625 62.363739013671875 42886.95703125 63.276241302490234 45791.80859375 66.52783966064453 41401.19140625 68.04954528808594 98553.0546875 70.06346130371094 44534.9453125 70.0636978149414 80092.8125 70.0652084350586 5098835.5 70.06689453125 44858.96484375 71.04920196533203 523704.375 72.08086395263672 513794.1875 73.06362915039062 43956.76953125 85.07608795166016 108569.671875 87.09176635742188 42892.06640625 88.0757827758789 953282.4375 91.0543212890625 876460.3125 95.06049346923828 642162.8125 97.07621002197266 289362.21875 98.0601806640625 110335.96875 103.38697814941406 36394.68359375 109.06490325927734 60060.23828125 110.06002807617188 43905.21875 112.08712005615234 1324226.125 113.03132629394531 38664.19921875 113.07115173339844 189476.125 114.10277557373047 486344.71875 115.0867919921875 1030501.6875 116.07080078125 1087211.125 118.06526947021484 76746.8046875 119.04934692382812 1026002.25 119.66361236572266 53069.6484375 123.04412078857422 128514.9921875 130.09771728515625 572724.1875 136.07586669921875 9018328.0 140.08200073242188 108075.3203125 140.10726928710938 40834.2890625 140.29568481445312 40887.80859375 141.81849670410156 47582.23046875 143.09408569335938 42786.2734375 147.04408264160156 80687.2890625 158.09259033203125 1108930.875 165.05487060546875 261495.734375 166.6586456298828 41752.796875 170.09268188476562 48737.98046875 175.1191864013672 2030133.625 182.08131408691406 185285.703125 182.1289825439453 147035.875 185.12864685058594 190001.859375 186.1126251220703 320240.59375 206.0926513671875 117785.3984375 206.1178436279297 589576.5 210.12380981445312 259252.875 212.7536163330078 39684.12109375 222.54135131835938 41112.3515625 227.150634765625 561336.0625 228.13461303710938 221691.96875 228.14044189453125 41993.078125 233.1283416748047 42804.28515625 234.1128387451172 367633.96875 236.10552978515625 39648.3046875 245.15301513671875 80563.0859375 245.1611328125 1897845.25 258.12353515625 51759.203125 268.0606384277344 41155.81640625 276.1347351074219 42084.171875 278.1497802734375 63391.24609375 282.8020324707031 51105.16015625 309.4925842285156 44163.03515625 318.1363220214844 41084.91796875 321.1563720703125 95511.328125 390.2138671875 171653.890625 391.1978454589844 100049.375 408.2245788574219 14083392.0 411.9446716308594 43181.03125 421.4938659667969 39465.8515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE4 PEPMASS=344.22934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O4/c1-4-6-11(21)19-10(7-5-8-18-15(16)17)13(22)20-12(9(2)3)14(23)24/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=IQQBNAXLHXZBDV-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE4 SCANS=669 ADDUCT=[M+H]+ EXACTMASS=343.22195 FORMULA=C15H29N5O4 SPLASH=splash10-006x-9637000000-e7420c966b0d66eaf54f MS2_EXPLAINED_INTENSITY=0.6809 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.51294708251953 39279.46875 50.565528869628906 42631.96875 50.649723052978516 45131.51171875 51.05359649658203 45683.3828125 52.98788833618164 40163.5234375 54.3426399230957 42437.85546875 55.029144287109375 57158.61328125 55.0543327331543 255297.640625 60.055702209472656 843402.625 68.0495834350586 93329.6015625 69.68769836425781 41865.9765625 70.06520080566406 5858237.0 70.06681823730469 58133.66015625 71.04923248291016 770217.8125 71.068603515625 49452.90625 72.08084869384766 5526447.5 74.02384948730469 43375.88671875 75.3653793334961 37024.78125 79.83268737792969 46526.85546875 84.08086395263672 182827.0625 85.07596588134766 69689.3671875 86.0965576171875 63528.60546875 87.11812591552734 44298.6796875 88.07576751708984 1761350.75 95.05860900878906 66053.7265625 95.06048583984375 956909.3125 97.07615661621094 307655.78125 98.06018829345703 195794.75 100.07589721679688 44833.49609375 107.46825408935547 37117.24609375 112.08708190917969 1765123.75 113.07113647460938 375799.5625 113.53841400146484 48025.7890625 113.66919708251953 43901.34765625 114.10274505615234 505537.375 115.08677673339844 1159333.5 116.07077026367188 971588.4375 118.08638000488281 135835.421875 124.11234283447266 87384.3203125 129.1023712158203 143554.59375 130.09764099121094 582234.3125 133.0973358154297 45992.98046875 138.97323608398438 45319.5390625 140.08203125 121999.671875 140.10714721679688 78055.640625 140.8474578857422 46079.34375 141.06605529785156 49799.95703125 142.0977020263672 61338.40625 142.12277221679688 654536.0 143.614013671875 42292.5859375 144.12315368652344 42853.890625 147.076416015625 53858.76953125 152.10708618164062 118374.7890625 157.1084442138672 61969.4296875 158.0926055908203 1092781.25 158.1173858642578 57115.49609375 167.11785888671875 114360.5859375 169.1336212158203 103758.265625 170.1177520751953 343822.625 175.11915588378906 1750011.875 175.76263427734375 46283.7734375 182.12908935546875 124766.4765625 185.12841796875 253698.921875 186.1126708984375 695249.0 199.31695556640625 39150.7265625 209.76565551757812 49501.0546875 210.12403869628906 491832.78125 211.15525817871094 61055.54296875 214.15533447265625 99135.4921875 215.1390838623047 84571.109375 215.45193481445312 48673.9609375 227.15054321289062 648330.0 227.3872833251953 45685.484375 228.13462829589844 462723.53125 234.15235900878906 40382.4609375 239.17514038085938 56849.51953125 240.134521484375 59539.8203125 245.16110229492188 4007100.5 255.12844848632812 42877.953125 257.1612854003906 172542.40625 260.39111328125 39273.1640625 285.1810302734375 92870.1796875 313.462158203125 50723.51953125 324.29998779296875 40257.359375 326.2187805175781 52914.30078125 327.2033996582031 100045.3984375 344.2296142578125 14902323.0 344.2515563964844 117567.1171875 344.25628662109375 66356.2578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE5 PEPMASS=340.16153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H21N5O5/c1-2-3-12(21)18-9(5-11(15)20)13(22)19-10(14(23)24)4-8-6-16-7-17-8/h6-7,9-10H,2-5H2,1H3,(H2,15,20)(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=YRAUCFVKPALILF-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE5 SCANS=764 ADDUCT=[M+H]+ EXACTMASS=339.15427 FORMULA=C14H21N5O5 SPLASH=splash10-08fr-2911000000-52942831c8e990cfb94b MS2_EXPLAINED_INTENSITY=0.8504 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.63631057739258 11531.0556640625 53.160606384277344 16355.669921875 53.426815032958984 11839.962890625 56.04961395263672 21989.697265625 58.13053512573242 12358.931640625 58.33058166503906 12686.390625 59.091976165771484 11798.9423828125 68.04954528808594 42724.0859375 68.15525817871094 12804.59765625 68.54853057861328 12658.8916015625 68.7670669555664 13161.2998046875 69.0699462890625 27406.154296875 70.02885437011719 82215.75 70.06519317626953 36457.0703125 70.07342529296875 11759.21484375 71.04922485351562 153067.15625 76.62611389160156 13367.66796875 79.8025131225586 15244.0419921875 81.04480743408203 48853.94921875 81.13788604736328 15210.849609375 82.05270385742188 46804.0234375 83.0604476928711 492190.6875 84.06378173828125 53701.73828125 84.08074951171875 13140.931640625 86.09650421142578 387087.96875 87.05537414550781 853731.3125 87.09986114501953 186035.125 88.03937530517578 97006.234375 93.0448226928711 419045.0 94.04820251464844 33631.046875 95.06047821044922 551020.0625 96.0638198852539 45588.83984375 98.02377319335938 24438.13671875 98.09646606445312 20777.58984375 100.03932189941406 15125.603515625 104.39990997314453 12259.62109375 105.74597930908203 11960.55859375 108.05579376220703 35746.14453125 110.0662612915039 35855.88671875 110.06704711914062 18861.140625 110.07132720947266 7031099.0 110.0778579711914 25774.37890625 111.05540466308594 14810.974609375 111.0684814453125 170845.265625 111.07481384277344 698091.8125 111.07740020751953 21901.935546875 112.08716583251953 16417.19921875 115.05033111572266 32515.6953125 119.27548217773438 13174.40234375 121.0399169921875 12961.232421875 122.07144927978516 29516.6953125 129.35154724121094 14829.318359375 134.07118225097656 20357.197265625 136.05068969726562 80310.8125 136.08721923828125 30019.28125 138.0665283203125 13215.546875 139.0868682861328 19110.484375 156.07691955566406 2882735.5 156.13848876953125 30444.947265625 157.07391357421875 53702.0078125 157.0802764892578 378231.84375 157.097412109375 61720.83203125 157.1418914794922 28061.216796875 162.0663604736328 58086.578125 165.07717895507812 35288.5 166.06112670898438 13523.60546875 167.06419372558594 16422.177734375 172.05062866210938 35053.0078125 179.09326171875 18798.990234375 180.11331176757812 798512.375 181.1102294921875 14214.326171875 181.11109924316406 18502.880859375 181.11669921875 207696.09375 181.9873046875 12099.5888671875 185.0922088623047 99192.3984375 185.13682556152344 15317.5703125 190.06129455566406 317564.5 191.09303283691406 44030.0859375 204.98098754882812 13508.4228515625 207.08786010742188 203487.546875 208.10830688476562 1185642.5 209.1055145263672 19490.337890625 209.11151123046875 297005.21875 213.09849548339844 21545.59765625 223.7522430419922 12882.0478515625 225.09814453125 16492.521484375 226.1190185546875 54440.22265625 233.1399688720703 14431.8515625 235.08273315429688 104117.3515625 236.06692504882812 107175.1953125 252.1091766357422 72056.0703125 253.09324645996094 123046.078125 270.1199951171875 81026.765625 270.1646728515625 18758.47265625 277.1300964355469 75018.2734375 278.16162109375 33432.01171875 294.15625 16299.34765625 295.1405334472656 12879.185546875 304.1409606933594 16468.15234375 305.1247863769531 54065.94140625 322.15130615234375 307808.21875 322.1958312988281 36418.55859375 323.13531494140625 609032.75 337.0433044433594 15036.4677734375 340.149658203125 28004.0234375 340.1618957519531 1031050.625 340.18438720703125 40863.88671875 340.206787109375 378354.65625 341.14556884765625 12967.4208984375 346.5185546875 13474.634765625 365.06939697265625 13202.9833984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE6 PEPMASS=340.161588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H21N5O5/c1-2-3-12(21)18-9(5-11(15)20)13(22)19-10(14(23)24)4-8-6-16-7-17-8/h6-7,9-10H,2-5H2,1H3,(H2,15,20)(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=YRAUCFVKPALILF-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE6 SCANS=654 ADDUCT=[M+H]+ EXACTMASS=339.15427 FORMULA=C14H21N5O5 SPLASH=splash10-08fr-2912000000-3827d4eaeedf687e8bf2 MS2_EXPLAINED_INTENSITY=0.8944 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.72796630859375 27148.27734375 54.74475860595703 26864.576171875 56.293155670166016 31538.060546875 57.96787643432617 31146.08203125 59.87135314941406 27057.939453125 62.62923812866211 26886.6328125 70.0288314819336 119396.1328125 71.04918670654297 203526.328125 71.15091705322266 25945.46484375 73.45162963867188 30916.74609375 73.8067626953125 27228.9296875 80.67476654052734 26812.24609375 81.04486846923828 65635.40625 81.6572265625 27526.041015625 82.05265045166016 60223.734375 83.06043243408203 578026.1875 85.81802368164062 31706.80078125 87.05536651611328 1421525.25 88.03937530517578 289868.21875 91.36597442626953 30917.56640625 91.75743865966797 29156.6328125 91.84711456298828 28971.916015625 93.04481506347656 493207.84375 95.06047821044922 734799.6875 96.8811264038086 33282.71484375 98.02375793457031 29247.1484375 103.15298461914062 39144.0625 104.7983627319336 24661.990234375 110.0671157836914 51952.08203125 110.0714111328125 9477814.0 111.05546569824219 61595.69921875 115.05045318603516 51452.87109375 120.05582427978516 50093.23046875 122.07138061523438 54662.21484375 134.07125854492188 43223.5859375 136.0335693359375 26465.4140625 136.0507354736328 195803.5625 156.07691955566406 4053077.25 157.09730529785156 78806.4296875 162.06640625 85937.515625 165.07720947265625 92136.6875 167.0817108154297 38109.90234375 172.05075073242188 93900.6953125 179.0928955078125 59308.68359375 180.11337280273438 1009477.25 185.0922088623047 178511.03125 189.0772705078125 46972.61328125 190.0613555908203 564736.875 200.50680541992188 28124.533203125 207.08775329589844 397794.8125 208.10830688476562 1403071.0 221.12620544433594 56070.0703125 225.09828186035156 65364.6875 226.11874389648438 28936.55859375 235.08291625976562 190408.0 236.06674194335938 215687.8125 252.10935974121094 42245.8671875 253.0938262939453 198312.09375 266.5259704589844 34366.26953125 270.1200866699219 135132.0 277.1297302246094 109242.1640625 278.16180419921875 40703.31640625 281.1009216308594 35142.81640625 304.1408996582031 55858.22265625 305.1246643066406 75113.1328125 322.00537109375 28060.251953125 322.15142822265625 563611.5 323.13531494140625 883890.875 340.1119689941406 61865.86328125 340.14862060546875 113809.0625 340.1618347167969 1852958.5 340.1842346191406 195761.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE7 PEPMASS=331.197708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H26N4O5/c1-2-5-12(20)17-10(8-11(16)19)13(21)18-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=AYVLCETVEAODDH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE7 SCANS=643 ADDUCT=[M+H]+ EXACTMASS=330.19032 FORMULA=C14H26N4O5 SPLASH=splash10-003r-7902000000-45f63df0311bbbc52074 MS2_EXPLAINED_INTENSITY=0.8801 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.95853805541992 45039.77734375 56.04956817626953 178684.53125 58.24897384643555 39920.55859375 60.74423599243164 38543.0703125 62.319602966308594 39244.50390625 63.604949951171875 40339.48828125 67.05435180664062 70275.9453125 69.0699462890625 159235.21875 69.53482055664062 43177.640625 70.02882385253906 459357.84375 70.06517028808594 253508.015625 71.0492172241211 481462.125 71.6623764038086 42542.53125 74.02374267578125 81478.6171875 83.06043243408203 129670.671875 83.97990417480469 43004.3828125 84.04444885253906 722067.625 84.0808334350586 13006795.0 84.08383178710938 36612.47265625 84.08412170410156 41031.73046875 85.0648422241211 95454.8828125 85.83731842041016 44426.50390625 87.05535888671875 3590418.5 88.0394058227539 962210.4375 88.07575988769531 294269.09375 91.26871490478516 45354.01171875 98.9471664428711 37978.66796875 101.07106018066406 192535.609375 101.1074447631836 305380.1875 106.74298858642578 44846.37109375 111.09175109863281 265627.84375 111.70989227294922 43987.08203125 112.07577514648438 349703.5625 115.02567291259766 42332.41015625 115.0503158569336 242902.734375 115.13312530517578 46309.21484375 115.613525390625 50951.171875 128.07078552246094 83985.3515625 129.10240173339844 12927164.0 130.05007934570312 301430.875 130.0837860107422 34828.28125 130.08642578125 1419901.0 133.0609130859375 498706.28125 133.4405517578125 39569.4609375 136.0396728515625 87072.6640625 139.08670043945312 156646.703125 142.31224060058594 39297.3125 147.07656860351562 617717.5625 147.11297607421875 2547142.5 154.12286376953125 223070.78125 157.09732055664062 476083.40625 160.2007293701172 48492.3828125 163.08680725097656 52767.30859375 166.7740020751953 44409.75 167.0817413330078 97114.4140625 171.113037109375 104012.578125 173.3116912841797 48510.40625 179.17018127441406 40225.78515625 180.113037109375 57237.671875 181.13375854492188 773259.5 184.1080780029297 71277.2109375 185.09226989746094 817101.3125 186.07669067382812 58229.82421875 196.31103515625 40365.44140625 198.12380981445312 61708.86328125 198.48036193847656 50849.89453125 199.10794067382812 302029.15625 199.14431762695312 3314822.0 208.10813903808594 114101.734375 209.09231567382812 247590.890625 217.155029296875 113495.4765625 226.11898803710938 422025.6875 226.82229614257812 43101.7265625 240.98220825195312 43867.15625 244.1293182373047 111645.2734375 257.57257080078125 51376.9921875 261.1560363769531 322008.65625 268.1659851074219 46012.1171875 268.2715148925781 45556.08203125 269.1132507324219 97450.0625 278.14959716796875 48209.6328125 295.17645263671875 83996.578125 296.16094970703125 208189.328125 313.18695068359375 209003.8125 314.17144775390625 498231.25 331.172607421875 59236.1171875 331.1766357421875 64445.17578125 331.197998046875 5220388.0 331.2110290527344 74877.4921875 332.1937255859375 62996.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE8 PEPMASS=331.197754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H26N4O5/c1-2-5-12(20)17-10(8-11(16)19)13(21)18-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=AYVLCETVEAODDH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE8 SCANS=793 ADDUCT=[M+H]+ EXACTMASS=330.19032 FORMULA=C14H26N4O5 SPLASH=splash10-003r-8901000000-59075cf4ffe0431353b0 MS2_EXPLAINED_INTENSITY=0.838 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.11671447753906 11900.25 56.00359344482422 12398.2490234375 56.04956817626953 84065.1171875 58.06532669067383 18647.166015625 66.67832946777344 15218.0654296875 66.95973205566406 13290.2294921875 67.05435943603516 32204.572265625 69.06999969482422 132345.640625 70.02880859375 117121.59375 70.06521606445312 90028.953125 70.07335662841797 23983.431640625 71.04925537109375 220982.78125 74.02376556396484 49584.77734375 76.86956787109375 12016.1923828125 78.01753997802734 14539.08984375 78.08665466308594 12259.220703125 83.06046295166016 44090.16015625 84.04285430908203 19014.9609375 84.04447937011719 391565.09375 84.08084869384766 5082327.0 84.08383178710938 24244.01953125 84.08419036865234 17113.98828125 85.06484985351562 19055.615234375 85.0779800415039 26467.87890625 85.084228515625 408139.78125 86.09652709960938 418200.03125 87.05290222167969 17436.595703125 87.0553970336914 1021481.25 87.05725860595703 19604.845703125 87.09990692138672 121837.09375 88.0394287109375 308282.0625 88.07584381103516 107723.734375 89.07910919189453 17573.853515625 94.06526184082031 20170.970703125 98.02379608154297 52762.0234375 101.07112121582031 57481.38671875 101.10748291015625 120871.7421875 102.05511474609375 56546.4296875 110.071533203125 123696.9296875 111.07460021972656 14336.1328125 111.09192657470703 91837.09375 112.07595825195312 134504.59375 115.05036926269531 74386.0703125 115.07786560058594 14473.091796875 120.08087921142578 18826.595703125 128.07081604003906 14190.65234375 129.10244750976562 4430991.5 129.10885620117188 13574.2412109375 129.1102752685547 14165.9697265625 130.05014038085938 133751.65625 130.08648681640625 393605.0 130.0994873046875 50657.2421875 130.10581970214844 411535.375 131.08987426757812 30259.48828125 132.10214233398438 22085.4453125 133.0609130859375 161222.84375 134.3646697998047 11997.0224609375 136.0394744873047 16236.716796875 139.0868377685547 40936.63671875 147.07662963867188 199318.828125 147.113037109375 634439.5 148.0606231689453 24751.875 148.11634826660156 34904.65234375 154.122802734375 59504.15234375 156.0769500732422 47638.09765625 156.1385040283203 48738.40625 157.0973663330078 81181.4921875 157.14186096191406 34405.96875 160.60763549804688 13246.2783203125 163.08641052246094 14594.8994140625 167.0819091796875 21870.603515625 171.11302185058594 19037.744140625 172.09690856933594 17865.111328125 180.11346435546875 26595.078125 181.13380432128906 280253.6875 182.13710021972656 52666.56640625 184.10816955566406 21418.732421875 184.133544921875 43322.171875 185.09231567382812 229872.90625 186.07681274414062 17457.80078125 188.99893188476562 14799.814453125 191.0818328857422 17402.376953125 198.12368774414062 26392.84375 199.0712127685547 15360.1533203125 199.1080780029297 63129.06640625 199.1444091796875 1314660.375 199.15078735351562 20246.490234375 200.09188842773438 34510.37109375 200.14186096191406 24401.798828125 200.1476287841797 207677.484375 204.13461303710938 15151.16015625 208.10848999023438 35887.37890625 209.0923614501953 66810.4609375 213.0874481201172 13800.0673828125 217.1551055908203 63558.9375 218.1584014892578 32843.96875 226.11907958984375 111584.1640625 244.12930297851562 14159.4169921875 261.09100341796875 25235.36328125 261.1559753417969 44256.92578125 269.113525390625 36807.3671875 295.1772155761719 21060.130859375 296.1610412597656 17724.220703125 313.1873779296875 56712.27734375 313.232666015625 17699.03515625 314.17156982421875 145641.5 331.1242370605469 33194.0078125 331.17120361328125 22521.361328125 331.1980895996094 1393540.25 331.2428283691406 315194.4375 332.19354248046875 20954.048828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWE9 PEPMASS=389.182057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N4O5/c1-2-5-17(25)22-14(9-16(20)24)18(26)23-15(19(27)28)8-11-10-21-13-7-4-3-6-12(11)13/h3-4,6-7,10,14-15,21H,2,5,8-9H2,1H3,(H2,20,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=SENGMMXCPVLEAF-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWE9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWE9 SCANS=661 ADDUCT=[M+H]+ EXACTMASS=388.17467 FORMULA=C19H24N4O5 SPLASH=splash10-08g0-1901000000-72ac1dc794302cd22829 MS2_EXPLAINED_INTENSITY=0.908 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.40766906738281 35256.7109375 54.48656463623047 36617.3984375 56.11604690551758 37135.5390625 68.04954528808594 68401.390625 71.04924011230469 166799.921875 75.71219635009766 33952.6640625 81.04487609863281 39185.046875 81.32299041748047 46495.671875 82.05262756347656 99224.265625 83.06046295166016 1041600.6875 89.28093719482422 37882.83203125 89.67311096191406 32810.046875 91.05432891845703 879973.1875 93.0448226928711 736890.75 95.06049346923828 823285.6875 108.08084869384766 41470.609375 110.07140350341797 14829150.0 110.07649993896484 67881.578125 115.70887756347656 35528.16015625 117.27546691894531 39609.890625 118.0654525756836 62317.89453125 119.0493392944336 919745.6875 125.4811782836914 34734.96875 126.48159790039062 33366.328125 129.1026153564453 48777.375 136.0758819580078 5714365.5 138.1048126220703 38304.43359375 156.07693481445312 8216584.5 166.06130981445312 72984.0234375 166.8310546875 42126.640625 179.87686157226562 37251.11328125 180.11338806152344 1529216.5 189.89208984375 35438.13671875 206.1177978515625 446684.53125 208.10189819335938 87217.640625 208.1083526611328 2498343.0 208.11314392089844 25729.2109375 208.11502075195312 61101.3515625 228.11346435546875 127576.765625 234.11253356933594 125578.1875 236.44337463378906 36591.5703125 284.10333251953125 67722.40625 301.1299133300781 111709.734375 314.78973388671875 38644.57421875 319.1405029296875 283484.96875 327.1816101074219 72464.296875 371.171875 301237.875 389.16595458984375 86123.6015625 389.1824035644531 3052712.75 389.19903564453125 73229.203125 412.3768310546875 37786.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEA PEPMASS=355.161224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Glu-His (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H22N4O6/c1-2-3-12(20)18-10(4-5-13(21)22)14(23)19-11(15(24)25)6-9-7-16-8-17-9/h7-8,10-11H,2-6H2,1H3,(H,16,17)(H,18,20)(H,19,23)(H,21,22)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=SXDYQNJQSGAWLN-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEA SCANS=784 ADDUCT=[M+H]+ EXACTMASS=354.15393 FORMULA=C15H22N4O6 SPLASH=splash10-08fr-2911000000-61228946415b61c16dc7 MS2_EXPLAINED_INTENSITY=0.8073 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.96154022216797 12825.6259765625 56.0495491027832 102878.3046875 59.25092315673828 13867.455078125 68.04961395263672 17375.36328125 70.06517028808594 34774.33984375 71.04924011230469 96460.046875 77.40557861328125 11932.884765625 77.95266723632812 14533.7626953125 80.78162384033203 13074.546875 81.04479217529297 55577.01171875 82.05274963378906 28225.013671875 83.06047821044922 686576.375 84.04448699951172 1290389.5 84.06377410888672 58608.09375 84.08086395263672 562328.5625 85.02848052978516 39497.9609375 85.04784393310547 122110.015625 85.07797241210938 19717.10546875 85.08422088623047 211180.171875 88.07577514648438 173323.546875 89.07918548583984 65223.84765625 93.04486083984375 388159.84375 94.04810333251953 49039.26953125 95.06051635742188 440142.28125 96.06379699707031 31732.185546875 101.07099151611328 37312.05078125 101.25236511230469 14891.9580078125 102.05510711669922 848198.75 108.5602035522461 14974.6220703125 110.07135009765625 7858742.0 110.07638549804688 30067.373046875 110.10153198242188 21852.376953125 110.24555969238281 13214.8681640625 111.05545806884766 54485.87109375 111.06848907470703 220110.578125 111.07483673095703 1060415.375 111.07740020751953 25770.583984375 112.08728790283203 20454.49609375 118.86769104003906 13946.4619140625 120.02982330322266 14325.1240234375 121.03974914550781 16271.1298828125 125.86540222167969 15923.6826171875 127.253173828125 13663.7265625 129.06602478027344 19925.623046875 129.10247802734375 263848.90625 130.0500946044922 35789.734375 130.09934997558594 14922.0859375 130.1057891845703 121915.6796875 131.05343627929688 23035.5625 138.0665740966797 20067.1484375 146.28094482421875 13423.3828125 148.087158203125 15965.67578125 156.0769500732422 3736792.75 157.0743408203125 111345.546875 157.08030700683594 728592.5 157.08651733398438 17730.25 162.10263061523438 19912.30859375 166.0610809326172 20390.609375 172.0970916748047 50804.85546875 172.11648559570312 18156.412109375 172.27027893066406 13284.3720703125 174.82586669921875 13705.44140625 175.98487854003906 14375.263671875 176.08213806152344 109472.78125 180.11338806152344 1132844.0 181.1118927001953 23324.927734375 181.11663818359375 172387.265625 194.09230041503906 26757.251953125 199.10794067382812 63165.296875 200.092041015625 99511.59375 200.11122131347656 53604.68359375 200.1479949951172 21627.212890625 204.0770721435547 26140.0234375 208.10833740234375 1544630.75 209.10569763183594 30315.451171875 209.11163330078125 337927.8125 221.1038360595703 79963.1640625 222.1071319580078 21221.662109375 226.11886596679688 36469.3515625 232.1276397705078 43840.86328125 249.09837341308594 49284.15625 267.109130859375 81448.328125 285.119384765625 108768.34375 293.1607360839844 22565.537109375 294.61981201171875 22163.01953125 325.78314208984375 14042.35546875 337.1512451171875 219129.046875 337.1707763671875 33958.01171875 337.20709228515625 43325.28515625 338.1546325683594 34111.60546875 355.16168212890625 1318392.125 355.1812744140625 192659.296875 355.2178039550781 434458.96875 366.3891296386719 14253.8076171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEB PEPMASS=354.177216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H23N5O5/c1-2-3-13(22)19-10(4-5-12(16)21)14(23)20-11(15(24)25)6-9-7-17-8-18-9/h7-8,10-11H,2-6H2,1H3,(H2,16,21)(H,17,18)(H,19,22)(H,20,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=QDGPWAODYCKGFM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEB SCANS=648 ADDUCT=[M+H]+ EXACTMASS=353.16992 FORMULA=C15H23N5O5 SPLASH=splash10-08gi-3911000000-e51583944cbfd0c0116d MS2_EXPLAINED_INTENSITY=0.9176 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.595069885253906 55977.8125 52.61061477661133 62506.9765625 54.18817901611328 70139.5234375 56.04954528808594 221381.9375 60.616825103759766 52589.67578125 60.71400451660156 51916.4296875 61.98954772949219 54406.140625 66.22350311279297 66282.3125 68.04957580566406 120620.8515625 70.06513977050781 83436.1484375 70.25086975097656 54988.16796875 71.04916381835938 298927.375 77.17371368408203 54876.98828125 79.49153900146484 53616.609375 80.7043228149414 58151.75 81.04472351074219 119470.0859375 82.05269622802734 125283.359375 83.05883026123047 98979.328125 83.06043243408203 3101771.75 84.04444122314453 5917854.5 84.08082580566406 2343559.25 85.0283203125 138975.421875 88.07574462890625 2753727.5 93.04480743408203 1088231.75 93.74221801757812 59329.625 95.06044006347656 1339393.25 101.071044921875 623910.4375 101.1075668334961 53418.265625 102.05506134033203 98756.4453125 102.55271911621094 53080.60546875 110.06664276123047 86923.796875 110.07134246826172 24331592.0 110.07623291015625 85614.125 111.09143829345703 60315.953125 116.97779846191406 57074.7265625 118.99071502685547 60196.890625 129.06610107421875 285655.40625 129.10240173339844 1254263.25 130.05007934570312 544948.625 130.08668518066406 70184.8984375 138.06600952148438 84868.8125 138.33975219726562 51808.89453125 143.3450164794922 56293.453125 146.97659301757812 59307.5546875 147.07647705078125 228823.75 148.6404571533203 59708.171875 151.55612182617188 57190.4375 152.592529296875 52479.8984375 154.08642578125 147338.296875 156.07687377929688 14169684.0 164.11798095703125 67362.765625 169.9228515625 56845.8515625 171.11294555664062 401594.6875 176.08212280273438 286275.15625 180.11328125 3414454.25 199.10787963867188 1093453.625 199.14422607421875 61993.94140625 208.10824584960938 5454734.5 208.11314392089844 58430.859375 208.11500549316406 87680.5 220.1195526123047 156544.078125 221.10340881347656 390878.25 226.1190643310547 129819.4921875 229.86941528320312 55343.9765625 231.12428283691406 231891.6875 248.11407470703125 61008.1796875 249.09815979003906 270040.625 266.12530517578125 91068.4375 267.109130859375 194998.4375 284.13494873046875 112166.0390625 336.16680908203125 371088.09375 336.203369140625 167974.53125 337.1510009765625 380284.90625 354.1270446777344 63186.2578125 354.165283203125 102610.578125 354.17730712890625 3064546.5 354.21380615234375 1507357.375 361.6160888671875 55432.86328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEC PEPMASS=345.213348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H28N4O5/c1-2-5-13(21)18-10(7-8-12(17)20)14(22)19-11(15(23)24)6-3-4-9-16/h10-11H,2-9,16H2,1H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=FWLCSKZMWDTNIN-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEC SCANS=638 ADDUCT=[M+H]+ EXACTMASS=344.20597 FORMULA=C15H28N4O5 SPLASH=splash10-003s-7901000000-3ae4d65a86d827a238e7 MS2_EXPLAINED_INTENSITY=0.8864 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.1336555480957 46524.98828125 56.04956817626953 467533.125 57.593231201171875 48571.96484375 61.627342224121094 62944.62890625 65.56072235107422 56772.72265625 66.97935485839844 58288.35546875 67.0542984008789 214530.84375 67.9092788696289 51032.14453125 69.06997680664062 418597.28125 70.06520080566406 679332.0625 70.08091735839844 50642.74609375 71.0491714477539 556537.4375 75.84220886230469 49969.68359375 75.93598937988281 52595.69140625 78.09313201904297 51056.9921875 80.80033874511719 53884.37890625 83.05880737304688 107117.203125 83.06043243408203 2795673.5 83.45575714111328 46577.984375 84.0411605834961 56346.49609375 84.04151916503906 69440.0546875 84.04442596435547 11160065.0 84.07740783691406 77827.1953125 84.08078002929688 26570048.0 84.08382415771484 57919.5703125 84.0850601196289 62002.8359375 85.0284652709961 169466.625 85.0648422241211 87593.5390625 87.66090393066406 46938.5546875 88.07575225830078 4848336.0 88.07826232910156 67203.75 91.81742095947266 52162.94140625 95.04924011230469 91602.90625 100.03463745117188 48840.7734375 101.071044921875 1320086.125 101.10743713378906 574946.625 102.05508422851562 483261.15625 102.09162139892578 49922.26171875 108.20829772949219 53650.97265625 110.07130432128906 77237.609375 111.09183502197266 480580.25 112.07585144042969 904224.9375 115.93812561035156 53160.41796875 122.30632781982422 49539.07421875 123.72978973388672 55303.32421875 126.09152221679688 92816.7109375 129.0660400390625 476910.5625 129.09608459472656 110415.6484375 129.1023712158203 21558520.0 129.1087646484375 68061.703125 130.05003356933594 5094375.5 130.08644104003906 2916455.25 130.4707489013672 49283.32421875 130.99929809570312 47870.38671875 139.08665466308594 80049.6015625 144.8760223388672 52509.71875 147.07655334472656 7946903.0 147.1129608154297 5535858.5 154.0865020751953 143416.953125 154.12286376953125 259040.5625 157.09727478027344 64879.05078125 157.490234375 51105.51953125 167.11807250976562 78872.8046875 171.11294555664062 720766.0 171.14939880371094 71452.6171875 179.90650939941406 52558.40234375 181.12901306152344 93770.3125 181.13372802734375 1276310.625 188.2366180419922 56616.39453125 188.9568328857422 53296.18359375 189.55886840820312 54446.51171875 195.11312866210938 274072.46875 198.79678344726562 65358.34765625 199.10791015625 3068437.0 199.14430236816406 5314039.5 199.15066528320312 76059.4140625 203.16482543945312 55365.90234375 205.09707641601562 76589.3359375 212.13943481445312 74163.5859375 213.12342834472656 62813.3984375 217.15478515625 189889.9375 222.12371826171875 91890.0625 228.52993774414062 57407.64453125 236.59649658203125 52474.01953125 239.1507568359375 140803.15625 240.1341552734375 159225.296875 243.1363983154297 48721.4609375 257.16107177734375 217240.078125 258.1448059082031 292625.40625 275.17181396484375 91120.328125 275.2079162597656 98104.3515625 288.49951171875 53660.4296875 309.19293212890625 70907.625 310.176025390625 118524.03125 327.20330810546875 301968.46875 327.2387390136719 149081.59375 327.5545654296875 57590.23046875 328.1868896484375 595147.0 345.1893615722656 158109.484375 345.2135314941406 7991041.5 345.2354431152344 128698.265625 345.2498779296875 3020453.25 346.19744873046875 114073.8828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWED PEPMASS=283.140126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H18N4O4/c1-2-3-10(17)14-6-11(18)16-9(12(19)20)4-8-5-13-7-15-8/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20)/t9-/m0/s1 INCHIAUX=JEAVABIHBOMCCE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWED USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWED SCANS=694 ADDUCT=[M+H]+ EXACTMASS=282.13281 FORMULA=C12H18N4O4 SPLASH=splash10-03di-1920000000-9d5e8f949b160d2e81de MS2_EXPLAINED_INTENSITY=0.8949 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.77165985107422 18832.8046875 55.32159423828125 18738.58984375 57.35943603515625 19128.78125 58.71520233154297 16864.505859375 59.2975959777832 17275.916015625 62.22102737426758 19490.96875 64.62389373779297 17450.447265625 70.065185546875 34810.375 71.04920959472656 183441.03125 73.07207489013672 17967.48828125 73.13592529296875 16854.533203125 74.60798645019531 16595.205078125 75.40126037597656 17646.021484375 79.23157501220703 15564.236328125 81.0447769165039 53870.04296875 82.0525894165039 30804.255859375 83.06044006347656 526434.75 84.04439544677734 20684.20703125 84.0807113647461 19777.107421875 92.50993347167969 16584.533203125 93.0447998046875 374263.71875 95.06046295166016 337168.625 100.0758056640625 51793.16015625 110.06632995605469 29992.4765625 110.07135772705078 7330242.5 110.07620239257812 24025.240234375 111.0554428100586 45450.875 112.08712005615234 34800.76171875 122.07145690917969 206602.109375 126.79608154296875 17775.095703125 126.79915618896484 19531.5859375 128.07077026367188 153649.515625 138.0662841796875 38193.14453125 150.06634521484375 40854.41015625 156.076904296875 1815794.5 156.08126831054688 30847.0859375 167.0929412841797 105291.9921875 175.05307006835938 16077.2509765625 178.0614776611328 52654.1796875 180.11331176757812 1417737.625 180.12063598632812 25684.93359375 190.6103057861328 16873.705078125 195.0878143310547 118552.453125 208.10826110839844 1537576.25 208.11492919921875 29007.71875 213.0879364013672 41910.71875 213.0984344482422 372053.21875 213.1043701171875 33204.10546875 251.6600341796875 18073.541015625 265.1297912597656 295266.625 283.1321716308594 19205.763671875 283.140380859375 1376832.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEE PEPMASS=363.177511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H22N6O4/c1-2-3-14(23)21-12(4-10-6-17-8-19-10)15(24)22-13(16(25)26)5-11-7-18-9-20-11/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=OSYXJTIGZVZIIG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEE SCANS=14308 ADDUCT=[M+H]+ EXACTMASS=362.17025 FORMULA=C16H22N6O4 SPLASH=splash10-03di-2910000000-d3edd77aef1f2027c284 MS2_EXPLAINED_INTENSITY=0.8042 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.23695755004883 2437.66845703125 54.01325988769531 2446.638427734375 56.555442810058594 2744.984619140625 57.06987762451172 13674.7900390625 57.137882232666016 2817.43212890625 60.56013107299805 3161.380859375 61.01749801635742 2366.164794921875 63.92730712890625 2708.47216796875 67.41790008544922 2516.986328125 67.70911407470703 2920.079345703125 70.7771224975586 2960.19921875 71.39514923095703 2560.82666015625 73.10353088378906 2773.0126953125 74.30612182617188 2655.525634765625 77.24393463134766 2684.2294921875 77.46932220458984 2856.992431640625 79.24849700927734 2998.773681640625 81.50472259521484 2553.548583984375 83.06037902832031 21955.30859375 83.49794006347656 2858.921630859375 85.2162094116211 2627.13037109375 90.97659301757812 21292.404296875 93.0447769165039 11618.9150390625 95.0604248046875 21906.1484375 110.06792449951172 3514.29248046875 110.07136535644531 317539.9375 124.35194396972656 3108.146728515625 149.02328491210938 12797.7099609375 156.0768585205078 105668.6015625 158.9641876220703 10346.0791015625 180.11328125 30183.96484375 208.10826110839844 50545.58203125 226.11883544921875 7364.7919921875 226.9517059326172 7669.55908203125 236.23605346679688 2648.8251953125 245.4615936279297 2534.035888671875 254.1194610595703 2804.90283203125 275.1248779296875 3274.0712890625 280.77545166015625 3359.95849609375 289.12225341796875 4178.41357421875 294.87884521484375 3718.37939453125 309.37615966796875 2766.790283203125 319.74224853515625 2740.36083984375 345.1668701171875 10143.216796875 348.3759765625 2872.03662109375 363.177490234375 31208.978515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEF PEPMASS=363.17762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H22N6O4/c1-2-3-14(23)21-12(4-10-6-17-8-19-10)15(24)22-13(16(25)26)5-11-7-18-9-20-11/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=OSYXJTIGZVZIIG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEF SCANS=1192 ADDUCT=[M+H]+ EXACTMASS=362.17025 FORMULA=C16H22N6O4 SPLASH=splash10-08fr-1910000000-8197febcc9a91ef99c3b MS2_EXPLAINED_INTENSITY=0.9187 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.3198127746582 17001.84375 51.17134475708008 19745.380859375 51.81939697265625 14748.0380859375 56.04957962036133 34957.5546875 60.04446029663086 48780.65625 60.42438507080078 14826.11328125 61.01079559326172 31408.119140625 63.15285110473633 16031.7275390625 66.03268432617188 16404.1015625 68.04962921142578 25974.802734375 68.86151885986328 15209.7314453125 70.065185546875 16722.525390625 70.9978256225586 16326.767578125 71.04920959472656 92642.9921875 81.04480743408203 68262.5078125 82.05256652832031 41008.3671875 83.0604476928711 641818.9375 84.08079528808594 39052.8828125 87.4764404296875 15274.1640625 91.86550903320312 18467.88671875 93.04299926757812 26396.71875 93.0447998046875 453258.21875 95.0586166381836 24237.779296875 95.06046295166016 523688.59375 96.08067321777344 15272.986328125 97.07603454589844 21392.6328125 104.0528793334961 22261.91796875 106.5510025024414 17669.005859375 108.874267578125 14050.3359375 110.06669616699219 23668.994140625 110.07129669189453 9580251.0 110.07640838623047 39865.8046875 111.05549621582031 35474.16796875 111.07481384277344 44603.7109375 112.0757064819336 40916.88671875 112.08700561523438 21925.943359375 114.45851135253906 17681.431640625 115.41992950439453 15572.9453125 120.05584716796875 19481.4140625 121.47113800048828 14855.1142578125 123.05540466308594 23810.1171875 127.08712768554688 19082.431640625 130.65345764160156 17197.3828125 133.03192138671875 33714.34765625 134.71046447753906 17364.38671875 134.81448364257812 15851.916015625 138.85289001464844 17393.6328125 145.06309509277344 16375.896484375 150.05845642089844 39465.703125 156.076904296875 3978053.0 162.10255432128906 25651.384765625 164.4454803466797 18100.95703125 171.6911163330078 18928.671875 178.34512329101562 15429.7001953125 180.11331176757812 1173009.0 195.11288452148438 28209.173828125 200.21627807617188 15423.927734375 202.1087646484375 30190.322265625 207.12452697753906 16739.6015625 208.10826110839844 1591215.75 209.71560668945312 15875.158203125 212.42274475097656 17851.728515625 213.15208435058594 16905.158203125 226.1188201904297 197998.109375 248.66551208496094 20031.552734375 258.0989685058594 34604.7421875 261.9720153808594 16869.77734375 275.12542724609375 90419.8046875 289.1219787597656 182341.4375 293.1358947753906 26684.740234375 301.177490234375 77998.8515625 327.24420166015625 16511.763671875 345.1673278808594 411508.625 345.1803283691406 25711.615234375 361.4903259277344 16699.31640625 363.1778869628906 944357.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEG PEPMASS=339.202693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N4O4/c1-4-6-13(21)19-12(7-11-8-17-9-18-11)15(22)20-14(16(23)24)10(3)5-2/h8-10,12,14H,4-7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,12-,14-/m0/s1 INCHIAUX=FICPYWSRIPXMLT-JKOKRWQUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEG SCANS=701 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-08fr-2911000000-cc6797d2c45437642315 MS2_EXPLAINED_INTENSITY=0.9031 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.21479797363281 72624.609375 54.16140365600586 63206.5078125 55.481689453125 67672.828125 56.04970169067383 71093.5 61.71409606933594 64711.81640625 65.17219543457031 62902.5625 65.26304626464844 61333.7578125 69.06993865966797 294816.125 71.04922485351562 348465.8125 71.61245727539062 59304.2265625 76.1570816040039 62082.390625 80.2401123046875 80706.0 81.0447769165039 106328.890625 82.05270385742188 139017.765625 83.06044006347656 1745277.875 84.07978820800781 63626.91015625 86.09648895263672 8278624.5 93.04481506347656 1239954.375 95.06045532226562 1622415.75 104.3624496459961 65364.6328125 110.06651306152344 107440.5859375 110.07135009765625 30103808.0 110.07567596435547 123271.7265625 110.07627868652344 50097.703125 111.05550384521484 84058.9296875 114.6419448852539 67682.34375 118.58692169189453 67177.8046875 124.34150695800781 71752.3203125 124.64527130126953 69141.96875 131.53968811035156 58371.43359375 136.0757598876953 89481.6875 156.076904296875 13806474.0 156.1384735107422 579033.9375 162.10272216796875 84532.5390625 164.1181640625 65289.6171875 178.1339874267578 224590.96875 180.1133270263672 4723463.5 184.13319396972656 183836.453125 194.9993896484375 66061.4609375 205.12704467773438 69322.6796875 208.1082763671875 6825675.0 208.11489868164062 138521.453125 217.06117248535156 73133.3828125 223.15562438964844 208916.34375 226.1186981201172 228052.578125 244.06057739257812 66367.8203125 251.15045166015625 213091.65625 252.40481567382812 69334.4140625 254.42172241210938 64353.08203125 269.16131591796875 457645.09375 293.3795166015625 63738.91015625 294.14605712890625 61027.7109375 294.9419860839844 92107.7890625 321.1923522949219 695349.1875 326.3783874511719 61186.015625 339.1894836425781 130032.8359375 339.2030029296875 5852510.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEH PEPMASS=354.213661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEH SCANS=886 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-2911000000-3f02cf152a2d51e403a6 MS2_EXPLAINED_INTENSITY=0.9095 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 165164.359375 57.10701370239258 37150.12109375 58.62206268310547 35978.5859375 66.2560043334961 32603.8828125 68.04959106445312 57921.828125 69.07007598876953 39772.72265625 70.06522369384766 145787.015625 70.94849395751953 33610.7421875 71.04925537109375 126618.359375 76.7551498413086 35045.76953125 82.05265808105469 92484.25 83.06046295166016 1574832.125 84.04447174072266 1804760.625 84.08085632324219 5276029.5 85.02850341796875 45760.0 88.0758056640625 736709.4375 88.40316009521484 32039.662109375 89.90855407714844 33150.6796875 93.04484558105469 867541.625 95.05892181396484 34898.7890625 95.06047821044922 1112724.0 96.08078002929688 36398.59765625 96.49861907958984 36835.40625 96.68187713623047 32252.1328125 96.78722381591797 33722.63671875 101.0710220336914 158569.109375 101.1075210571289 100486.5703125 103.7350845336914 37772.58203125 105.1097412109375 33567.21484375 106.17713928222656 33245.4296875 106.54715728759766 31349.38671875 109.661376953125 30809.61328125 110.06492614746094 47948.14453125 110.06668090820312 55875.57421875 110.07135009765625 18409668.0 110.0765151977539 57250.20703125 111.05545806884766 83670.8984375 111.09181213378906 79886.4765625 112.07593536376953 193791.796875 112.08692932128906 36356.859375 121.03992462158203 46409.31640625 129.06613159179688 85532.4375 129.10244750976562 2921834.0 129.1050567626953 24632.255859375 130.05010986328125 212791.328125 130.08657836914062 92234.9375 134.96804809570312 36540.73046875 135.62677001953125 30884.634765625 135.8474578857422 30853.3984375 138.0662384033203 33080.55859375 147.07666015625 104543.4765625 147.11294555664062 101292.859375 148.08709716796875 50098.55859375 156.07691955566406 12306580.0 156.0854034423828 83676.78125 164.1181182861328 56882.640625 171.11312866210938 96720.9296875 176.08184814453125 94314.890625 176.11854553222656 164148.703125 178.9302520751953 39175.00390625 180.11337280273438 1735789.5 181.1337127685547 118610.734375 199.1079864501953 393949.75 199.14453125 280543.53125 205.8429412841797 40517.13671875 208.1083221435547 3137701.25 217.1549530029297 43556.0703125 220.11936950683594 52067.8125 221.1034698486328 75434.9921875 226.1190185546875 222343.4375 231.12428283691406 536114.4375 249.09837341308594 121345.421875 266.1617736816406 59395.77734375 267.10906982421875 78576.609375 284.1358642578125 73066.9375 284.1719970703125 87201.890625 297.6887512207031 34344.3828125 309.7690124511719 32689.923828125 318.19268798828125 138715.875 336.166748046875 145964.859375 336.2036437988281 374937.0625 337.1511535644531 108140.5703125 354.1777038574219 949699.875 354.1993713378906 76835.4609375 354.2139892578125 3301068.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEI PEPMASS=354.213456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEI SCANS=14317 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-3901000000-2916a6c22fa896036c67 MS2_EXPLAINED_INTENSITY=0.8711 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.411827087402344 2965.243896484375 52.94187927246094 2454.48095703125 53.90129089355469 2993.9833984375 56.049556732177734 5376.1181640625 57.311771392822266 2907.66064453125 57.7219352722168 3389.433349609375 60.72924041748047 2583.564453125 64.09244537353516 2964.921142578125 67.25603485107422 2681.155517578125 70.06520080566406 4951.3154296875 70.10572814941406 3346.01904296875 79.23658752441406 2813.8134765625 80.24776458740234 2847.53125 81.04484558105469 2624.274169921875 83.06037902832031 31561.23046875 83.71064758300781 2910.0849609375 84.0790786743164 4251.703125 84.0807876586914 156441.15625 84.41251373291016 2604.296630859375 84.44566345214844 3004.279052734375 92.80172729492188 2963.8583984375 93.04479217529297 22848.666015625 95.06039428710938 24251.939453125 101.10745239257812 3383.660888671875 103.07526397705078 3651.362548828125 106.55171966552734 2699.335693359375 110.07135772705078 385991.09375 111.05553436279297 3749.169921875 112.07575225830078 3016.58837890625 113.62393188476562 2873.17578125 124.58966827392578 2822.097900390625 129.1023406982422 80006.265625 134.25502014160156 2959.2470703125 140.5607452392578 2529.642578125 143.53271484375 2869.78955078125 156.0768280029297 279183.4375 180.1133270263672 19807.169921875 181.13380432128906 3103.338623046875 182.07278442382812 2795.613525390625 199.1443634033203 10535.2197265625 208.10818481445312 42238.2421875 208.1139678955078 4122.38720703125 214.30955505371094 3006.9072265625 231.1240234375 15012.5751953125 238.9358673095703 3651.49267578125 244.93223571777344 3118.200439453125 318.1925048828125 5469.33056640625 332.1557922363281 3331.40087890625 336.20343017578125 10640.0009765625 354.2135314941406 88345.1796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEJ PEPMASS=357.159186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H24N4O4S/c1-3-4-13(20)18-12(7-10-8-16-9-17-10)14(21)19-11(15(22)23)5-6-24-2/h8-9,11-12H,3-7H2,1-2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QYIHCAZDIOCYNF-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEJ SCANS=1123 ADDUCT=[M+H]+ EXACTMASS=356.15183 FORMULA=C15H24N4O4S SPLASH=splash10-03di-1920000000-f3af128766294ac9de2c MS2_EXPLAINED_INTENSITY=0.9324 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.946895599365234 7705.09375 52.167327880859375 7203.7919921875 55.43920135498047 7383.10009765625 56.0495491027832 25271.71875 61.01071548461914 7456.279296875 61.711692810058594 6850.05029296875 63.5634765625 7703.10205078125 66.01520538330078 7911.50830078125 68.04957580566406 24648.75 70.06514739990234 7020.7509765625 70.21446990966797 8787.37890625 71.04917907714844 53312.171875 74.30811309814453 7411.51611328125 76.83922576904297 7867.62744140625 81.0447998046875 50619.6328125 81.58926391601562 8788.5927734375 82.05278778076172 16506.849609375 82.16336059570312 7549.55517578125 83.06046295166016 438411.4375 84.08084106445312 20502.740234375 93.0448226928711 376698.875 95.06047821044922 256842.796875 95.45986938476562 7578.470703125 100.96940612792969 7884.77392578125 105.56476593017578 6653.6494140625 105.56787872314453 8171.458984375 110.0647964477539 14320.83984375 110.07123565673828 6636648.5 110.07759857177734 11783.2138671875 110.10081481933594 9439.9287109375 110.10313415527344 8264.5107421875 111.055419921875 23254.59765625 111.0748291015625 36148.16796875 120.9567642211914 8513.244140625 121.03986358642578 17127.67578125 133.03179931640625 10152.0400390625 137.84869384765625 6764.33154296875 138.06642150878906 12109.560546875 142.18699645996094 7119.52392578125 148.08709716796875 39466.96484375 156.0769805908203 73848.109375 157.08029174804688 9600.7470703125 162.10284423828125 26047.181640625 176.08216857910156 8161.44384765625 180.11334228515625 1612721.625 193.10870361328125 46081.0234375 205.53305053710938 8566.9814453125 206.37538146972656 8045.17626953125 208.10829162597656 2414789.0 226.1188201904297 98945.0234375 226.8512420654297 8474.09375 269.1070861816406 11492.388671875 272.3946533203125 7277.58642578125 278.7767028808594 7219.79296875 282.7042236328125 7891.4697265625 287.1175842285156 116418.1953125 328.04876708984375 7279.39013671875 339.1490783691406 107406.9375 357.1594543457031 606167.6875 357.17388916015625 15167.345703125 357.2197570800781 7891.16162109375 357.23309326171875 8895.39453125 365.9651184082031 7768.5927734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEK PEPMASS=373.18704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O4/c1-2-6-17(24)22-15(10-14-11-20-12-21-14)18(25)23-16(19(26)27)9-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-16H,2,6,9-10H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=DWZXNDFMJBIOFC-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEK SCANS=681 ADDUCT=[M+H]+ EXACTMASS=372.17976 FORMULA=C19H24N4O4 SPLASH=splash10-074i-3912000000-86d6394bc17c3fa9876e MS2_EXPLAINED_INTENSITY=0.8354 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.757110595703125 44281.7890625 55.48848342895508 48015.08203125 56.04955291748047 166064.703125 60.05570602416992 336812.15625 61.01075744628906 79203.7890625 61.49357604980469 43171.3984375 61.650516510009766 43672.8984375 66.16179656982422 42374.35546875 66.4723892211914 43893.45703125 68.04952239990234 73647.5078125 68.5642318725586 48691.0625 70.06519317626953 6358891.0 71.04920959472656 599439.25 71.77439880371094 46838.6875 72.080810546875 299964.375 77.86536407470703 48978.03515625 78.19056701660156 44078.03515625 81.04478454589844 107828.265625 82.05249786376953 60805.1796875 83.06043243408203 1457477.125 84.04444122314453 1958243.5 84.08084869384766 846409.25 85.02848052978516 46202.25 85.4832534790039 40143.7109375 85.89209747314453 47986.32421875 88.07575225830078 1127538.75 93.04480743408203 799935.75 93.06993865966797 125962.984375 94.87328338623047 43558.453125 95.06046295166016 1414559.875 97.07608795166016 269108.3125 98.06014251708984 127128.671875 98.95785522460938 53240.6484375 101.07099151611328 189301.3125 102.05506896972656 135649.765625 103.05431365966797 178349.9375 110.0665054321289 64315.70703125 110.07138061523438 16454186.0 110.07567596435547 93583.234375 110.07646942138672 54125.91796875 111.0554428100586 51135.23828125 112.0758285522461 61770.6875 112.08705139160156 930889.0625 113.07111358642578 119199.0234375 114.10273742675781 263878.34375 115.08672332763672 691703.0625 116.0707778930664 590375.5 120.0809326171875 6238241.5 126.49479675292969 45256.80859375 129.06594848632812 50105.21875 129.10240173339844 591865.0 130.050048828125 705935.5625 130.09762573242188 246985.0625 140.0820770263672 101819.3828125 140.10716247558594 1028016.875 147.07666015625 466290.65625 151.33956909179688 48553.5 154.06117248535156 68822.578125 156.07687377929688 8523827.0 157.10865783691406 65082.68359375 158.09251403808594 482978.21875 166.0610809326172 101734.8515625 167.11781311035156 78326.953125 168.10205078125 1704949.25 171.11265563964844 57991.01953125 175.1190948486328 922717.1875 180.11329650878906 2437443.0 182.12905883789062 68646.9765625 185.1286163330078 131937.828125 186.11251831054688 165254.28125 190.1227264404297 249300.203125 194.7296905517578 41013.98046875 199.1079864501953 404515.0625 204.29562377929688 50150.4765625 208.10824584960938 3614781.25 212.11831665039062 136391.359375 218.1178741455078 109602.4140625 226.1186065673828 85998.5703125 227.10279846191406 51557.02734375 227.1504364013672 469851.4375 228.13418579101562 104033.4921875 229.59921264648438 49289.5625 245.16104125976562 1184789.25 257.1396789550781 117855.9609375 262.7294616699219 46247.8828125 268.1078186035156 86371.0234375 269.1247253417969 87222.9609375 269.1501159667969 50862.4609375 271.1112976074219 60611.984375 279.2105712890625 46574.51953125 285.1350402832031 162055.34375 303.1454162597656 341918.09375 311.187744140625 45276.60546875 317.1536560058594 256271.046875 327.52142333984375 42345.92578125 328.1982421875 46157.61328125 355.1764221191406 438428.15625 355.2095031738281 58272.0859375 356.1935119628906 130750.90625 356.229736328125 93505.296875 364.4151306152344 48277.8125 373.1551513671875 56901.30078125 373.18743896484375 2912229.75 373.2196960449219 6726597.5 373.25579833984375 1656950.0 374.2037353515625 92872.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEL PEPMASS=323.171356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N4O4/c1-2-4-13(20)18-11(7-10-8-16-9-17-10)14(21)19-6-3-5-12(19)15(22)23/h8-9,11-12H,2-7H2,1H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=IZVVQOVKUQXXEG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEL SCANS=689 ADDUCT=[M+H]+ EXACTMASS=322.16411 FORMULA=C15H22N4O4 SPLASH=splash10-00di-9703000000-995c5d9ad3f62360f5ff MS2_EXPLAINED_INTENSITY=0.7774 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.57390213012695 17551.10546875 53.140350341796875 16560.83984375 56.04958724975586 47038.9921875 56.21033477783203 16546.638671875 58.17135238647461 17858.685546875 60.04449462890625 40617.94140625 60.564491271972656 16455.7265625 61.010746002197266 39519.765625 69.21724700927734 16109.8935546875 70.06232452392578 24495.875 70.06282806396484 22694.439453125 70.065185546875 6300906.0 70.06755065917969 25037.162109375 71.04918670654297 210465.671875 74.06008911132812 57227.890625 76.02163696289062 155576.21875 83.06047821044922 44069.55859375 84.08089447021484 22526.60546875 85.1224136352539 15359.701171875 91.05433654785156 56671.14453125 91.73236083984375 16456.783203125 91.86894989013672 16586.8125 92.14977264404297 16210.615234375 93.0447769165039 43989.5703125 95.06044006347656 67204.5234375 97.18473052978516 17705.044921875 99.09288024902344 16378.0830078125 101.04430389404297 14625.083984375 103.39898681640625 16657.53515625 104.05299377441406 62431.56640625 107.99642181396484 16186.4462890625 110.07144165039062 832715.6875 119.04930877685547 60426.27734375 120.08100891113281 163107.921875 120.57200622558594 16778.986328125 121.24881744384766 15531.36328125 133.03192138671875 30766.060546875 136.05075073242188 20370.705078125 136.0758819580078 395716.78125 136.2101287841797 20092.87890625 140.107177734375 1777129.125 142.08628845214844 27057.47265625 146.0636749267578 50933.8671875 150.0585174560547 146460.640625 152.05419921875 23599.12890625 156.0769805908203 280089.875 162.10267639160156 35200.67578125 166.05355834960938 23893.423828125 166.0610809326172 33062.890625 166.0863800048828 46749.4765625 167.11831665039062 22314.65234375 168.1020965576172 1941750.375 174.05862426757812 46973.953125 176.5784912109375 19790.294921875 182.081298828125 38811.77734375 188.6678009033203 19266.431640625 190.06126403808594 62139.1640625 192.0681610107422 15839.9951171875 206.1177978515625 122311.5 207.08782958984375 34311.01171875 228.3567352294922 16212.0322265625 228.7449493408203 16953.87890625 234.11302185058594 21769.251953125 235.1195831298828 110699.578125 240.5348663330078 16473.73046875 246.0191650390625 16261.73046875 253.0931396484375 21513.142578125 253.12979125976562 102693.375 277.16656494140625 87353.8203125 289.2630920410156 18454.583984375 299.0268859863281 20135.46484375 305.150390625 23441.01953125 305.1610107421875 181517.703125 316.1731872558594 18106.220703125 321.6360778808594 18912.251953125 323.13525390625 103579.5078125 323.1717529296875 2659641.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEM PEPMASS=327.166427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEM SCANS=662 ADDUCT=[M+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-2911000000-e36ff1a29e056e01f47f MS2_EXPLAINED_INTENSITY=0.9154 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04957580566406 214465.421875 68.04953002929688 62927.67578125 71.04927062988281 313322.65625 72.08085632324219 56741.66015625 74.06011962890625 2074956.875 81.04479217529297 101507.2421875 82.05266571044922 119900.25 83.06045532226562 813879.75 84.04444122314453 71861.3203125 93.04483032226562 672966.875 95.06047058105469 925224.0 97.85726928710938 29538.55859375 105.06229400634766 31954.41796875 108.0557632446289 56280.29296875 110.06626892089844 52546.05078125 110.06706237792969 54302.13671875 110.07139587402344 12906354.0 110.07622528076172 44860.38671875 111.05554962158203 64295.578125 111.07474517822266 138465.59375 113.07108306884766 32219.724609375 122.07134246826172 95456.8515625 125.8415756225586 33278.984375 126.09144592285156 47272.58203125 127.08685302734375 86997.25 129.63677978515625 32893.1640625 136.05081176757812 79447.9140625 138.10279846191406 67594.421875 144.10214233398438 111918.4453125 144.36947631835938 31016.94921875 148.0872344970703 58186.671875 148.6151123046875 36094.14453125 151.89512634277344 29350.607421875 154.0863494873047 77002.03125 156.07693481445312 5100106.5 156.59548950195312 34133.64453125 157.0803985595703 78201.8359375 158.08111572265625 46417.52734375 166.09774780273438 51770.0546875 167.09278869628906 100113.734375 172.0970458984375 134415.5 176.08212280273438 39809.14453125 177.11378479003906 41098.17578125 180.1133575439453 1783450.125 182.09249877929688 41160.47265625 193.1085205078125 119830.859375 195.08790588378906 43842.87890625 196.07183837890625 69721.25 202.7530059814453 29940.017578125 204.07676696777344 36217.0859375 208.10830688476562 2367463.5 208.11477661132812 58635.75 209.11160278320312 52360.46875 221.10369873046875 73642.3515625 221.1400146484375 42420.15625 222.088134765625 34252.11328125 225.02655029296875 31351.2890625 226.1189727783203 97746.4375 239.114013671875 318169.75 247.91314697265625 34311.33203125 257.12493896484375 220719.75 265.1298522949219 368211.625 283.14044189453125 51765.8046875 291.14556884765625 128529.734375 309.15618896484375 1645150.375 316.91046142578125 35466.0078125 327.154052734375 44509.8515625 327.1667175292969 2206065.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEN PEPMASS=309.155874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEN SCANS=1144 ADDUCT=[M-H2O+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-3912000000-decd1d9de5b73377851a MS2_EXPLAINED_INTENSITY=0.8088 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.483924865722656 3327.404541015625 55.05434036254883 3753.31787109375 56.049583435058594 36028.53515625 57.03357696533203 14431.623046875 58.065242767333984 5489.96533203125 60.93165588378906 3273.9833984375 65.42032623291016 3688.610595703125 65.73548889160156 3071.34326171875 67.54907989501953 3523.248046875 68.04957580566406 17815.482421875 69.0335693359375 15401.8125 70.06521606445312 23491.84375 70.40724182128906 3324.294189453125 71.04926300048828 23308.673828125 71.94171905517578 3375.510986328125 73.31832122802734 3229.720703125 74.06015014648438 10623.65234375 75.04413604736328 7367.73583984375 81.04480743408203 28611.474609375 82.05268096923828 9021.0283203125 83.06046295166016 128515.2578125 84.04447937011719 30709.673828125 84.0809097290039 5606.02001953125 86.15863800048828 3326.954345703125 93.04480743408203 63684.484375 95.0589370727539 2279.318603515625 95.06048583984375 285630.21875 98.09650421142578 21961.27734375 102.05512237548828 9094.173828125 102.69476318359375 3102.189208984375 107.06046295166016 3894.4931640625 108.02201843261719 3722.690673828125 108.05579376220703 28245.28125 109.03977966308594 6418.23486328125 109.0636978149414 7167.77099609375 109.0761489868164 7376.263671875 110.06652069091797 3797.470458984375 110.07142639160156 974872.625 110.07566833496094 5729.6845703125 110.07635498046875 4082.125244140625 110.09664916992188 21460.0 111.05545806884766 11063.392578125 112.08715057373047 4314.529296875 120.0396728515625 3006.554931640625 120.05602264404297 3746.593994140625 121.03987121582031 13899.0009765625 121.0762939453125 4077.52490234375 122.07146453857422 10025.2314453125 123.05551147460938 9888.00390625 126.09154510498047 76350.796875 126.80329132080078 3454.060302734375 127.08682250976562 12635.005859375 130.050048828125 15464.8408203125 133.08602905273438 3155.925537109375 133.34628295898438 3271.65185546875 134.07156372070312 3304.3369140625 136.0507354736328 74779.09375 136.05393981933594 5646.47119140625 136.08718872070312 35426.1875 138.06643676757812 4917.06591796875 138.102783203125 126868.734375 140.49551391601562 3164.80810546875 148.08718872070312 28123.9453125 150.10256958007812 8868.0029296875 151.39495849609375 3124.1962890625 153.10220336914062 5729.9716796875 154.0865478515625 12051.501953125 156.0769805908203 143175.6875 160.08718872070312 7782.7626953125 165.11373901367188 5842.5546875 172.09706115722656 108858.2265625 176.08209228515625 18643.220703125 178.09754943847656 4753.52880859375 180.11334228515625 47674.66796875 182.05616760253906 17742.255859375 182.09266662597656 64315.01953125 193.10874938964844 16612.748046875 196.07235717773438 3848.22607421875 199.8594207763672 3318.650390625 204.07691955566406 23440.533203125 208.10836791992188 43667.47265625 208.70362854003906 3378.7265625 209.66835021972656 3037.046875 211.1078338623047 5032.107421875 217.1451416015625 9861.59375 217.5120849609375 3881.332275390625 221.1033935546875 8709.7841796875 221.14019775390625 21823.896484375 231.3577880859375 3223.24658203125 235.15536499023438 3943.72802734375 239.1142120361328 98939.0234375 247.15586853027344 5129.5791015625 263.1506042480469 68153.4375 264.1517639160156 3256.510009765625 265.1298522949219 49834.16015625 281.16131591796875 3687.5439453125 281.5437927246094 3830.828369140625 291.1175231933594 6625.6259765625 291.1454162597656 37236.8515625 309.15618896484375 625054.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEO PEPMASS=325.187134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O4/c1-4-5-12(20)18-11(6-10-7-16-8-17-10)14(21)19-13(9(2)3)15(22)23/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=QIHYEZHUWQDGBH-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEO SCANS=672 ADDUCT=[M+H]+ EXACTMASS=324.17976 FORMULA=C15H24N4O4 SPLASH=splash10-08fr-2911000000-cbe6c9581b5c3fdc7499 MS2_EXPLAINED_INTENSITY=0.8967 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.01980209350586 43160.421875 50.939090728759766 40840.19140625 54.23698043823242 42957.02734375 55.054290771484375 279909.5625 56.04946517944336 51150.84375 56.308292388916016 46911.296875 57.543155670166016 41774.14453125 66.16194915771484 51611.50390625 68.04949188232422 55607.7578125 69.89331817626953 40396.21484375 70.0651626586914 234038.078125 70.15180969238281 41028.43359375 71.0491943359375 253125.78125 71.0685806274414 77063.765625 71.15251922607422 50928.234375 72.0808334350586 6946458.0 72.50920104980469 44011.54296875 75.2000961303711 42667.30859375 77.5271224975586 46405.78125 81.04484558105469 142923.6875 81.6197738647461 41961.5078125 82.05123901367188 45745.91015625 82.05268096923828 202395.53125 83.06044006347656 1419087.875 88.4841079711914 52871.52734375 90.89010620117188 38505.8125 91.61258697509766 47844.57421875 93.04481506347656 854945.5625 95.06045532226562 1351030.0 105.25263977050781 43356.2734375 110.0666275024414 55100.71875 110.06708526611328 69372.7578125 110.07132720947266 20892570.0 110.07649993896484 63199.0546875 110.34002685546875 46164.54296875 111.05538940429688 46433.1328125 112.08699798583984 91713.234375 112.48848724365234 60630.1953125 127.47959899902344 44241.68359375 131.14309692382812 47091.51171875 138.06617736816406 122378.6484375 141.758544921875 42131.71484375 142.12277221679688 662248.625 145.85838317871094 52109.265625 156.07687377929688 12467145.0 160.6631622314453 48690.40234375 164.11825561523438 275450.25 166.06117248535156 83441.3984375 166.21685791015625 38469.97265625 169.13389587402344 62933.41796875 170.11770629882812 174555.359375 176.85635375976562 43018.09375 180.11331176757812 2822380.0 196.78965759277344 54479.0859375 208.10826110839844 4123581.5 208.114990234375 84854.625 209.139892578125 114446.46875 211.28961181640625 41300.359375 226.11883544921875 190029.390625 237.135009765625 75603.1171875 255.14527893066406 415004.8125 272.7073059082031 45924.69140625 275.35272216796875 50222.7265625 307.17694091796875 361807.25 325.1774597167969 86045.7109375 325.1873779296875 4553017.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEP PEPMASS=330.238766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Ile-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N3O4/c1-4-8-13(20)19-14(11(3)5-2)15(21)18-12(16(22)23)9-6-7-10-17/h11-12,14H,4-10,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,14-/m0/s1 INCHIAUX=WMNTZUOLVYQDLG-OBJOEFQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEP SCANS=697 ADDUCT=[M+H]+ EXACTMASS=329.23146 FORMULA=C16H31N3O4 SPLASH=splash10-003r-7901000000-561294b01912d37500bc MS2_EXPLAINED_INTENSITY=0.8997 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.23943328857422 65034.8046875 52.74235153198242 70707.234375 54.29861831665039 70302.4453125 56.0495491027832 258274.40625 59.278560638427734 68174.6953125 60.387535095214844 72225.578125 67.05426788330078 115428.25 68.55915832519531 102500.8046875 69.06996154785156 785149.875 70.06519317626953 518527.34375 70.4780502319336 73117.9921875 71.04922485351562 443827.4375 78.908935546875 68383.234375 82.06507110595703 67408.6484375 83.06043243408203 418928.96875 84.0444564819336 2017203.125 84.07749938964844 82658.2734375 84.0808334350586 21834550.0 84.1131820678711 77457.875 85.06482696533203 112030.6875 86.09650421142578 9757924.0 87.05540466308594 69997.21875 88.07577514648438 795348.0 97.27012634277344 67092.140625 101.07103729248047 239622.609375 101.1074447631836 666201.625 110.07142639160156 329372.625 111.07485961914062 131691.46875 111.09181213378906 296900.875 112.07585144042969 606256.9375 115.99181365966797 65258.39453125 129.0959930419922 93195.671875 129.1024169921875 21104166.0 129.10858154296875 88565.1484375 130.05003356933594 857302.125 130.08642578125 1978416.125 132.1020965576172 130742.84375 134.09814453125 70134.1953125 147.07662963867188 1223526.25 147.1129608154297 3280693.75 148.4214324951172 65608.015625 152.7502899169922 69661.609375 154.12281799316406 256383.578125 156.07691955566406 119664.6875 156.13844299316406 1255198.125 157.08056640625 88863.7734375 164.43649291992188 70800.5390625 171.11305236816406 186106.40625 181.1337127685547 1646225.75 184.1333770751953 632292.125 192.94287109375 63942.765625 196.87213134765625 66646.15625 197.16502380371094 266670.09375 199.10812377929688 758601.5 199.14437866210938 6903247.5 199.1508026123047 119977.09375 204.198486328125 70972.890625 210.1232147216797 83302.8203125 217.1549530029297 761330.0625 260.1971740722656 303002.0 280.8304138183594 75923.6015625 284.23284912109375 80320.4765625 294.21820068359375 214833.90625 306.71356201171875 67580.359375 312.2286376953125 363462.0 313.2124328613281 121477.3984375 330.1311950683594 81113.8046875 330.2391357421875 7019104.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEQ PEPMASS=316.223236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Butyryl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H26N2O4/c1-4-7-12(18)16-13(10(3)5-2)14(19)17-9-6-8-11(17)15(20)21/h10-11,13H,4-9H2,1-3H3,(H,16,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=PEFBLOGHGKRSSU-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEQ SCANS=666 ADDUCT=[M+NH3+H]+ EXACTMASS=298.18926 FORMULA=C15H26N2O4 SPLASH=splash10-00us-8913000000-a137a64510c9a17f4eaf MS2_EXPLAINED_INTENSITY=0.8179 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.12130355834961 73412.0390625 51.853118896484375 55089.7109375 52.69758224487305 66007.3203125 55.0543212890625 421595.53125 55.53759002685547 56940.546875 56.04955291748047 195991.171875 56.0528564453125 63785.71875 60.05574035644531 478306.59375 64.90689086914062 59280.82421875 67.05433654785156 81378.8046875 68.04953002929688 100417.0390625 69.06997680664062 170461.3125 70.0652084350586 5204414.5 71.04924774169922 1246129.125 71.068603515625 94247.3671875 72.08085632324219 8115466.0 74.9249038696289 60470.9140625 78.65117645263672 53177.48828125 83.04916381835938 69091.1484375 84.08084869384766 14154271.0 85.0760269165039 62437.23046875 86.17298126220703 67502.546875 88.0757827758789 1422278.5 90.05498504638672 103895.96875 90.767822265625 62575.73828125 95.06049346923828 897002.0 97.0761489868164 301400.625 98.06017303466797 205374.828125 101.107421875 265471.625 103.70703125 70689.7421875 111.09184265136719 161527.9375 112.07583618164062 354078.03125 112.08708953857422 1596689.25 113.07111358642578 300143.28125 114.06632232666016 143851.484375 114.09153747558594 203963.40625 114.10274505615234 504339.125 115.0867919921875 937897.1875 116.07079315185547 839331.0 117.40586853027344 61503.6796875 124.07585144042969 104640.796875 125.97915649414062 60430.62890625 129.10243225097656 13538417.0 129.1050262451172 77104.5234375 130.05007934570312 79589.7578125 130.08645629882812 1913412.875 130.09762573242188 390349.84375 140.08189392089844 174854.890625 140.107177734375 138913.640625 141.10238647460938 98848.90625 142.0864715576172 374278.1875 142.122802734375 957635.9375 144.20579528808594 57680.95703125 147.07652282714844 71223.2421875 147.1129913330078 3025481.0 154.12283325195312 100000.6953125 154.5338592529297 64940.96484375 156.30125427246094 61727.28125 157.10855102539062 115949.703125 158.09259033203125 965058.875 166.097900390625 85424.9765625 167.11802673339844 111743.109375 168.10194396972656 73722.75 170.0813751220703 133590.546875 170.1177215576172 726401.125 175.11917114257812 1467428.5 181.13372802734375 977975.5 182.12881469726562 228444.421875 183.1245880126953 70053.0625 185.12872314453125 211403.390625 186.11265563964844 389223.53125 186.12405395507812 70526.8203125 187.1081085205078 147774.875 188.11546325683594 61213.63671875 191.39707946777344 64056.79296875 199.14434814453125 4147438.25 210.12403869628906 562614.5 217.15492248535156 538417.5625 227.15081787109375 435088.25 228.13450622558594 208780.03125 229.12974548339844 363970.0625 245.16107177734375 2222747.75 246.18141174316406 258247.609375 257.1499328613281 234065.703125 263.481689453125 64987.73046875 270.21795654296875 120730.7265625 280.2025146484375 142746.46875 286.2723693847656 62465.53125 298.213623046875 278948.625 299.17266845703125 118004.1875 299.1969299316406 161108.828125 316.19830322265625 9521980.0 316.2089538574219 102660.59375 316.2233581542969 5533737.0 340.8854064941406 64801.01171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWER PEPMASS=345.249534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWER USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWER SCANS=14279 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-8903000000-3cdc8020d3ea4d7dfef8 MS2_EXPLAINED_INTENSITY=0.808 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.93953323364258 3411.9189453125 65.38410186767578 2757.32275390625 70.06504821777344 2825.458740234375 77.64154052734375 2728.960205078125 84.04443359375 6298.46875 84.0807876586914 204071.796875 90.97666931152344 4151.51171875 101.10737609863281 7942.5205078125 112.07579040527344 4464.56103515625 129.1023406982422 115851.109375 130.08621215820312 19067.431640625 142.19046020507812 2751.60498046875 147.07635498046875 3286.00048828125 147.1128387451172 40677.58984375 147.1163330078125 3475.886962890625 160.61460876464844 2513.142578125 164.74456787109375 2636.3203125 168.91302490234375 2541.20703125 177.9934844970703 3063.44287109375 181.13336181640625 6192.9638671875 199.14425659179688 18182.326171875 217.15512084960938 3522.260009765625 225.5772247314453 2987.991455078125 271.9454650878906 2927.1259765625 313.4023742675781 2824.0751953125 327.2391357421875 6108.70947265625 345.1305847167969 3388.68603515625 345.2497863769531 67378.4609375 354.5484924316406 2736.236572265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWES PEPMASS=345.249756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWES USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWES SCANS=642 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-7901000000-528fb698c99aa668b1c7 MS2_EXPLAINED_INTENSITY=0.8934 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.49332809448242 88250.375 54.2170524597168 91161.5625 55.05439376831055 96957.328125 56.04954147338867 411468.4375 58.13467788696289 96164.203125 62.03694152832031 98772.09375 63.50582504272461 102203.0078125 69.06999206542969 557606.375 70.06519317626953 554515.625 70.44402313232422 104835.5078125 71.04924011230469 539304.25 73.38379669189453 93528.96875 83.06044006347656 2930228.0 84.04444885253906 13321526.0 84.08082580566406 27679204.0 84.08382415771484 153562.65625 84.77594757080078 90073.6953125 85.0284423828125 250181.9375 85.06480407714844 152088.265625 88.07576751708984 5288859.5 94.60409545898438 115224.8359375 97.0831298828125 96326.53125 101.07106018066406 1718515.875 101.10748291015625 652547.4375 102.0550765991211 504035.96875 102.0914306640625 107132.15625 106.5615005493164 91703.1953125 111.091796875 347489.9375 112.07585144042969 887913.9375 118.58261108398438 90362.09375 126.01664733886719 100238.0625 128.0819854736328 113241.9296875 129.0660858154297 674728.75 129.10240173339844 24213044.0 130.050048828125 6305177.0 130.0524139404297 83067.34375 130.05332946777344 121211.3828125 130.08641052246094 2752484.25 138.90345764160156 96524.25 147.0711669921875 123471.96875 147.0765838623047 8550674.0 147.08053588867188 99464.28125 147.1129913330078 4930595.0 152.83935546875 90545.3984375 154.08639526367188 230540.78125 154.12277221679688 266780.15625 164.02801513671875 91449.5546875 171.11297607421875 1045642.3125 181.1337127685547 1421237.0 195.11312866210938 179927.984375 199.10792541503906 3510021.75 199.14434814453125 5732020.0 217.15472412109375 168856.546875 231.65924072265625 94389.0625 239.15052795410156 113988.359375 240.1343994140625 212460.453125 257.1607971191406 191021.484375 258.1449279785156 163319.390625 275.17156982421875 209255.75 310.177001953125 141624.671875 313.82574462890625 97301.140625 327.20294189453125 273370.21875 328.1869201660156 689366.3125 345.2135314941406 8847335.0 345.2499084472656 2137199.75 346.1969909667969 114231.390625 346.20849609375 140707.828125 362.8659362792969 107340.421875 362.88079833984375 110676.8984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWET PEPMASS=348.195092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N3O4S/c1-3-6-13(19)17-11(7-4-5-9-16)14(20)18-12(15(21)22)8-10-23-2/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=UGYBFPBGZFVTKE-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWET USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWET SCANS=14304 ADDUCT=[M+H]+ EXACTMASS=347.18788 FORMULA=C15H29N3O4S SPLASH=splash10-0059-6911000000-8ce79875dc1ba0e7029e MS2_EXPLAINED_INTENSITY=0.8337 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.69706726074219 2915.517333984375 55.57218551635742 2401.320556640625 56.049556732177734 3932.410400390625 58.71562957763672 2999.11181640625 60.536556243896484 2870.92333984375 60.88870620727539 2669.8486328125 61.41228103637695 2520.392578125 67.05424499511719 3975.882080078125 70.0651626586914 8877.38671875 71.0492172241211 4929.28076171875 81.0499038696289 2759.036865234375 81.15966796875 2655.611083984375 84.08079528808594 186937.640625 90.18731689453125 2801.904541015625 97.83855438232422 2927.190185546875 101.10733795166016 4899.33544921875 105.06989288330078 4673.0400390625 112.07573699951172 6539.94140625 118.93126678466797 2975.6484375 119.98084259033203 2858.497802734375 129.10235595703125 196818.15625 150.0586395263672 4928.0458984375 152.24871826171875 2960.828369140625 154.1228790283203 3333.966552734375 174.24560546875 3111.417724609375 181.12936401367188 3008.72021484375 181.13369750976562 17704.865234375 189.2470703125 2797.12109375 191.34068298339844 3109.84228515625 199.14425659179688 66791.5546875 199.14964294433594 2095.206787109375 200.13873291015625 2565.22216796875 215.48092651367188 2833.00537109375 216.279296875 2929.9150390625 217.1552276611328 6001.1044921875 224.89952087402344 3235.8876953125 227.127685546875 7039.68212890625 228.77537536621094 2777.17626953125 252.35809326171875 3394.849609375 254.2074737548828 3210.00244140625 264.2045593261719 2985.27587890625 273.5884704589844 3164.2890625 289.9910583496094 2973.4951171875 319.700439453125 2585.716552734375 330.1848449707031 4621.2431640625 348.16949462890625 4165.8134765625 348.19500732421875 25279.44140625 373.3077087402344 2758.833984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEU PEPMASS=348.195277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N3O4S/c1-3-6-13(19)17-11(7-4-5-9-16)14(20)18-12(15(21)22)8-10-23-2/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=UGYBFPBGZFVTKE-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEU SCANS=838 ADDUCT=[M+H]+ EXACTMASS=347.18788 FORMULA=C15H29N3O4S SPLASH=splash10-003s-7901000000-b7c69ab9b86a107ef9d3 MS2_EXPLAINED_INTENSITY=0.9029 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.81683349609375 13710.96484375 55.0543098449707 16991.46484375 55.89363098144531 15439.6513671875 56.0495719909668 246255.0 58.05344772338867 13805.208984375 58.543521881103516 15378.6953125 58.99506378173828 26790.6640625 59.09672927856445 13182.1630859375 59.40791702270508 14674.9013671875 59.41011047363281 13187.1044921875 60.05567932128906 70237.0703125 61.01071548461914 122960.5390625 67.05430603027344 42755.36328125 67.53836059570312 16801.306640625 67.69649505615234 14551.6689453125 68.04959869384766 15391.490234375 68.83422088623047 15090.173828125 68.88711547851562 16622.130859375 69.0699691772461 143378.125 70.06519317626953 720530.25 71.04923248291016 255164.59375 71.25678253173828 14992.3291015625 72.08086395263672 65658.7890625 74.06007385253906 28981.90234375 76.0216064453125 218013.59375 82.0651626586914 20638.931640625 83.0604248046875 371049.625 84.04444122314453 1636028.75 84.07745361328125 19950.5078125 84.07787322998047 28392.31640625 84.08080291748047 6963519.5 84.08384704589844 17422.74609375 84.08484649658203 13680.9228515625 85.04793548583984 16657.806640625 85.08417510986328 61294.44921875 88.07575988769531 1066010.5 94.06531524658203 17420.986328125 94.39579772949219 15710.4111328125 95.06050109863281 56027.7890625 97.07608795166016 42727.671875 97.8134994506836 19115.443359375 99.79154968261719 15594.326171875 101.07099151611328 184706.234375 101.107421875 169299.1875 102.0550308227539 80596.3046875 104.05293273925781 154838.953125 111.09181213378906 108977.703125 112.07584381103516 240005.1875 112.08702087402344 161477.90625 113.0711441040039 21863.44140625 114.10257720947266 26341.275390625 115.0866928100586 109561.9375 116.07075500488281 113875.9609375 117.31319427490234 21013.2265625 118.06535339355469 28260.064453125 122.09663391113281 21941.119140625 129.06605529785156 88972.4140625 129.09597778320312 35937.5234375 129.09706115722656 20659.486328125 129.10235595703125 7725753.5 130.0500030517578 146862.359375 130.08628845214844 36134.05078125 130.09780883789062 33942.69140625 130.1057891845703 36406.234375 133.03187561035156 111677.015625 135.26246643066406 17219.09375 137.5387420654297 17460.802734375 140.0819549560547 17783.47265625 143.08946228027344 17513.876953125 146.0634765625 38513.18359375 147.11305236816406 26638.583984375 147.49864196777344 15124.5859375 150.0584716796875 293879.59375 151.06179809570312 25919.80078125 154.08641052246094 25526.072265625 154.12271118164062 100845.6953125 158.09249877929688 151334.390625 167.08184814453125 42519.3359375 167.11817932128906 22450.693359375 171.1129913330078 291760.03125 175.119140625 157684.4375 177.1022491455078 21320.564453125 181.12847900390625 21624.193359375 181.1337127685547 686262.125 185.12826538085938 24893.962890625 186.11257934570312 20141.484375 188.217529296875 16906.75 194.81703186035156 15518.029296875 199.10792541503906 955902.5 199.14430236816406 2600037.25 200.11122131347656 18077.015625 210.12400817871094 57022.0 215.12156677246094 18097.99609375 217.1548309326172 219271.828125 227.15049743652344 73898.8359375 233.5941619873047 17630.81640625 237.1139373779297 14502.7451171875 244.07542419433594 17368.51171875 245.1610107421875 146841.375 254.18650817871094 36854.42578125 260.1060485839844 25121.640625 261.0908203125 54091.80078125 261.12664794921875 19102.794921875 264.89617919921875 21349.21875 278.15350341796875 78888.75 289.9904479980469 15575.0078125 311.20166015625 19223.029296875 312.17413330078125 47488.2265625 314.1824951171875 27510.51953125 330.1850891113281 86531.3828125 331.16961669921875 58280.62109375 348.1506042480469 21779.05859375 348.17047119140625 1167942.75 348.19512939453125 1063014.125 348.21551513671875 55656.671875 350.105712890625 18854.130859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEV PEPMASS=364.223138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O4/c1-2-8-17(23)21-15(11-6-7-12-20)18(24)22-16(19(25)26)13-14-9-4-3-5-10-14/h3-5,9-10,15-16H,2,6-8,11-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=ZQEXIECQRYWZJT-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEV SCANS=676 ADDUCT=[M+H]+ EXACTMASS=363.21581 FORMULA=C19H29N3O4 SPLASH=splash10-00ai-3901000000-00bc0f6b2d004a880f1e MS2_EXPLAINED_INTENSITY=0.8951 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.86833190917969 42944.32421875 56.04956817626953 142128.03125 56.195953369140625 48905.28125 60.044437408447266 134550.4375 65.60810852050781 48205.89453125 65.78169250488281 44655.01953125 67.05438995361328 90634.296875 67.61511993408203 49053.6328125 69.07001495361328 241453.75 70.06524658203125 250386.875 70.87480926513672 53145.44140625 71.04918670654297 302292.78125 72.26142120361328 46283.765625 80.34408569335938 43209.84375 83.32049560546875 41426.68359375 84.04444885253906 323059.9375 84.06132507324219 42259.35546875 84.07763671875 71603.34375 84.0808334350586 13531605.0 84.08439636230469 38991.375 85.06478881835938 51364.31640625 85.6447982788086 41053.37890625 85.90682220458984 42708.52734375 88.07573699951172 159565.96875 91.05438232421875 51317.84375 93.0700454711914 72192.234375 101.1074447631836 374620.0625 101.78713989257812 42757.53125 103.05432891845703 288201.03125 103.10508728027344 42613.96875 110.07148742675781 226964.5 111.07476806640625 104413.765625 111.09178924560547 126368.171875 112.07585144042969 432528.71875 118.06539916992188 122979.2734375 119.50709533691406 49191.85546875 120.0809555053711 9852643.0 122.57278442382812 41873.07421875 127.67182922363281 44879.328125 129.09613037109375 64256.4921875 129.09710693359375 86664.15625 129.1024169921875 13323465.0 129.10877990722656 56017.0 130.05014038085938 87131.265625 130.08644104003906 1559812.75 133.21408081054688 44635.36328125 134.1787567138672 39054.375 139.4473114013672 49989.71875 147.07656860351562 200565.5 147.11300659179688 2187648.75 147.115966796875 31087.017578125 147.11691284179688 45577.77734375 150.05853271484375 172479.84375 152.9728240966797 41367.75 153.75074768066406 43048.6484375 154.1227569580078 136282.5 156.07696533203125 71858.5390625 156.8753204345703 46579.74609375 161.6251678466797 41971.9609375 166.0535125732422 93850.3828125 166.08645629882812 138354.359375 168.2133331298828 47824.43359375 181.1337127685547 1158822.5 182.90574645996094 44755.89453125 190.1228485107422 627532.75 190.86814880371094 43225.01953125 199.10800170898438 111813.828125 199.14434814453125 3964935.5 200.12864685058594 50549.1875 206.3315887451172 43127.1640625 217.1547393798828 384917.84375 218.11798095703125 406841.34375 228.40345764160156 42413.37109375 231.14947509765625 94973.34375 234.73751831054688 44457.29296875 241.7744903564453 42007.36328125 290.3969421386719 40236.1875 294.181884765625 220356.125 318.21868896484375 57166.16796875 320.47314453125 43532.91796875 342.5263671875 40456.93359375 346.21343994140625 220460.03125 364.2235107421875 3852914.5 364.23870849609375 96607.4765625 390.15582275390625 40089.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEW PEPMASS=318.202354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O5/c1-3-6-11(19)16-10(7-4-5-8-15)13(20)17-12(9(2)18)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=SOLOYKRBGXZSOV-SCVCMEIPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEW SCANS=651 ADDUCT=[M+H]+ EXACTMASS=317.19507 FORMULA=C14H27N3O5 SPLASH=splash10-003r-7902000000-776b47a422d05fa1c2b9 MS2_EXPLAINED_INTENSITY=0.8981 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.91015625 43271.26953125 56.049556732177734 459685.21875 57.033626556396484 57425.5546875 58.06516647338867 67458.890625 59.96712112426758 40530.76171875 65.65845489501953 46239.3984375 65.76155853271484 40172.140625 69.07002258300781 242443.84375 69.3696060180664 43903.5078125 70.02898406982422 49751.40234375 70.06520080566406 308743.59375 71.04923248291016 706004.125 72.472900390625 44792.3046875 74.06011199951172 3311563.5 74.06202697753906 59915.1015625 77.91366577148438 51388.81640625 84.04444885253906 509921.53125 84.07764434814453 68393.3984375 84.08084106445312 12717669.0 85.06489562988281 101049.7265625 85.20783996582031 41635.2265625 87.05537414550781 482070.6875 88.03935241699219 120623.640625 88.07572937011719 65454.2890625 96.01032257080078 41583.234375 97.03968048095703 44616.9453125 101.0711669921875 56749.47265625 101.1074447631836 319695.375 102.0550308227539 119771.5390625 102.09132385253906 58559.96484375 107.42699432373047 38777.90625 111.09178924560547 160265.828125 112.07586669921875 313591.53125 113.76493835449219 45208.10546875 116.25440216064453 43887.53125 120.06582641601562 107641.1796875 125.19062805175781 47165.48046875 126.09149932861328 98413.2578125 128.07081604003906 81166.625 129.1024169921875 11990279.0 129.6946258544922 41360.17578125 130.050048828125 178012.28125 130.08648681640625 1303847.0 130.10548400878906 50263.140625 133.0609130859375 75463.7890625 134.49102783203125 42582.828125 143.9196319580078 47488.10546875 144.1021270751953 213623.0 147.07655334472656 138136.171875 147.11297607421875 1814287.875 152.76904296875 53202.6796875 154.05287170410156 44419.12109375 154.0862579345703 79336.8515625 154.12278747558594 155160.96875 157.09725952148438 100570.0078125 172.09706115722656 456791.625 181.13377380371094 973935.9375 185.09228515625 242586.09375 186.0763397216797 62419.97265625 199.10809326171875 59726.10546875 199.14434814453125 4073949.5 199.15072631835938 57121.73828125 200.60455322265625 47942.4609375 213.08700561523438 57003.46875 213.12396240234375 45247.6015625 217.15509033203125 264797.84375 230.15016174316406 99879.8359375 248.16075134277344 102726.0703125 266.87884521484375 45088.45703125 274.15765380859375 42034.97265625 282.181396484375 186901.03125 283.1654052734375 58727.359375 291.4056396484375 48518.9921875 298.3580322265625 39552.73046875 300.15606689453125 123795.09375 300.1812438964844 59431.70703125 300.1922302246094 1552500.375 310.37908935546875 47356.4296875 318.17767333984375 58607.80078125 318.18988037109375 91443.125 318.2027893066406 3594744.0 320.2128601074219 43544.8359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEX PEPMASS=300.192017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Butyryl-Lys-Thr (known isomers: 2; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O5/c1-3-6-11(19)16-10(7-4-5-8-15)13(20)17-12(9(2)18)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=SOLOYKRBGXZSOV-SCVCMEIPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEX SCANS=1344 ADDUCT=[M-H2O+H]+ EXACTMASS=317.19507 FORMULA=C14H27N3O5 SPLASH=splash10-0f89-9614000000-16cd200750132ae921c9 MS2_EXPLAINED_INTENSITY=0.7521 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.232418060302734 2859.865478515625 54.07725524902344 2691.424560546875 55.054298400878906 3826.963623046875 56.049583435058594 29479.73828125 57.033565521240234 4280.1455078125 58.06522750854492 19992.099609375 58.94257736206055 2646.785400390625 62.7518424987793 2547.66650390625 67.05432891845703 9046.4345703125 69.06999206542969 7363.24609375 69.59019470214844 2350.833251953125 70.06522369384766 39724.1484375 70.14690399169922 2685.173828125 70.5483627319336 2622.59375 71.04920959472656 20793.728515625 72.08092498779297 3386.559814453125 74.06012725830078 4582.65283203125 82.06522369384766 8807.46484375 83.39579772949219 2714.508544921875 84.04446411132812 50410.46875 84.08086395263672 474870.25 84.81369018554688 2803.53515625 86.09650421142578 5629.73876953125 86.23088073730469 2569.1669921875 87.98356628417969 2416.609619140625 88.07585144042969 7023.38671875 89.05982208251953 4466.0947265625 94.065185546875 6760.12255859375 95.04925537109375 4208.47705078125 95.0605697631836 5984.9931640625 96.08125305175781 2739.90087890625 98.09654998779297 9314.1318359375 101.10740661621094 12864.828125 102.05504608154297 7404.6318359375 107.98169708251953 2870.348388671875 110.09669494628906 2798.196533203125 111.09183502197266 10058.83984375 112.07593536376953 7408.1220703125 112.0871353149414 10229.6328125 112.11226654052734 8450.0380859375 115.08673095703125 5523.79052734375 126.09158325195312 21589.853515625 129.1024627685547 192636.859375 130.05006408691406 20893.404296875 130.0864715576172 11347.4677734375 130.78768920898438 2636.22509765625 133.0863494873047 3488.261474609375 133.6044464111328 2719.462158203125 147.11300659179688 11614.8857421875 152.10719299316406 4336.08154296875 154.0865020751953 7521.57666015625 154.123046875 6159.1064453125 154.65521240234375 3212.896728515625 155.08175659179688 2903.045654296875 155.11805725097656 8488.5751953125 156.10202026367188 9556.7568359375 156.93887329101562 2794.273681640625 167.11837768554688 6347.60205078125 169.17198181152344 2769.775146484375 171.1129608154297 5975.3115234375 172.09703063964844 19657.671875 173.1290283203125 6211.271484375 181.13372802734375 20414.720703125 184.89768981933594 2959.555419921875 186.35055541992188 2825.13623046875 192.296875 2676.57470703125 199.1444091796875 70515.015625 213.1237030029297 6611.83203125 222.47784423828125 2853.985595703125 230.15020751953125 10340.5166015625 245.160888671875 3325.3271484375 246.1153106689453 2727.26513671875 257.953857421875 2782.5595703125 265.1541748046875 4317.1474609375 269.8250427246094 3035.586181640625 270.6793518066406 5617.8017578125 282.1813659667969 33959.21484375 283.1658020019531 12089.0615234375 300.1562194824219 7173.62841796875 300.1683044433594 4180.0849609375 300.19232177734375 311934.25 300.2031555175781 16015.591796875 300.27880859375 2858.820556640625 300.7057800292969 5045.35302734375 301.1966857910156 2868.0048828125 312.5837097167969 2969.7998046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEY PEPMASS=380.217957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PFOZXQRFVIVAKS-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEY SCANS=652 ADDUCT=[M+H]+ EXACTMASS=379.21072 FORMULA=C19H29N3O5 SPLASH=splash10-003r-4901000000-500c338530a12608b78d MS2_EXPLAINED_INTENSITY=0.9075 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.21763610839844 46775.3046875 56.049591064453125 186363.984375 58.8051643371582 48312.69140625 58.87467956542969 46667.4140625 62.785247802734375 43766.72265625 64.75474548339844 46324.73046875 67.05433654785156 71376.4140625 68.03559112548828 51464.5703125 69.06999206542969 186982.078125 70.06523132324219 175157.15625 70.40667724609375 47998.2265625 71.04924774169922 232369.75 83.3093032836914 48657.47265625 84.04451751708984 123233.3203125 84.07752990722656 60133.0234375 84.0808334350586 12941624.0 88.0757064819336 81862.015625 91.0543212890625 1369126.125 93.63349151611328 44279.48046875 101.10749053955078 245988.265625 107.04934692382812 151078.765625 111.09181213378906 164265.515625 112.0758285522461 403500.4375 113.94192504882812 53920.421875 118.06535339355469 59580.53125 119.04930877685547 1146018.5 123.04438781738281 78693.9609375 129.10243225097656 11004319.0 130.050048828125 124432.515625 130.08644104003906 1713439.875 136.07586669921875 9210542.0 138.29000854492188 46501.7109375 142.4293975830078 51463.55078125 147.07672119140625 163411.21875 147.1129913330078 3109434.25 154.12271118164062 216249.328125 162.2996368408203 52829.57421875 165.05487060546875 161473.296875 175.02801513671875 42677.87109375 181.13380432128906 757275.625 181.1383819580078 75327.828125 182.08131408691406 147161.75 199.13925170898438 36688.5703125 199.1443328857422 3130207.5 206.11778259277344 1179205.0 206.12350463867188 87734.5625 217.1551055908203 334551.71875 234.11268615722656 396193.34375 247.14402770996094 68940.4765625 248.49220275878906 54105.44140625 256.0963439941406 43978.97265625 274.1766357421875 143548.828125 293.15057373046875 59010.86328125 310.17694091796875 110843.609375 362.20782470703125 174952.40625 363.19219970703125 79134.1640625 380.1954040527344 72793.640625 380.2059020996094 41165.24609375 380.2184143066406 3991965.25 385.3342590332031 47893.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWEZ PEPMASS=303.13744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Met-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5S/c1-4-5-10(17)14-9(6-7-21-3)12(18)15-11(8(2)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11+/m1/s1 INCHIAUX=LFUQOPKWFOYKJW-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWEZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWEZ SCANS=1133 ADDUCT=[M-H2O+H]+ EXACTMASS=320.14059 FORMULA=C13H24N2O5S SPLASH=splash10-0udi-9616000000-f5aeb9455528cda6879c MS2_EXPLAINED_INTENSITY=0.6644 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.28526306152344 3328.998291015625 56.04955291748047 218287.734375 57.0335693359375 63599.81640625 58.0651969909668 160168.40625 60.055686950683594 48581.62890625 61.010719299316406 160405.734375 62.2894287109375 4064.723876953125 62.42631912231445 3385.022216796875 67.05423736572266 4873.17138671875 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303.1375732421875 1028520.9375 303.16790771484375 4442.32421875 303.1865234375 86387.640625 303.20257568359375 5858.94873046875 303.2142028808594 347525.875 310.301025390625 4624.8759765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF0 PEPMASS=399.32177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Ala (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-18(2)21(26)24-19(3)22(27)28/h18-19H,4-17H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=HKGSSUFCODPGHB-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF0 SCANS=2522 ADDUCT=[M+H]+ EXACTMASS=398.31446 FORMULA=C22H42N2O4 SPLASH=splash10-03di-7229000000-0398cbdda4c43ea8a4ec MS2_EXPLAINED_INTENSITY=0.7217 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.59169387817383 2574.840087890625 51.71994400024414 2788.003662109375 53.869224548339844 2679.6845703125 54.593990325927734 2433.837646484375 54.83695983886719 2690.88330078125 55.054325103759766 2977.417236328125 56.41062545776367 2706.44140625 57.06999588012695 12553.7392578125 57.36648178100586 2590.724365234375 57.837947845458984 2909.279052734375 64.41981506347656 2880.2431640625 65.97802734375 2531.742919921875 67.05429077148438 6242.6064453125 69.07003021240234 6366.4580078125 71.08560943603516 7217.18603515625 75.03097534179688 2858.65087890625 83.08573913574219 4086.628173828125 90.0550765991211 9776.18359375 95.08573913574219 3743.861572265625 95.9036636352539 3038.1796875 97.07624816894531 2802.996337890625 113.0628890991211 2478.90576171875 117.0547103881836 4642.23291015625 117.2613754272461 2192.048828125 119.06610107421875 2565.06689453125 120.09223937988281 3171.70361328125 120.55357360839844 2563.7978515625 123.91697692871094 2807.199951171875 129.0084686279297 3019.949951171875 161.09225463867188 9080.95703125 201.3048095703125 3086.09375 215.3932647705078 2789.572265625 265.2526550292969 4608.28515625 265.6236267089844 2684.51708984375 282.279541015625 15745.8759765625 310.2744445800781 82093.953125 339.2897644042969 5122.34912109375 361.9002990722656 3327.0654296875 369.1959228515625 3798.61962890625 381.300048828125 4785.412109375 397.410888671875 2854.88720703125 399.26947021484375 3065.22119140625 399.3098449707031 8207.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF1 PEPMASS=484.384599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF1 SCANS=1427 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-0019-9311200000-b4d6c8040eb7821b6cdc MS2_EXPLAINED_INTENSITY=0.9312 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.80263900756836 2942.15625 53.23660659790039 2895.528076171875 53.85906219482422 2735.227783203125 55.05429458618164 6119.76806640625 55.56853485107422 2729.251708984375 57.06995391845703 73346.0078125 59.04924011230469 4058.56494140625 59.696678161621094 2584.2734375 61.21824645996094 2584.483642578125 62.81935119628906 2708.857666015625 69.06993865966797 4385.70703125 70.06525421142578 6688.458984375 71.0855941772461 55092.25390625 72.08087921142578 7409.55029296875 73.0648422241211 15909.2451171875 80.78670501708984 2968.365478515625 82.21646118164062 3581.595947265625 83.085693359375 8056.70849609375 85.10123443603516 58165.63671875 87.04420471191406 8213.6201171875 89.05978393554688 243454.3125 99.11708068847656 5326.38330078125 104.01026916503906 2928.37353515625 117.09117126464844 14060.22265625 130.0865020751953 12769.34765625 131.07041931152344 4679.85986328125 133.0861053466797 127117.0859375 141.1639862060547 6435.19921875 143.02780151367188 4111.34326171875 145.52049255371094 2955.56787109375 177.1122589111328 43988.1953125 185.19024658203125 5143.72216796875 194.4747772216797 3777.990234375 212.65185546875 3183.475341796875 219.98854064941406 2887.64697265625 221.13876342773438 12798.0615234375 226.21688842773438 9166.3515625 227.38641357421875 4249.966796875 229.21640014648438 33329.5703125 239.14915466308594 6634.0966796875 265.1658630371094 3195.309326171875 273.24267578125 22779.48828125 283.1755065917969 4518.22021484375 285.26116943359375 2851.785888671875 307.0171813964844 3124.348876953125 309.19091796875 4293.35595703125 327.2016296386719 43699.76171875 333.2537536621094 3689.80224609375 379.3053283691406 6648.47900390625 423.3326110839844 10425.8037109375 467.35821533203125 87761.7890625 484.3856506347656 24659.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF2 PEPMASS=484.385803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF2 SCANS=1802 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-001i-5300900000-1719482a699ca3ddc498 MS2_EXPLAINED_INTENSITY=0.529 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.67839431762695 5550.443359375 53.820804595947266 115126.2109375 55.029048919677734 6910.654296875 55.05431365966797 16789.529296875 57.069950103759766 105679.9921875 58.66258239746094 6866.10888671875 60.05571365356445 99956.5625 67.05330657958984 5558.95556640625 67.05432891845703 37590.11328125 68.04954528808594 15782.0322265625 69.06995391845703 16613.54296875 69.2646484375 6731.70556640625 70.06519317626953 1072297.625 71.0492172241211 80477.7890625 71.06861114501953 8614.408203125 71.08560180664062 61062.7734375 72.08085632324219 115263.6171875 76.2689437866211 6272.50634765625 79.91083526611328 5875.92822265625 81.06993865966797 38798.9921875 81.52243041992188 7336.6298828125 82.065185546875 8190.86962890625 83.08566284179688 10166.0986328125 85.0760726928711 17587.1953125 85.10123443603516 21969.8984375 88.07574462890625 14246.87109375 89.05978393554688 7329.95751953125 90.05506134033203 14116.39453125 95.06050109863281 85391.1953125 95.08564758300781 40384.19140625 97.07615661621094 62749.06640625 97.10137176513672 7800.27587890625 98.0602035522461 27073.498046875 99.09185028076172 8689.015625 109.10126495361328 10883.5595703125 112.08456420898438 13583.072265625 112.08708953857422 298433.375 113.07106018066406 26443.25390625 114.06639862060547 33914.0703125 114.10276794433594 57567.51171875 115.08675384521484 136455.578125 116.0707778930664 157757.375 123.09173583984375 10036.51953125 124.07588195800781 18587.51171875 124.47679138183594 7701.72509765625 130.0977020263672 80921.4765625 131.65977478027344 6508.02392578125 133.086181640625 6267.93798828125 133.0973358154297 6526.5556640625 141.06594848632812 7466.2255859375 141.1022491455078 11291.5517578125 147.08070373535156 8088.3076171875 157.10850524902344 8139.2431640625 158.09254455566406 171401.265625 161.56332397460938 5809.916015625 166.09771728515625 11078.0341796875 170.0813446044922 20361.3828125 175.11911010742188 184249.59375 180.67581176757812 6067.28515625 183.1243133544922 12872.3671875 184.59523010253906 5514.783203125 186.12396240234375 22210.94921875 187.10794067382812 27077.111328125 195.90989685058594 6476.51123046875 212.10337829589844 11383.3447265625 229.12960815429688 43318.5 256.26373291015625 79150.21875 310.2750549316406 15731.5517578125 350.3167419433594 13340.9228515625 354.3002624511719 20660.40625 367.65643310546875 7030.17431640625 378.3117370605469 28264.2578125 395.3378601074219 56834.9921875 395.74041748046875 6868.5703125 396.32257080078125 14593.1708984375 407.8675842285156 7073.458984375 413.34906005859375 150687.1875 425.3379211425781 7537.943359375 466.37567138671875 9665.6015625 467.3597412109375 9154.818359375 484.3400573730469 19818.5625 484.35028076171875 14948.9921875 484.3860778808594 3048497.0 485.3897705078125 36560.34375 490.208251953125 5787.79833984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF3 PEPMASS=442.327503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF3 SCANS=1906 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-001i-9721000000-269946a62da3258b2be1 MS2_EXPLAINED_INTENSITY=0.9535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05437469482422 3188.5029296875 56.049560546875 24533.90625 57.069950103759766 44089.31640625 59.04904556274414 3137.234375 59.18608474731445 2876.5263671875 64.38228607177734 2606.4951171875 65.27369689941406 2703.39990234375 66.26162719726562 3093.573974609375 67.0542984008789 10661.45703125 68.916259765625 3136.44091796875 69.06993103027344 8684.45703125 71.08557891845703 22362.77734375 75.05533599853516 15593.6767578125 76.03939056396484 18657.833984375 81.06983184814453 13935.330078125 83.0604248046875 209252.234375 83.08561706542969 6246.740234375 84.04442596435547 604704.25 84.0808334350586 69425.9453125 85.02845764160156 11086.3994140625 85.10124206542969 11198.384765625 88.07575988769531 10809.12109375 91.5252685546875 2873.427734375 91.577392578125 2788.395751953125 92.9073486328125 2964.785888671875 94.8326416015625 2836.5771484375 95.08565521240234 18360.626953125 96.04452514648438 5396.5146484375 96.64372253417969 3189.681640625 97.1012191772461 4997.73193359375 101.07105255126953 88034.28125 101.31660461425781 2572.8603515625 102.05501556396484 23506.8515625 102.09139251708984 4954.0908203125 108.46170806884766 2989.572509765625 109.10140991210938 5007.92138671875 123.11676025390625 3881.07177734375 123.74551391601562 3525.423828125 124.03953552246094 4039.291748046875 129.06600952148438 25880.572265625 129.10240173339844 37530.3671875 130.05001831054688 288394.125 130.0863494873047 4673.9306640625 139.69151306152344 3163.205322265625 141.06607055664062 4904.880859375 142.05007934570312 3613.938720703125 147.07655334472656 287390.5 147.08200073242188 4324.35498046875 147.1129150390625 5687.2666015625 149.19741821289062 3146.087890625 152.03457641601562 3102.168212890625 169.0606689453125 6850.94873046875 170.04507446289062 21051.0859375 186.0875244140625 25593.462890625 187.0714569091797 55644.15625 204.09800720214844 22229.208984375 216.036865234375 3391.747314453125 227.3866729736328 3490.517578125 233.17510986328125 3315.644287109375 239.23736572265625 10742.53515625 254.04031372070312 2889.23876953125 256.229736328125 3325.579833984375 256.2547912597656 6359.87841796875 256.26373291015625 230821.671875 256.2726745605469 4833.99755859375 268.2637939453125 6067.15283203125 272.40185546875 3173.029296875 292.12115478515625 3267.933349609375 296.2585754394531 35039.37890625 297.2900085449219 3309.643798828125 310.27459716796875 5070.9423828125 322.2748718261719 10131.63671875 322.67987060546875 3429.029296875 329.4526062011719 2889.75 333.888671875 3074.43212890625 338.4120178222656 3340.479736328125 339.3012390136719 24848.298828125 342.9674377441406 3268.486328125 349.3227233886719 4278.583984375 367.2957458496094 135821.5 367.3318176269531 3879.49365234375 424.31732177734375 5099.02734375 442.30084228515625 5227.41552734375 442.32806396484375 3035.11669921875 442.3640441894531 27495.669921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF4 PEPMASS=442.327527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF4 SCANS=2062 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-0f89-9601200000-de58c7cfe6ac3262c100 MS2_EXPLAINED_INTENSITY=0.7845 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.053836822509766 2906.24853515625 51.224365234375 3441.908203125 51.98123550415039 2657.385009765625 54.39582443237305 2554.123779296875 55.05432891845703 2779.32421875 56.049556732177734 30918.16796875 56.274776458740234 3000.39404296875 57.06995391845703 31590.05859375 57.81501388549805 3717.615966796875 58.043949127197266 2831.934326171875 61.84025955200195 2836.9228515625 63.3534049987793 2636.0615234375 67.05426788330078 10592.30078125 67.31995391845703 2812.472900390625 69.06995391845703 3017.693115234375 69.27495574951172 2888.22314453125 70.02882385253906 19694.34375 71.08560943603516 21483.48046875 73.37212371826172 2908.887939453125 74.02374267578125 3196.308837890625 76.03937530517578 8280.123046875 76.10314178466797 2882.303466796875 81.06997680664062 15879.2890625 83.08557891845703 6198.76953125 84.04444122314453 423983.125 85.02841186523438 8640.419921875 85.10122680664062 14578.48828125 87.05362701416016 2918.55419921875 87.05535888671875 84608.890625 88.03932189941406 13463.087890625 88.05870056152344 13629.5537109375 88.1362075805664 3200.40966796875 91.46406555175781 2982.84619140625 91.55469512939453 3188.510498046875 95.08558654785156 20070.0703125 96.04450988769531 6241.2490234375 97.10127258300781 7104.0380859375 102.05508422851562 300022.59375 109.10131072998047 5392.06396484375 110.39556121826172 2847.456787109375 113.07097625732422 4061.368408203125 124.03952026367188 12875.541015625 124.12007904052734 3101.20556640625 130.05006408691406 52697.10546875 130.96258544921875 2990.020263671875 133.0609130859375 12992.326171875 133.93728637695312 2959.1171875 141.06594848632812 5909.31884765625 148.0605926513672 110739.96875 159.07679748535156 5289.35498046875 168.3531951904297 2838.380859375 170.0449676513672 8108.2666015625 187.07151794433594 16775.55078125 193.4811248779297 2870.7607421875 205.0819549560547 12292.8974609375 207.97897338867188 3037.28564453125 209.15196228027344 3284.55908203125 213.7527618408203 3035.56494140625 224.60581970214844 3143.075927734375 239.23721313476562 11635.25390625 240.2406463623047 9679.7314453125 256.93408203125 3141.423095703125 268.26348876953125 6684.5009765625 278.6490173339844 2896.91748046875 296.25885009765625 21585.375 304.62152099609375 3008.816650390625 310.25006103515625 3437.52587890625 326.2886047363281 4374.44091796875 340.2851867675781 12545.5869140625 354.2835388183594 24932.654296875 368.27972412109375 74366.421875 380.2992248535156 25005.97265625 443.3345642089844 228059.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF5 PEPMASS=443.311646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF5 SCANS=2039 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-0f89-8911300000-d66bb27b330085feb27a MS2_EXPLAINED_INTENSITY=0.8112 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.50437927246094 3289.425537109375 55.05433654785156 3435.978271484375 56.04954147338867 27817.388671875 56.41761779785156 3355.946044921875 56.605323791503906 2844.9638671875 57.069942474365234 35941.97265625 66.45950317382812 2644.05615234375 67.05425262451172 7482.85009765625 67.37330627441406 3063.37841796875 69.06998443603516 4470.009765625 69.90544891357422 2768.026611328125 71.08557891845703 21167.478515625 76.03933715820312 4242.1962890625 78.069580078125 3090.252685546875 80.0140380859375 2802.996337890625 81.06993103027344 11577.55859375 83.08563232421875 6233.55810546875 84.04443359375 454168.46875 84.08084869384766 10207.0185546875 85.01238250732422 3246.788330078125 85.02848052978516 9188.298828125 85.08417510986328 3044.15625 85.10124206542969 12199.90625 95.08563995361328 14646.0498046875 96.0444564819336 3621.3681640625 97.10139465332031 2857.323486328125 102.05197143554688 3291.74853515625 102.05506134033203 308389.375 108.0730209350586 3457.09423828125 108.28153991699219 2772.177978515625 109.10123443603516 6860.9287109375 122.967041015625 3386.93798828125 123.116943359375 3392.896240234375 124.03946685791016 4890.7978515625 129.10235595703125 3255.361328125 130.05001831054688 73645.625 139.5977020263672 2948.6826171875 141.06605529785156 5785.9873046875 142.44873046875 3203.05712890625 148.05661010742188 5324.9755859375 148.06056213378906 185100.828125 148.0644073486328 5818.55126953125 150.45640563964844 3210.734130859375 152.06289672851562 3076.287841796875 170.0447998046875 13397.61328125 180.8757781982422 2742.86181640625 187.0714569091797 19197.01171875 196.18186950683594 3477.566650390625 205.08203125 21361.705078125 209.8291778564453 3313.996337890625 239.23721313476562 14925.201171875 247.90304565429688 3342.917236328125 255.6856689453125 3313.651611328125 265.22601318359375 3391.185791015625 268.2638854980469 15786.3828125 296.25848388671875 28283.4765625 340.28509521484375 18912.19140625 348.6502990722656 3237.350341796875 368.2796630859375 61470.86328125 380.7723083496094 2762.801513671875 443.3345031738281 256273.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF6 PEPMASS=443.311584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF6 SCANS=2169 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-000l-9101300000-f9a69c8e326070a464f3 MS2_EXPLAINED_INTENSITY=0.7594 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.968772888183594 2710.632568359375 52.48866653442383 2654.60595703125 55.054256439208984 3265.535400390625 57.0699577331543 20458.88671875 62.77128982543945 2875.51708984375 67.05427551269531 3309.3203125 70.02883911132812 24889.97265625 71.060546875 3628.991943359375 71.0855941772461 6787.69677734375 81.0699462890625 6379.072265625 84.04443359375 27453.6171875 84.08086395263672 4513.07080078125 85.10124969482422 5160.08984375 87.05530548095703 5002.71728515625 88.03937530517578 332153.15625 90.05502319335938 47756.19140625 95.08562469482422 11610.203125 99.05538940429688 6573.99609375 100.61210632324219 2658.776123046875 102.05500793457031 21101.494140625 114.07752990722656 3139.52392578125 123.02299499511719 2575.4951171875 123.292724609375 3136.314453125 124.03945922851562 23545.4921875 128.06385803222656 3254.389404296875 128.4442901611328 2901.73193359375 130.04991149902344 3257.621826171875 148.06060791015625 7829.013671875 159.0764923095703 6172.697265625 170.04493713378906 5459.01708984375 182.9627227783203 3251.06982421875 187.07135009765625 3527.947509765625 202.0767364501953 2832.880859375 205.0821533203125 6942.169921875 207.15042114257812 2602.0419921875 207.64527893066406 2880.822021484375 209.5572052001953 3037.802490234375 231.1020050048828 3056.272216796875 239.2373809814453 3269.040283203125 266.8762512207031 3422.3984375 310.2747802734375 6155.927734375 321.22747802734375 3194.314697265625 326.2690124511719 6951.51318359375 354.2642822265625 60014.28125 379.2955322265625 4105.18994140625 380.2973937988281 3004.477783203125 402.83843994140625 2853.886962890625 420.0660705566406 2771.4287109375 443.3345947265625 171411.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF7 PEPMASS=457.327301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF7 SCANS=2254 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-0f89-9602000000-a68dfc5c9c245e7a41c7 MS2_EXPLAINED_INTENSITY=0.9403 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.00251007080078 2854.209228515625 52.895423889160156 3123.06787109375 56.04954147338867 35682.703125 57.06995391845703 14416.783203125 58.06471252441406 3154.814697265625 60.10809326171875 3356.223876953125 61.428504943847656 2826.382080078125 67.05424499511719 5202.4365234375 71.08558654785156 14330.07421875 81.06989288330078 7895.466796875 84.04444122314453 477989.875 84.08089447021484 4559.8837890625 85.02840423583984 15586.0361328125 85.0478286743164 4704.99853515625 85.10124206542969 4745.80859375 85.65611267089844 3215.117431640625 90.0550308227539 24261.75 92.99594116210938 2794.19140625 95.085693359375 8171.9375 102.0550765991211 399756.90625 109.10150909423828 2920.691162109375 130.050048828125 9326.66015625 132.14781188964844 2810.217041015625 135.69210815429688 3044.95166015625 148.06056213378906 53448.3046875 155.0816192626953 3356.529541015625 159.0653839111328 3043.961181640625 169.0139617919922 2643.8603515625 194.47747802734375 2768.056640625 201.0874481201172 6896.2314453125 203.9518280029297 3006.48046875 206.0252685546875 2839.678466796875 219.09783935546875 3000.327392578125 253.0107421875 3143.572509765625 281.4632873535156 3531.72265625 310.2750244140625 8804.880859375 340.2850036621094 28580.220703125 367.8970947265625 2953.9970703125 368.27984619140625 126037.0234375 368.2945251464844 5851.43994140625 396.49798583984375 2981.768798828125 456.7356872558594 2918.151123046875 457.3089904785156 7077.41943359375 457.3323059082031 3552.491455078125 457.3507385253906 20333.646484375 474.12835693359375 3179.136474609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF8 PEPMASS=457.32724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF8 SCANS=2199 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-000t-5912000000-0804d34720fed44549fc MS2_EXPLAINED_INTENSITY=0.9076 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04960632324219 8544.5 57.069976806640625 12097.849609375 62.199283599853516 3021.925537109375 62.293609619140625 2979.49169921875 65.84266662597656 3006.93505859375 69.06988525390625 4581.56201171875 69.54205322265625 2928.294921875 70.06524658203125 2867.4228515625 70.8455581665039 2878.09130859375 71.08564758300781 3661.11181640625 71.84138488769531 2968.531005859375 80.26055145263672 3000.0380859375 83.02721405029297 3150.108154296875 83.06044006347656 5858.12890625 84.0444564819336 156311.421875 84.08088684082031 6220.70166015625 85.02842712402344 6115.30712890625 85.10123443603516 3160.532958984375 102.05509185791016 64999.77734375 106.90138244628906 2858.15625 122.23673248291016 2786.553466796875 125.67778015136719 2664.406982421875 130.05006408691406 55963.4921875 137.8435821533203 2786.735595703125 147.07664489746094 3312.368408203125 148.0605926513672 268902.34375 161.57363891601562 2912.834716796875 211.5655517578125 3167.639892578125 219.097900390625 13027.7685546875 227.38507080078125 3051.51416015625 236.03404235839844 3165.935302734375 257.26751708984375 5139.794921875 270.0047302246094 3148.810791015625 282.279541015625 20882.21484375 310.2743835449219 93176.3671875 353.64447021484375 2601.1884765625 405.9566345214844 3425.684814453125 457.3500671386719 19590.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWF9 PEPMASS=456.343179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWF9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWF9 SCANS=2116 ADDUCT=[M+H]+ EXACTMASS=455.33592 FORMULA=C24H45N3O5 SPLASH=splash10-001i-9331000000-e31bc25f11bad1bedf80 MS2_EXPLAINED_INTENSITY=0.943 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 32386.9765625 56.22000503540039 2820.02197265625 57.06992721557617 34825.5078125 60.81144714355469 3482.54296875 61.51491165161133 2880.122802734375 62.57218933105469 2862.89599609375 64.68106079101562 2957.783203125 65.9549789428711 3091.2666015625 66.55707550048828 2644.854736328125 67.05425262451172 6892.64794921875 69.06998443603516 5830.80078125 69.14238739013672 2981.72705078125 70.38985443115234 2834.1328125 71.0855484008789 14672.875 71.41532897949219 3199.96630859375 71.44874572753906 2538.0224609375 72.16991424560547 2989.126953125 72.7488784790039 3197.640869140625 73.57555389404297 3146.85498046875 74.06009674072266 8860.8466796875 77.64984893798828 3087.973388671875 81.06988525390625 8036.15625 82.0650634765625 3429.596923828125 83.0604019165039 322652.4375 83.08555603027344 6860.349609375 83.59606170654297 3504.223876953125 84.04109191894531 3876.7431640625 84.0444107055664 625370.4375 84.08078002929688 32444.12109375 85.02847290039062 13986.986328125 85.10120391845703 7013.841796875 87.74556732177734 2800.8271484375 88.07575988769531 16265.8232421875 88.53467559814453 2877.52490234375 90.05500793457031 52979.2578125 92.78962707519531 3110.98046875 94.9063491821289 3003.429443359375 95.0855484008789 16556.658203125 97.10123443603516 4013.127197265625 98.56194305419922 3066.578369140625 98.76763916015625 2977.2705078125 101.07103729248047 77900.7109375 102.0550537109375 11536.1064453125 102.0915298461914 7259.10107421875 105.7462387084961 3779.368408203125 109.1012191772461 3425.762939453125 109.96559143066406 3066.958740234375 111.87467193603516 2917.475341796875 112.13077545166016 3785.924560546875 116.10692596435547 3459.3447265625 117.0937728881836 3322.116943359375 129.0659637451172 35549.6015625 129.1022491455078 14184.322265625 130.0500030517578 137953.40625 134.9290008544922 2912.490234375 138.2950439453125 2896.968994140625 145.63914489746094 2957.928466796875 146.2973175048828 3253.7177734375 147.0726318359375 3980.263671875 147.07650756835938 124027.3671875 154.09780883789062 4909.921875 155.08163452148438 12550.544921875 166.1425018310547 2926.421630859375 200.1031036376953 26374.908203125 201.08712768554688 47445.22265625 218.94259643554688 3033.17578125 223.2344512939453 3087.84716796875 223.7397003173828 2778.10107421875 239.23739624023438 5532.564453125 245.775634765625 2865.26123046875 246.92127990722656 2941.75927734375 256.26373291015625 321309.21875 287.498046875 2962.0517578125 288.2672119140625 3837.660400390625 288.77508544921875 3076.35302734375 291.4173889160156 3146.877685546875 294.2791748046875 5077.34326171875 297.2906799316406 4662.41064453125 322.2747802734375 8317.095703125 339.3008117675781 28838.986328125 353.3092956542969 2966.390869140625 367.29571533203125 211559.671875 367.3310241699219 4639.9052734375 368.3001403808594 3596.982421875 456.37982177734375 7533.6484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFA PEPMASS=385.305849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(2)21(27)22-17-20(25)26/h18H,3-17H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1 INCHIAUX=XTRNBQIUOIMLIW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFA SCANS=2049 ADDUCT=[M+H]+ EXACTMASS=384.29881 FORMULA=C21H40N2O4 SPLASH=splash10-001i-7900000000-a5a66fa01758eec3376e MS2_EXPLAINED_INTENSITY=0.9276 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.56705856323242 3065.1982421875 52.19709396362305 2560.336181640625 52.30735778808594 2878.300537109375 55.05430603027344 3763.713623046875 56.049556732177734 8830.2080078125 56.1259651184082 2731.178955078125 57.069942474365234 29923.59765625 59.556121826171875 2760.2587890625 62.09304428100586 2878.558349609375 67.05427551269531 7798.2529296875 69.07006072998047 4943.3408203125 71.08557891845703 20128.677734375 73.29409790039062 3066.75048828125 74.51880645751953 2710.370361328125 74.87125396728516 2923.973388671875 77.73886108398438 2731.960693359375 78.60684967041016 3832.44970703125 81.068603515625 2552.85546875 81.06988525390625 15079.8271484375 83.06040954589844 72409.5546875 83.0856704711914 7035.0400390625 84.04279327392578 3507.292724609375 84.04442596435547 310524.59375 84.08082580566406 13777.513671875 84.9384994506836 2885.55615234375 85.10122680664062 6244.095703125 95.08562469482422 15194.2490234375 97.10133361816406 4112.8408203125 101.0710678100586 27656.013671875 102.05504608154297 13258.35546875 113.088134765625 2660.04052734375 129.0628662109375 3421.043701171875 129.06361389160156 1872.1395263671875 129.0660400390625 126860.953125 129.10235595703125 3723.87060546875 130.04696655273438 3372.741943359375 130.05001831054688 356386.59375 135.89077758789062 3126.09130859375 146.18858337402344 3269.135498046875 147.07652282714844 104506.4921875 156.0768585205078 3578.053466796875 196.14407348632812 2868.395751953125 205.97149658203125 2914.298828125 210.8567352294922 2695.258056640625 239.23719787597656 14442.5029296875 243.3795166015625 2803.06005859375 256.2638854980469 14209.3515625 296.18499755859375 2870.3984375 367.2957763671875 6250.494140625 385.30682373046875 12897.7490234375 385.3424987792969 6858.0224609375 387.7076721191406 2827.459228515625 403.429443359375 3567.78759765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFB PEPMASS=465.343486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C25H44N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)28-20(2)24(31)29-22(25(32)33)17-21-18-26-19-27-21/h18-20,22H,3-17H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=IPFPDTTZGNPNGM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFB SCANS=1921 ADDUCT=[M+H]+ EXACTMASS=464.33626 FORMULA=C25H44N4O4 SPLASH=splash10-03di-2902200000-cdb0cc78c03cec44cc31 MS2_EXPLAINED_INTENSITY=0.8531 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.70496368408203 48660.8203125 56.04957580566406 38939.109375 57.06996154785156 54727.49609375 61.20011520385742 6163.72900390625 62.17265319824219 5931.27783203125 67.05423736572266 14135.67578125 68.04953002929688 23845.96875 69.06990814208984 8472.7392578125 71.08552551269531 24260.041015625 76.0238265991211 6094.4736328125 81.04481506347656 43544.2734375 81.06990814208984 17609.126953125 82.05266571044922 20786.5078125 83.06043243408203 510992.53125 83.08565521240234 7738.47119140625 85.101318359375 9602.109375 88.92802429199219 9644.5869140625 89.05975341796875 11182.08203125 90.24506378173828 6718.4228515625 93.04480743408203 359242.96875 93.04669952392578 13569.779296875 94.8434829711914 6402.4619140625 95.06047058105469 261154.84375 95.06242370605469 9418.7822265625 95.08554077148438 16293.3623046875 108.57083129882812 6554.8818359375 110.0712661743164 4313636.0 110.07617950439453 17925.154296875 110.07769775390625 10829.21875 111.05526733398438 26953.31640625 111.07476043701172 8721.7294921875 111.3177719116211 7143.9140625 112.48702239990234 5919.501953125 115.00054931640625 6450.1123046875 115.7628173828125 8230.716796875 119.05823516845703 6553.1845703125 121.0399169921875 9638.8046875 127.52738189697266 6095.24658203125 136.0871124267578 37995.6640625 138.0664825439453 13040.974609375 140.77786254882812 6769.78759765625 151.3109588623047 6765.78955078125 156.07257080078125 8150.60986328125 156.07688903808594 770006.5625 156.08045959472656 6427.56884765625 161.67672729492188 7095.068359375 164.30294799804688 6599.7919921875 166.06121826171875 12076.533203125 171.5615692138672 6536.0263671875 178.44100952148438 8581.7724609375 181.10842895507812 45112.625 192.07730102539062 10162.33203125 195.78582763671875 6485.4189453125 209.10354614257812 57953.32421875 227.11404418945312 150459.625 261.45928955078125 6269.35546875 294.3757629394531 8512.537109375 305.63421630859375 6309.5244140625 316.93389892578125 7024.28173828125 324.7593078613281 6178.072265625 332.3062438964844 21188.818359375 348.30120849609375 543572.1875 376.29620361328125 784298.1875 394.30645751953125 25901.4609375 447.3334655761719 81180.5 451.71142578125 6837.01171875 465.3110046386719 18706.052734375 465.3172302246094 16841.466796875 465.34381103515625 1119466.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFC PEPMASS=441.36857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFC SCANS=3221 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-000i-9102000000-8442d17f2d9595d00e1c MS2_EXPLAINED_INTENSITY=0.9532 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.187923431396484 6205.75244140625 50.82505416870117 5957.248046875 55.05430603027344 6875.505859375 56.74347686767578 6242.359375 57.069915771484375 29472.05859375 67.05421447753906 8116.78466796875 68.22944641113281 6710.03173828125 68.40625762939453 6636.8740234375 68.87687683105469 6218.95703125 69.0699234008789 181217.546875 71.08556365966797 21805.251953125 74.1863021850586 8077.79296875 81.06983184814453 7862.40966796875 85.10123443603516 7106.5498046875 86.09332275390625 10769.5107421875 86.09644317626953 1915914.75 90.0550765991211 11301.748046875 95.08556365966797 12124.7822265625 109.10124969482422 7588.05908203125 118.08209991455078 6286.3349609375 125.78024291992188 6898.46875 132.10203552246094 245488.8125 132.1053466796875 11292.431640625 134.43017578125 7006.45703125 138.57199096679688 9190.3330078125 157.13397216796875 16218.8427734375 174.21603393554688 6415.70703125 179.896484375 9307.20703125 180.51785278320312 7688.18310546875 188.82138061523438 7002.4853515625 199.67723083496094 7007.462890625 203.13931274414062 25515.015625 206.17747497558594 6577.0361328125 218.0421142578125 6733.787109375 258.2210388183594 6999.25 282.2791748046875 47649.8984375 310.2742919921875 233156.421875 311.26806640625 6935.35595703125 324.31402587890625 12236.2890625 324.3262634277344 270868.9375 352.3212890625 126694.9765625 400.0112609863281 7402.06494140625 441.2974548339844 8421.4599609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFD PEPMASS=456.379526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(29)27-21(2)24(30)28-22(25(31)32)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=OZABHMXKDVPIMP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFD SCANS=1771 ADDUCT=[M+H]+ EXACTMASS=455.37231 FORMULA=C25H49N3O4 SPLASH=splash10-053r-9700700000-4cd723f9db00d175cb2e MS2_EXPLAINED_INTENSITY=0.6687 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.708988189697266 25305.408203125 51.80451965332031 2779.526123046875 54.6978874206543 2835.53271484375 55.0543212890625 3092.03564453125 55.16764450073242 2921.32421875 55.40578079223633 2908.08837890625 56.04953384399414 8646.9404296875 57.06991195678711 18187.400390625 59.81021499633789 2642.408203125 60.88491439819336 2764.004638671875 61.619117736816406 3059.543212890625 64.78250885009766 2734.907958984375 65.05801391601562 2806.29638671875 67.05437469482422 5635.12548828125 69.05748748779297 2981.4619140625 71.00017547607422 2952.480224609375 71.0375747680664 2760.13720703125 71.08563995361328 11307.669921875 81.06999969482422 3294.897705078125 84.08081817626953 585116.3125 85.0648422241211 6810.21240234375 85.10130310058594 3611.63525390625 88.07828521728516 3384.40185546875 95.08564758300781 6453.544921875 96.01617431640625 2879.266357421875 97.8086929321289 3349.3681640625 101.10739135742188 4052.282958984375 101.96873474121094 3029.068603515625 111.0917739868164 3893.916259765625 112.07588195800781 3723.43115234375 128.5330810546875 2956.062255859375 129.10238647460938 149752.703125 130.08639526367188 185932.390625 138.26617431640625 3015.113037109375 147.11294555664062 259241.515625 162.72946166992188 2964.20751953125 200.13946533203125 7072.5517578125 203.54190063476562 3304.91552734375 210.13975524902344 3013.28466796875 211.04051208496094 3237.138671875 218.15008544921875 25761.8984375 310.2746887207031 8631.9541015625 310.3828430175781 3172.700439453125 312.3607177734375 3710.241455078125 325.0694885253906 3519.286865234375 352.05364990234375 3166.814697265625 367.3321533203125 7640.87548828125 378.7130126953125 3060.186279296875 385.34320068359375 11402.5703125 438.3699035644531 8611.8251953125 456.31500244140625 9826.2451171875 456.3377380371094 4166.8466796875 456.3798522949219 563823.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFE PEPMASS=456.379583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(29)27-21(2)24(30)28-22(25(31)32)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=OZABHMXKDVPIMP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFE SCANS=1821 ADDUCT=[M+H]+ EXACTMASS=455.37231 FORMULA=C25H49N3O4 SPLASH=splash10-003r-9601200000-fb9acffde71a5b08a882 MS2_EXPLAINED_INTENSITY=0.8792 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.708953857421875 24694.92578125 55.05424499511719 6322.16015625 56.04951858520508 40065.1171875 57.06993865966797 43189.81640625 67.05426025390625 38155.48828125 69.06993103027344 30250.7890625 69.70348358154297 4836.08984375 70.06517028808594 12409.203125 71.08561706542969 26106.5 81.06993103027344 9652.25 84.0444564819336 6186.658203125 84.08078002929688 2361245.0 84.08395385742188 12898.09765625 85.06483459472656 11478.64453125 85.10120391845703 10391.7265625 86.40939331054688 5587.63427734375 87.9095687866211 5323.28076171875 91.36864471435547 5489.412109375 93.43646240234375 4984.8359375 94.06511688232422 8563.51953125 94.53645324707031 4871.47216796875 95.08558654785156 20732.400390625 101.10742950439453 61993.359375 102.09143829345703 6509.30029296875 102.74346160888672 5421.73388671875 109.10140991210938 7263.544921875 110.0965805053711 6856.05859375 111.09188842773438 34580.66796875 111.7563705444336 5762.603515625 112.07579040527344 33324.234375 121.83866119384766 6109.337890625 129.10238647460938 1686462.0 129.10772705078125 10091.0966796875 129.1085662841797 8213.916015625 130.0863800048828 79014.9609375 137.53814697265625 5296.0849609375 139.2582244873047 5322.29541015625 147.11293029785156 78627.9375 158.6830596923828 5096.01171875 175.91708374023438 4758.28369140625 179.80059814453125 5406.8310546875 192.05445861816406 5170.37548828125 199.88705444335938 4746.55517578125 200.1395721435547 6428.16064453125 201.12351989746094 8757.0986328125 201.30189514160156 4566.3779296875 218.15011596679688 34477.6640625 238.25338745117188 6908.05712890625 256.2640686035156 5978.03369140625 273.97357177734375 6102.83935546875 322.3115234375 7413.27978515625 349.3216857910156 81290.703125 352.0696716308594 6057.24462890625 365.0604248046875 5507.294921875 367.33221435546875 408593.65625 367.34771728515625 6661.52001953125 378.05450439453125 5395.42431640625 385.3430480957031 31660.17578125 402.9623718261719 5465.4794921875 438.3695373535156 28319.4296875 439.35321044921875 13570.328125 456.35845947265625 9347.29296875 456.3798828125 565136.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFF PEPMASS=475.352732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFF SCANS=3121 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00di-1901100000-797b3141c2fd8ce27260 MS2_EXPLAINED_INTENSITY=0.8571 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.816871643066406 5911.7783203125 54.36198806762695 2957.42724609375 57.06996154785156 10695.6220703125 60.80958938598633 3002.558349609375 68.258056640625 3010.2373046875 68.80358123779297 2920.702392578125 69.0335922241211 3062.82861328125 69.47419738769531 2537.300048828125 69.58464050292969 3033.947509765625 70.06519317626953 2950.900146484375 71.0855712890625 2780.96826171875 77.66096496582031 3466.23828125 78.31109619140625 2638.132568359375 79.34228515625 2647.500732421875 81.06989288330078 4410.7607421875 85.10116577148438 3433.279541015625 86.09649658203125 6764.8017578125 87.77071380615234 2599.04833984375 90.05500793457031 5438.0771484375 90.3221435546875 3156.81103515625 91.05426788330078 35043.48828125 91.09637451171875 2825.503662109375 91.97270965576172 3035.796630859375 92.05765533447266 10817.58203125 93.06991577148438 21466.93359375 95.08570098876953 5096.15283203125 96.04441833496094 10383.22265625 98.85811614990234 2681.060791015625 99.64707946777344 3108.953369140625 101.59734344482422 3232.21044921875 102.52967834472656 3160.102783203125 103.00601196289062 2578.289794921875 103.05432891845703 67978.9375 105.00457000732422 3147.741455078125 111.3382339477539 2874.34765625 118.42945098876953 2906.271728515625 120.08087158203125 1075232.0 120.0858383178711 5164.7275390625 120.0866928100586 3824.637939453125 126.05497741699219 4456.4677734375 136.24290466308594 3058.26123046875 138.0550994873047 24213.63671875 139.05838012695312 4836.12646484375 166.08641052246094 6408.94677734375 169.56820678710938 2858.38671875 169.98304748535156 2867.451904296875 223.81268310546875 3305.7978515625 237.12339782714844 4128.0068359375 261.7642822265625 2871.75634765625 310.274169921875 5703.544921875 348.63018798828125 3063.689453125 358.310546875 67011.2265625 363.1725158691406 3888.065185546875 366.5806884765625 2839.372314453125 376.2833557128906 6372.55859375 386.30560302734375 51254.328125 414.5849609375 2966.068359375 434.13885498046875 3015.5322265625 440.0667724609375 2864.6728515625 447.6448669433594 3129.705078125 475.350830078125 132286.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFG PEPMASS=475.352812 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFG SCANS=3034 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00xr-1901000000-289d2b25e83446602ba6 MS2_EXPLAINED_INTENSITY=0.9425 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.62030792236328 2953.41552734375 51.51446533203125 2976.53564453125 51.8599967956543 3091.780517578125 55.05429458618164 6157.00146484375 56.90321350097656 2760.096435546875 57.069969177246094 12813.2392578125 69.03356170654297 4748.09521484375 71.08553314208984 3925.365234375 77.39117431640625 2637.524169921875 81.0699234008789 4340.12744140625 82.11677551269531 3353.088623046875 83.08557891845703 2703.951171875 85.10127258300781 5348.9619140625 86.09656524658203 3943.55322265625 91.05427551269531 44602.01953125 92.05772399902344 14112.0419921875 93.06999206542969 3951.572998046875 95.08567810058594 5875.171875 96.04442596435547 8608.28125 101.08494567871094 3200.748046875 103.05436706542969 22528.521484375 107.04939270019531 9798.111328125 110.060302734375 3968.3857421875 117.61752319335938 3262.49267578125 120.0809326171875 379116.71875 126.0550765991211 3356.464599609375 127.40341186523438 2901.272705078125 131.04933166503906 15097.9052734375 138.05511474609375 19236.720703125 139.05859375 5211.634765625 149.0598602294922 3796.827880859375 152.07078552246094 6093.8173828125 158.3610076904297 2756.43310546875 166.0863800048828 275265.875 168.0655975341797 2903.31640625 237.12374877929688 9497.421875 249.75430297851562 2934.124267578125 251.0384979248047 3056.3544921875 251.0463409423828 3713.700927734375 282.2795715332031 24079.041015625 310.2742919921875 121454.375 369.1241455078125 2837.375244140625 380.7763366699219 3355.542724609375 475.35125732421875 21206.693359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFH PEPMASS=425.337418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFH SCANS=2666 ADDUCT=[M+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-00di-9002000000-6ed9caf8429ff2c1a2f7 MS2_EXPLAINED_INTENSITY=0.9506 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426788330078 3380.71533203125 57.069923400878906 15156.9501953125 60.515289306640625 2831.172607421875 67.05431365966797 5846.7041015625 69.28057861328125 2695.882080078125 69.91040802001953 3132.559814453125 70.04988098144531 5683.57275390625 70.06156158447266 3871.616943359375 70.0621109008789 3197.8037109375 70.06514739990234 1679114.875 70.06792449951172 8207.4541015625 70.06993865966797 3157.139892578125 70.08130645751953 3938.396484375 71.06852722167969 3016.800048828125 71.08562469482422 5906.50244140625 72.08087158203125 17177.94140625 73.68326568603516 3070.274169921875 81.0699462890625 5179.7705078125 84.5871810913086 3278.1396484375 85.10115051269531 4751.0712890625 89.05986785888672 4168.28076171875 90.97671508789062 7348.23583984375 91.21829986572266 2643.752685546875 95.08552551269531 6555.89404296875 105.0699234008789 13436.228515625 112.08553314208984 2798.0400390625 121.06497192382812 5015.7392578125 129.910400390625 2850.90869140625 130.06515502929688 4702.30859375 132.0808563232422 8990.5498046875 134.3404541015625 2730.811767578125 142.06546020507812 3589.509033203125 154.1124267578125 3051.783447265625 159.0917205810547 22591.736328125 170.0601043701172 4692.853515625 187.08665466308594 9719.814453125 187.10789489746094 37423.53515625 190.8718719482422 2760.361572265625 220.93460083007812 6219.09521484375 224.18612670898438 2886.630615234375 280.3096008300781 3020.165283203125 308.2951354980469 257588.484375 308.3072814941406 5167.34716796875 332.7851257324219 2974.18017578125 336.2710876464844 3649.728515625 336.2900085449219 181171.546875 365.18768310546875 3339.311767578125 366.30877685546875 3003.046630859375 397.3216247558594 5934.380859375 402.7348327636719 3490.848876953125 425.21466064453125 3893.333251953125 425.3216552734375 2908.363525390625 425.3377380371094 17471.138671875 447.0082702636719 3183.409912109375 447.9175720214844 4061.83935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFI PEPMASS=442.364095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFI SCANS=1616 ADDUCT=[M+NH3+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-003r-9601200000-b57896765389a655088a MS2_EXPLAINED_INTENSITY=0.8643 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05431365966797 6662.83154296875 56.04955291748047 27270.07421875 57.0699577331543 32526.634765625 62.832679748535156 3577.00390625 64.33377075195312 3383.3671875 64.49162292480469 3679.5908203125 67.0543212890625 33811.08984375 69.06993865966797 22059.29296875 70.06523132324219 9609.4873046875 71.08564758300781 18918.177734375 79.58415222167969 3718.9501953125 81.06990814208984 15956.408203125 83.0855712890625 5461.81689453125 84.07649993896484 4268.99462890625 84.07701110839844 4137.61279296875 84.080810546875 1677647.875 84.08406829833984 11729.12890625 85.0648193359375 7907.958984375 85.1011962890625 9542.9560546875 85.67327117919922 3375.517333984375 95.04923248291016 4896.7919921875 95.08576965332031 17310.37890625 95.94258880615234 3991.0390625 101.10745239257812 26658.84375 111.09196472167969 16797.486328125 111.60552215576172 3295.1435546875 112.07572937011719 23660.853515625 117.74493408203125 3757.619140625 123.34185028076172 3444.317626953125 124.30636596679688 3420.783447265625 125.80950927734375 3456.285400390625 129.09454345703125 3612.678466796875 129.09591674804688 3750.09814453125 129.1024169921875 1316479.375 129.10879516601562 9786.736328125 130.4954833984375 3485.328125 137.72561645507812 3168.61865234375 156.9508056640625 3809.097412109375 157.96200561523438 3407.65625 160.7195281982422 3440.720703125 169.0973663330078 4267.8779296875 187.10801696777344 21446.720703125 204.1344757080078 44231.09765625 211.6123504638672 3466.24169921875 238.25303649902344 6819.77490234375 243.3355255126953 5208.634765625 310.5455017089844 3672.990478515625 322.3106384277344 15056.6064453125 330.78106689453125 3431.738037109375 349.3218078613281 65064.8125 367.3323059082031 332201.4375 367.3479919433594 5297.6708984375 368.3355712890625 3552.16650390625 411.4484558105469 3654.54248046875 424.3529968261719 21540.951171875 425.3382568359375 14221.62109375 442.30120849609375 9890.3583984375 442.3643493652344 470810.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFJ PEPMASS=415.316724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)23-18(2)21(27)24-19(17-25)22(28)29/h18-19,25H,3-17H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=ZJBMCAILIWAVKK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFJ SCANS=2203 ADDUCT=[M+H]+ EXACTMASS=414.30937 FORMULA=C22H42N2O5 SPLASH=splash10-00di-9003000000-7b04923c1b72cb50abf8 MS2_EXPLAINED_INTENSITY=0.9341 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.120079040527344 2620.97412109375 54.53179168701172 2575.067626953125 56.04954528808594 56990.76171875 56.7237434387207 2672.435546875 57.03351974487305 13198.0439453125 57.06991958618164 28020.251953125 57.230716705322266 2762.314453125 58.0651969909668 8341.8544921875 60.04448318481445 3485.64111328125 62.062721252441406 3502.883544921875 67.05428314208984 6074.07177734375 67.11660766601562 2889.2021484375 71.08562469482422 17688.025390625 74.06008911132812 540169.8125 75.04413604736328 7880.59033203125 78.90946197509766 2823.061279296875 80.01141357421875 3287.26123046875 81.0699234008789 11882.6279296875 83.0854721069336 5131.2158203125 84.04447937011719 18365.541015625 85.10126495361328 7018.41162109375 95.08560180664062 11678.8095703125 98.08116912841797 2803.107666015625 98.24793243408203 2677.5556640625 99.75064849853516 2756.20849609375 102.05500030517578 7826.9716796875 106.79182434082031 2599.500732421875 120.06563568115234 6316.51513671875 129.54501342773438 2588.50634765625 130.04994201660156 6715.43896484375 130.98422241210938 2566.78857421875 149.40399169921875 2853.96484375 159.07656860351562 21226.798828125 170.89801025390625 3177.359619140625 171.60739135742188 3259.41748046875 177.08714294433594 15808.09375 209.22471618652344 3325.60302734375 218.05084228515625 2864.247802734375 221.39593505859375 2805.0576171875 248.50277709960938 3292.82958984375 282.27947998046875 3202.35009765625 294.2795715332031 7044.62890625 296.2589416503906 6428.36181640625 312.2900085449219 117024.1953125 321.4336242675781 3024.44775390625 322.2743835449219 11005.888671875 327.7715759277344 3290.451904296875 337.9612121582031 2826.18310546875 340.2849426269531 89096.4609375 340.2983703613281 3379.356201171875 397.3064880371094 47693.3359375 415.282470703125 9627.45703125 433.0660095214844 2944.463134765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFK PEPMASS=415.316766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)23-18(2)21(27)24-19(17-25)22(28)29/h18-19,25H,3-17H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=ZJBMCAILIWAVKK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFK SCANS=2154 ADDUCT=[M+H]+ EXACTMASS=414.30937 FORMULA=C22H42N2O5 SPLASH=splash10-0aba-6905000000-95e6c7955d7e4d8274f4 MS2_EXPLAINED_INTENSITY=0.8221 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.45795822143555 2779.520263671875 55.043365478515625 2663.368896484375 55.715415954589844 2773.328125 56.0495719909668 15837.7236328125 57.033607482910156 4351.30126953125 57.06996536254883 12332.9072265625 59.65378189086914 2419.92822265625 60.044456481933594 14513.53125 67.22583770751953 2642.641357421875 68.91181182861328 3126.7666015625 69.04484558105469 3012.6357421875 70.02883911132812 3200.398193359375 71.08562469482422 9493.7626953125 73.30218505859375 2459.406494140625 74.06007385253906 36912.77734375 80.36369323730469 2554.47021484375 81.06993103027344 4585.1171875 84.04449462890625 19461.150390625 85.10120391845703 3268.6376953125 86.48873901367188 3070.75732421875 92.97928619384766 2866.3974609375 95.08563995361328 7422.4931640625 96.27728271484375 2762.0546875 102.05504608154297 25127.830078125 105.14579772949219 2973.58203125 109.72367095947266 2670.82861328125 119.08584594726562 4139.74462890625 120.06568145751953 50375.87109375 122.4024658203125 2634.790283203125 126.39855194091797 2636.67236328125 130.05006408691406 30788.0859375 147.6016082763672 2668.227294921875 154.8495635986328 3102.930419921875 156.74118041992188 2718.9248046875 159.07656860351562 98042.3125 166.908447265625 2694.28369140625 168.45233154296875 2853.179443359375 174.90382385253906 3111.451904296875 177.0876007080078 2758.67333984375 239.23709106445312 3112.646728515625 248.63543701171875 3226.46240234375 277.1240234375 2521.547119140625 296.25897216796875 9512.953125 305.93170166015625 3092.73486328125 310.27435302734375 7209.5966796875 316.3467712402344 2644.92919921875 326.269287109375 5228.17041015625 347.4104309082031 2621.6435546875 359.127685546875 2951.2666015625 372.19329833984375 2951.85009765625 374.6567687988281 2993.643798828125 397.2889709472656 3352.5771484375 397.3062438964844 102408.796875 404.5985107421875 2962.369384765625 415.2833557128906 18114.77734375 420.90118408203125 3391.314208984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFL PEPMASS=429.332533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFL SCANS=2399 ADDUCT=[M+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9003000000-7b7d65f5a83b25389401 MS2_EXPLAINED_INTENSITY=0.9138 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.5697021484375 2708.0205078125 52.08609390258789 3352.115966796875 56.049564361572266 54907.86328125 57.0335578918457 8163.322265625 57.069942474365234 27426.171875 57.85187911987305 3036.497314453125 58.06523132324219 6549.66748046875 62.88307189941406 2765.03564453125 62.995338439941406 3100.492919921875 65.4251708984375 2825.79345703125 67.0542984008789 12805.978515625 67.25386047363281 2660.0830078125 69.0699462890625 4881.97509765625 69.26969146728516 2778.5673828125 70.06517791748047 12841.548828125 71.08560180664062 17105.41796875 74.06010437011719 552738.25 75.04411315917969 5659.287109375 77.5691909790039 3088.156005859375 80.08152770996094 2694.030029296875 81.06995391845703 6702.45166015625 84.04442596435547 6601.64599609375 84.08087158203125 14557.7763671875 85.10125732421875 9257.73828125 85.44281768798828 3379.178955078125 90.05498504638672 15970.3076171875 93.28076934814453 2792.013427734375 94.52896118164062 2846.045166015625 95.08563995361328 9110.666015625 120.06566619873047 13205.255859375 127.08679962158203 3382.480224609375 129.1026611328125 4477.94970703125 130.05007934570312 4244.95751953125 134.76596069335938 2751.18798828125 142.72930908203125 3084.48876953125 145.0973358154297 4132.0244140625 152.9446258544922 2833.7939453125 154.3717803955078 3296.569580078125 161.37171936035156 2919.239013671875 166.86642456054688 2966.966796875 173.0922393798828 9391.0009765625 187.0310516357422 2669.04443359375 191.10281372070312 10653.666015625 192.16558837890625 2750.253173828125 214.66517639160156 3132.629150390625 223.29017639160156 3578.283935546875 226.40245056152344 2827.907470703125 227.6443328857422 3085.010498046875 230.0124969482422 2814.944580078125 244.1042022705078 3215.47314453125 279.2872314453125 3190.776611328125 294.2790832519531 4609.0595703125 296.258544921875 8515.052734375 298.11297607421875 2841.39501953125 305.34716796875 3058.769775390625 310.2745056152344 10960.607421875 312.29010009765625 124955.9453125 314.4403381347656 2742.133544921875 322.2742614746094 16270.642578125 340.28497314453125 112856.7890625 370.9700622558594 3408.248046875 411.3219909667969 38023.86328125 429.3185119628906 21246.33984375 429.3345947265625 3359.521728515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFM PEPMASS=411.321852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFM SCANS=2511 ADDUCT=[M-H2O+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9002000000-b0899319d18dffe46f4a MS2_EXPLAINED_INTENSITY=0.9568 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06995391845703 15269.4619140625 67.05429077148438 4012.2314453125 68.04952239990234 3160.73291015625 70.06221008300781 3989.248291015625 70.06514739990234 1479756.0 70.06753540039062 8490.22265625 71.08556365966797 10042.0283203125 76.21224212646484 3356.68310546875 79.05437469482422 3158.230224609375 81.0699462890625 7107.20849609375 84.08086395263672 4360.74658203125 85.10122680664062 5198.626953125 93.83293151855469 3101.859130859375 95.08557891845703 6267.96728515625 97.10131072998047 4052.009033203125 98.09317779541016 3188.3427734375 98.09654235839844 7250.35595703125 120.33634185791016 3008.3515625 122.53759765625 3253.0732421875 127.37564849853516 3360.860595703125 132.25050354003906 2773.257568359375 134.5858154296875 2723.5625 137.76315307617188 3250.903076171875 149.70156860351562 3216.072998046875 151.6062469482422 2840.160400390625 156.07696533203125 3744.265869140625 161.09620666503906 3710.521484375 173.09226989746094 48297.08203125 193.14315795898438 3247.384765625 197.54478454589844 3164.27294921875 286.5111083984375 3329.921142578125 308.2951354980469 225719.890625 318.8692321777344 3367.9228515625 336.2900390625 122415.34375 369.1284484863281 3335.668701171875 394.2556457519531 3170.211669921875 411.3226318359375 9599.923828125 411.360107421875 12476.9033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFN PEPMASS=514.364197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C30H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(34)32-23(2)29(35)33-27(30(36)37)21-24-22-31-26-19-17-16-18-25(24)26/h16-19,22-23,27,31H,3-15,20-21H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t23-,27-/m0/s1 INCHIAUX=QQOWMKCNBJOCJX-HOFKKMOUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFN SCANS=2824 ADDUCT=[M+H]+ EXACTMASS=513.35666 FORMULA=C30H47N3O4 SPLASH=splash10-0a4i-1901000000-e897325d4a13df0d7406 MS2_EXPLAINED_INTENSITY=0.8863 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.58163833618164 2685.0 57.069915771484375 5501.1484375 57.34822463989258 2456.2841796875 58.94031524658203 2697.8349609375 60.862548828125 3057.653076171875 65.96599578857422 2799.6142578125 68.29463195800781 3050.287353515625 71.08562469482422 3916.826416015625 81.06990051269531 3940.64306640625 84.08079528808594 7112.78271484375 85.10121154785156 5048.96484375 87.0440673828125 3631.590576171875 89.05976104736328 9629.4130859375 89.25849151611328 3297.081787109375 91.05426788330078 5953.68798828125 94.08894348144531 2806.370361328125 95.57598114013672 2983.17919921875 99.32645416259766 3251.76220703125 103.25816345214844 2846.040771484375 105.06993103027344 17865.265625 106.07331848144531 5470.48388671875 111.1839370727539 3303.814453125 113.50482177734375 2937.989501953125 117.05755615234375 7072.728515625 118.06533813476562 4551.17138671875 121.06486511230469 3858.392578125 122.34749603271484 3049.4580078125 122.4326171875 3010.497802734375 129.10215759277344 4806.00390625 130.06520080566406 41602.7890625 130.2160186767578 3053.21240234375 132.08090209960938 76136.75 133.0859375 4560.81689453125 142.06515502929688 14507.62109375 144.0809783935547 8118.90771484375 146.0601348876953 8121.203125 155.27880859375 2861.047607421875 159.0917510986328 236982.953125 160.07577514648438 11020.884765625 162.53475952148438 2661.650390625 169.07623291015625 11283.2666015625 170.06007385253906 17009.033203125 181.90640258789062 2921.603759765625 182.72491455078125 2873.400146484375 187.0867156982422 26523.154296875 188.0708465576172 17935.40625 234.36813354492188 3000.052978515625 254.84341430664062 2865.166015625 280.3278503417969 3182.6171875 289.1669921875 3127.2978515625 311.80145263671875 2758.5126953125 321.793701171875 2883.52294921875 367.0408935546875 4197.78076171875 379.26934814453125 2802.706787109375 397.3215637207031 65812.046875 407.3043212890625 3031.741455078125 425.316650390625 39557.47265625 441.3053283691406 2809.669921875 499.1383972167969 3173.375 514.3334350585938 4824.33251953125 519.33544921875 3241.664306640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFO PEPMASS=491.348267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFO SCANS=2342 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-000i-3900000000-346d11ca49b79b7688e0 MS2_EXPLAINED_INTENSITY=0.9282 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06996536254883 12064.2294921875 59.04924392700195 3552.990966796875 60.96797180175781 3337.156494140625 70.06520080566406 148028.65625 71.08563232421875 6918.33056640625 73.02838134765625 3259.75341796875 75.8454360961914 2938.30029296875 77.70152282714844 2983.61328125 79.05428314208984 5862.4638671875 80.66551971435547 2966.652587890625 81.06993103027344 6780.59765625 81.0831298828125 3128.37451171875 83.51506805419922 2922.62744140625 85.10124206542969 4158.72314453125 85.46539306640625 2992.29052734375 86.23384857177734 2962.35693359375 89.05978393554688 8429.7734375 90.05503845214844 10604.40625 91.05168151855469 4464.29541015625 91.05216217041016 3867.40966796875 91.0543212890625 343986.0625 93.06997680664062 3569.440185546875 94.06536102294922 3287.100830078125 94.54767608642578 3046.517333984375 95.04917907714844 3464.69384765625 95.08564758300781 11879.3173828125 98.15999603271484 2934.240234375 103.05426025390625 4214.0634765625 105.070068359375 35772.6875 105.28351593017578 2964.993896484375 106.07335662841797 3266.4033203125 107.04916381835938 8051.1962890625 108.08089447021484 3619.220947265625 109.06486511230469 5350.67431640625 110.07147979736328 18472.41015625 118.06524658203125 14048.771484375 119.0493392944336 200271.640625 121.06499481201172 12331.15625 123.04446411132812 3487.185546875 126.48231506347656 3372.9248046875 127.40557098388672 2868.635498046875 127.57232666015625 2880.12841796875 133.0861053466797 11802.66796875 136.07583618164062 1276556.625 136.082763671875 4860.05126953125 137.0791473388672 4811.62939453125 142.74749755859375 3166.00537109375 156.07705688476562 6657.54931640625 190.82598876953125 2796.9228515625 203.69146728515625 3061.6787109375 220.8640594482422 3410.849365234375 229.59271240234375 2918.906982421875 253.11859130859375 13573.07421875 284.3399963378906 3296.492919921875 294.0839538574219 3294.278076171875 308.2954406738281 10378.181640625 336.29010009765625 11066.408203125 361.93402099609375 3262.813720703125 364.3699035644531 3098.0224609375 374.3057556152344 138614.953125 400.4654235839844 2980.666748046875 402.3007507324219 62382.6484375 405.439208984375 3411.3544921875 473.3476867675781 6201.61083984375 491.3598937988281 62544.84375 500.1129455566406 3190.77734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFP PEPMASS=491.348267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFP SCANS=2784 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-00di-1900000000-7781b2c2b2dff08bd67c MS2_EXPLAINED_INTENSITY=0.9195 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 5962.9658203125 60.044456481933594 32580.203125 66.99897003173828 2721.951171875 70.02900695800781 2920.11767578125 70.06520080566406 6947.0244140625 71.08564758300781 3315.980224609375 71.70339965820312 2759.92138671875 76.02159881591797 4432.62890625 78.9100112915039 2901.824462890625 79.95288848876953 2653.370361328125 89.05973052978516 13234.154296875 89.29517364501953 2602.439453125 91.05431365966797 6617.3671875 93.06995391845703 9508.5693359375 95.04928588867188 3693.348876953125 100.21913146972656 2528.899658203125 103.05435180664062 28104.9140625 104.9600830078125 2606.0908203125 105.06999969482422 38007.703125 106.04995727539062 4068.269775390625 110.07140350341797 6330.80224609375 115.85513305664062 2675.081787109375 120.08096313476562 473814.40625 121.06489562988281 7954.66259765625 121.08450317382812 3694.113525390625 131.9815216064453 2735.398193359375 133.08615112304688 9426.71875 133.36683654785156 2915.94189453125 135.56690979003906 2698.334716796875 143.3489532470703 2991.082275390625 144.08090209960938 3029.497802734375 166.08642578125 32783.39453125 177.11212158203125 4622.423828125 206.8587188720703 3511.03173828125 235.10794067382812 9310.39453125 253.1185302734375 4392.25732421875 269.1539611816406 3354.708251953125 319.5086975097656 2879.760009765625 326.2693176269531 4374.158203125 344.85137939453125 2899.128173828125 358.3105163574219 17781.455078125 358.60498046875 2893.312255859375 386.30621337890625 11025.6044921875 473.33782958984375 18979.05859375 491.3606872558594 3749.46240234375 513.6200561523438 2973.798095703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFQ PEPMASS=491.348083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFQ SCANS=2723 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-02mi-4900000000-225b3f63c9732d5412d4 MS2_EXPLAINED_INTENSITY=0.9382 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.1137809753418 3000.676513671875 53.53669357299805 3324.16845703125 57.069950103759766 15821.923828125 59.04921340942383 5728.9453125 60.04302978515625 3283.353271484375 60.04446029663086 240705.328125 60.57361602783203 3126.0732421875 63.28819274902344 3071.6904296875 64.56578063964844 3012.95458984375 64.67044067382812 2960.133544921875 65.06214904785156 2781.707275390625 67.56266021728516 3217.921630859375 69.0699462890625 3886.896728515625 69.76565551757812 3534.05859375 70.06524658203125 3184.733154296875 71.0061264038086 2745.98095703125 71.08561706542969 6173.94482421875 71.91016387939453 2884.628173828125 73.02848815917969 2803.541748046875 74.19281768798828 2928.17822265625 74.31365966796875 2847.35986328125 77.8915786743164 3145.759521484375 79.05433654785156 5444.548828125 79.27848815917969 2707.943359375 81.07000732421875 3829.25830078125 83.0855484008789 3604.361572265625 85.10126495361328 3534.916259765625 87.04421997070312 3351.123046875 89.05982208251953 13817.6103515625 90.64289093017578 2711.9912109375 91.05435943603516 8854.9951171875 93.0699234008789 6139.69873046875 96.21244049072266 2590.33203125 103.05431365966797 29219.24609375 105.06997680664062 43657.1796875 120.08094024658203 383824.625 121.06501007080078 8216.705078125 131.04922485351562 6988.4814453125 133.08616638183594 8058.56591796875 140.24407958984375 2695.482666015625 144.08094787597656 10317.8251953125 149.0598907470703 5336.2822265625 166.0816650390625 6619.8173828125 166.08639526367188 253573.203125 166.09107971191406 5240.17919921875 171.6585693359375 2890.346435546875 207.11306762695312 10182.49609375 235.10794067382812 5178.5498046875 253.1183624267578 15852.6416015625 260.3642578125 2874.8251953125 279.21533203125 2869.4951171875 298.2743835449219 19317.427734375 326.2692565917969 51513.375 356.1589050292969 3047.878662109375 443.3993835449219 2760.7353515625 473.33758544921875 31061.431640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFR PEPMASS=427.352999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFR SCANS=3027 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-000i-9001000000-037abd55ab8806a7278f MS2_EXPLAINED_INTENSITY=0.9446 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.35622787475586 3344.012939453125 54.8716926574707 3762.119140625 55.05430603027344 17216.27734375 55.789878845214844 3702.53271484375 56.45747756958008 3384.7900390625 57.057373046875 3710.0400390625 57.06993865966797 29973.884765625 61.59372329711914 4289.41943359375 61.88349533081055 3639.99951171875 66.46894073486328 3588.169189453125 67.0542984008789 9194.08203125 69.06993865966797 89901.578125 71.08555603027344 17812.25390625 72.0808334350586 227035.421875 73.64041137695312 4465.6455078125 75.18396759033203 3804.983154296875 76.84520721435547 3402.2939453125 81.06998443603516 9875.423828125 81.2918701171875 4058.580810546875 85.10124969482422 6649.8017578125 86.09296417236328 4744.8330078125 86.09331512451172 4927.67333984375 86.0964584350586 1451909.125 86.0995101928711 5767.66064453125 87.09976196289062 4846.83056640625 94.45064544677734 3894.189697265625 95.08561706542969 8914.0224609375 103.5694808959961 3522.260986328125 106.3713150024414 3650.86572265625 109.10128784179688 4410.29931640625 113.98768615722656 4041.358642578125 115.37806701660156 4188.36669921875 116.02931213378906 4092.253173828125 116.96195220947266 4014.58447265625 118.08634948730469 12088.8779296875 127.75896453857422 3626.530517578125 128.24896240234375 3769.763916015625 132.10205078125 22975.6953125 139.11175537109375 5846.30029296875 143.1181640625 5541.83544921875 143.96630859375 3917.194580078125 146.11610412597656 3778.758056640625 153.67347717285156 3767.659912109375 158.95120239257812 3859.476806640625 189.1235809326172 15321.123046875 203.1280059814453 16818.263671875 206.29640197753906 3729.27587890625 214.96044921875 3653.286865234375 239.2376251220703 6914.2568359375 246.76158142089844 3499.244140625 268.51983642578125 4056.87744140625 275.8202819824219 3774.48486328125 296.259033203125 5827.66064453125 310.2746276855469 12760.5625 310.3112487792969 15703.9951171875 319.72430419921875 3692.45654296875 322.1905212402344 3631.428466796875 324.3264465332031 215863.625 334.58026123046875 3526.91796875 338.3056640625 18968.376953125 352.3213806152344 124115.9140625 427.3372802734375 4573.84619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFS PEPMASS=427.353178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFS SCANS=2927 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-0019-9511000000-c36d63f308c5c79fe811 MS2_EXPLAINED_INTENSITY=0.9672 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.779632568359375 5068.00927734375 55.054283142089844 32586.634765625 55.934722900390625 5904.2412109375 57.0699348449707 85811.2265625 58.763641357421875 6960.9384765625 60.82258605957031 5939.81884765625 66.8218002319336 5647.1025390625 67.05429077148438 23454.013671875 69.06993865966797 52674.30078125 71.08558654785156 75899.2890625 72.08081817626953 300091.53125 75.05530548095703 18565.607421875 75.72364807128906 6353.38818359375 81.06990814208984 24035.197265625 83.08554077148438 15761.1044921875 85.10124206542969 37204.08203125 86.09646606445312 913462.4375 89.2067642211914 5985.11865234375 95.08558654785156 43406.75390625 97.10123443603516 8940.048828125 104.37181854248047 5046.3779296875 109.1012954711914 18688.193359375 118.0864028930664 157357.328125 121.06806182861328 4913.65185546875 121.10124969482422 6335.3369140625 128.85491943359375 5715.58349609375 132.10205078125 538426.9375 139.1119842529297 7599.58642578125 141.55670166015625 5876.00341796875 143.11798095703125 117574.9609375 171.11297607421875 14930.1748046875 189.12342834472656 71130.3125 202.88746643066406 6500.8828125 203.12820434570312 7971.1337890625 206.65280151367188 5573.22021484375 225.4065399169922 5536.03564453125 232.20111083984375 6291.53466796875 239.23709106445312 52491.1796875 240.12081909179688 6932.3515625 268.2637939453125 55027.7578125 282.27911376953125 32623.400390625 296.2585754394531 140935.140625 310.27435302734375 180270.171875 313.17376708984375 6186.13916015625 326.4891357421875 5435.71875 328.1564636230469 4887.1396484375 338.3047180175781 7301.0283203125 348.9019775390625 5153.85693359375 422.9622497558594 5916.4755859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFT PEPMASS=527.391666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C26H50N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(34)31-20(16-15-18-30-26(28)29)24(35)32-21(25(36)37)19-22(27)33/h20-21H,2-19H2,1H3,(H2,27,33)(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t20-,21-/m0/s1 INCHIAUX=NHQZTEZMFZHDFB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFT SCANS=1457 ADDUCT=[M+H]+ EXACTMASS=526.38427 FORMULA=C26H50N6O5 SPLASH=splash10-004i-7400090000-d3baf5611a340b3eac2b MS2_EXPLAINED_INTENSITY=0.5563 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 23984.869140625 58.06520080566406 6514.79736328125 58.5992317199707 36088.73828125 60.05569076538086 27373.578125 60.79132080078125 2956.9326171875 60.96139144897461 3206.28466796875 67.05431365966797 7856.9150390625 68.04953002929688 7331.568359375 68.70914459228516 3229.16748046875 68.93021392822266 2696.784912109375 70.02880096435547 21165.8671875 70.06520080566406 293688.25 71.04920959472656 19678.2421875 71.08560943603516 22413.056640625 72.08084869384766 31929.369140625 74.02368927001953 4012.17919921875 76.2186279296875 3041.20947265625 80.33872985839844 3744.37841796875 81.06993103027344 11468.7763671875 83.08557891845703 4230.55517578125 85.07608032226562 5375.470703125 85.10121154785156 8539.30078125 87.05537414550781 59740.9765625 88.03939056396484 26254.748046875 88.51276397705078 3303.687255859375 92.6669921875 2908.508544921875 92.83001708984375 3244.32373046875 95.06050109863281 28222.20703125 95.08560943603516 13514.6455078125 96.04446411132812 4653.017578125 97.07620239257812 26637.859375 98.02377319335938 4887.96142578125 98.06015014648438 6317.41259765625 103.3128890991211 3042.09130859375 106.52854919433594 2696.244384765625 109.10135650634766 6238.978515625 110.07140350341797 4587.80419921875 112.08711242675781 94456.8515625 113.07118225097656 5225.78271484375 114.10283660888672 21861.740234375 115.05016326904297 3665.17333984375 115.08678436279297 41921.67578125 116.07078552246094 36276.046875 121.06483459472656 2839.22705078125 125.0708999633789 3619.823486328125 125.58539581298828 3549.781005859375 130.0976104736328 20627.015625 133.0609130859375 14386.1318359375 133.30958557128906 3066.055419921875 140.08218383789062 4599.583984375 147.7531280517578 3754.322265625 149.51016235351562 3158.88720703125 151.08702087402344 3302.312255859375 152.070556640625 3921.478515625 153.84671020507812 2988.8623046875 157.1085205078125 5769.42041015625 158.09255981445312 29141.646484375 168.06556701660156 3061.923828125 169.20904541015625 3569.445556640625 174.2106170654297 3347.815185546875 175.11911010742188 49618.37890625 183.12411499023438 3625.261962890625 195.07664489746094 6098.0595703125 196.06051635742188 4762.81396484375 196.0718994140625 12690.47265625 197.16636657714844 3462.628662109375 209.1038360595703 4716.85693359375 210.08737182617188 3857.459716796875 212.10348510742188 5149.287109375 213.0869903564453 6094.1435546875 225.35345458984375 3105.02880859375 243.54525756835938 3207.8125 246.6347198486328 3029.8115234375 255.10841369628906 3560.2314453125 256.263916015625 18137.78125 258.27947998046875 15338.201171875 270.3158264160156 12722.8359375 272.1359558105469 7233.57958984375 353.2802734375 3837.37646484375 354.30126953125 7406.3251953125 354.33837890625 3034.832275390625 378.31182861328125 4564.33935546875 395.3375244140625 18007.728515625 413.3492126464844 28449.697265625 509.3807373046875 6312.58544921875 510.3651428222656 44929.25 512.1422729492188 3140.26708984375 527.3920288085938 845766.4375 528.3955688476562 18329.087890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFU PEPMASS=528.375671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C26H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)30-20(16-15-18-29-26(27)28)24(35)31-21(25(36)37)19-23(33)34/h20-21H,2-19H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)(H4,27,28,29)/t20-,21-/m0/s1 INCHIAUX=NIWKTYHIRMPMMB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFU SCANS=1557 ADDUCT=[M+H]+ EXACTMASS=527.36828 FORMULA=C26H49N5O6 SPLASH=splash10-004i-8400090000-ca0755d0f20c667ea313 MS2_EXPLAINED_INTENSITY=0.5545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 17892.72265625 57.78581619262695 2767.888671875 58.70857238769531 33386.44921875 58.710716247558594 4225.56884765625 60.029052734375 3457.37060546875 60.055694580078125 29713.1171875 61.72541046142578 3350.962646484375 61.85282897949219 3024.168701171875 64.25782012939453 2653.204345703125 67.05424499511719 14058.8046875 68.04954528808594 6607.576171875 69.06990051269531 4337.4853515625 69.11746215820312 3264.44140625 69.72322845458984 2905.9423828125 70.0288314819336 3771.530029296875 70.06403350830078 1895.103271484375 70.06517791748047 342698.21875 71.04922485351562 22669.462890625 71.06851196289062 5635.06689453125 71.08562469482422 22099.640625 72.08084869384766 32594.6328125 74.12054443359375 3222.71826171875 76.3950424194336 3060.915283203125 81.06990814208984 9365.720703125 85.07612609863281 7403.2802734375 85.1012191772461 7454.744140625 86.90812683105469 2586.853515625 87.04423522949219 3091.171630859375 87.05525970458984 5365.30322265625 88.03936004638672 44070.4375 88.07573699951172 6995.21044921875 89.05973052978516 10688.826171875 93.07001495361328 3026.827392578125 93.18888854980469 2849.58935546875 93.79020690917969 2893.5537109375 95.05900573730469 3102.984130859375 95.06046295166016 36101.34375 95.08560943603516 13481.1259765625 97.07608032226562 30588.369140625 98.06005096435547 12116.9033203125 105.07014465332031 7172.1083984375 106.21046447753906 3033.1611328125 111.23924255371094 3154.204833984375 112.08708953857422 104139.53125 113.07100677490234 7840.23583984375 114.102783203125 29719.66796875 114.2762451171875 2920.218994140625 115.08434295654297 3843.86767578125 115.08674621582031 40808.4765625 115.28385925292969 3245.021728515625 116.0182113647461 2853.041748046875 116.07080841064453 40592.92578125 116.5108871459961 3708.856689453125 125.07101440429688 3431.2080078125 130.0976104736328 24495.966796875 133.08612060546875 7518.3037109375 140.0818634033203 5020.3720703125 157.1082763671875 3566.277099609375 158.0559539794922 5114.59423828125 158.09249877929688 33114.61328125 175.00115966796875 2954.859619140625 175.11911010742188 40162.13671875 196.0719451904297 3324.059326171875 202.3553466796875 2826.452392578125 205.29437255859375 2879.593505859375 230.11343383789062 6005.17578125 256.2641296386719 15444.970703125 273.1194152832031 10363.99609375 334.3224792480469 3724.523193359375 354.30059814453125 6810.24755859375 370.2448425292969 3400.84912109375 371.2286682128906 4899.47412109375 378.3111572265625 5674.41357421875 395.3384094238281 31390.763671875 396.341552734375 4097.88671875 413.3487548828125 20481.986328125 433.083740234375 3640.628662109375 450.4554443359375 2933.860595703125 510.36590576171875 5058.6591796875 528.37548828125 741642.9375 528.3950805664062 52793.296875 528.4229736328125 4568.21923828125 528.427734375 4022.60595703125 529.3796997070312 17694.748046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFV PEPMASS=542.391296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C27H51N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(33)31-21(16-15-20-30-27(28)29)25(36)32-22(26(37)38)18-19-24(34)35/h21-22H,2-20H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)(H4,28,29,30)/t21-,22-/m0/s1 INCHIAUX=SHEJZPREWIOVIY-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFV SCANS=1541 ADDUCT=[M+H]+ EXACTMASS=541.38393 FORMULA=C27H51N5O6 SPLASH=splash10-0006-7400090000-b9c79dd83578d865adc9 MS2_EXPLAINED_INTENSITY=0.5717 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.051517486572266 3691.5625 60.05569839477539 57175.703125 60.2658805847168 68712.53125 60.26803207397461 4186.95751953125 63.824485778808594 3469.216064453125 67.05426788330078 17323.6484375 67.39264678955078 4010.312255859375 68.04952239990234 12457.6552734375 69.07000732421875 15538.751953125 70.065185546875 684034.125 71.04920196533203 33282.6015625 71.06852722167969 11313.7724609375 71.08560180664062 28936.353515625 72.08084869384766 53648.02734375 73.7723159790039 3595.970947265625 77.37554168701172 4537.3681640625 79.00094604492188 3873.11083984375 80.04955291748047 4090.039306640625 81.06993865966797 23699.638671875 82.1603775024414 3792.6982421875 82.39484405517578 4289.85498046875 83.08558654785156 10920.927734375 84.0444564819336 257139.46875 84.08086395263672 21776.841796875 85.02843475341797 7357.96630859375 85.07611846923828 16917.31640625 85.10126495361328 11549.705078125 88.07571411132812 13984.0966796875 95.05868530273438 5815.26416015625 95.06048583984375 60977.2421875 95.08560180664062 22097.986328125 95.33368682861328 4153.63623046875 96.04462432861328 4525.71044921875 97.07608795166016 39530.34765625 98.06015014648438 24320.5546875 99.00696563720703 3321.2333984375 99.04413604736328 6125.32958984375 102.05509185791016 134588.984375 103.52958679199219 4326.57861328125 105.06993103027344 11255.61328125 109.10127258300781 8651.3720703125 112.08708953857422 182427.265625 112.30780792236328 3537.269287109375 113.071044921875 20741.603515625 114.05514526367188 5966.72802734375 114.10270690917969 36095.56640625 115.08678436279297 82602.375 116.07079315185547 98878.2265625 123.11692810058594 4293.490234375 129.0661163330078 6707.1845703125 129.10244750976562 7255.94970703125 130.05001831054688 23072.513671875 130.0977020263672 37786.73046875 140.0819854736328 10198.455078125 140.60975646972656 3687.708251953125 141.06594848632812 7232.00439453125 148.06056213378906 12224.337890625 154.06137084960938 12101.658203125 157.10870361328125 8566.1259765625 158.0925750732422 73944.5703125 162.9978790283203 4090.090576171875 175.119140625 113985.7890625 176.1223907470703 4207.998046875 178.09751892089844 5484.3662109375 181.09735107421875 6415.634765625 182.08126831054688 6995.81201171875 216.52105712890625 3974.884765625 224.10336303710938 7237.08642578125 227.10301208496094 15712.6181640625 241.12875366210938 4228.13916015625 244.12936401367188 8696.3935546875 252.09815979003906 8976.076171875 256.2638244628906 29406.853515625 269.124267578125 4765.21240234375 270.1088562011719 4706.0517578125 287.1352844238281 14882.2587890625 310.31103515625 4180.41357421875 337.5791931152344 4318.0205078125 350.3170166015625 6619.0888671875 353.3167419433594 7873.5380859375 354.3007507324219 19914.646484375 368.2796325683594 5935.9306640625 378.3117370605469 14570.5322265625 390.377197265625 4372.8046875 395.3385314941406 34613.921875 413.34893798828125 51142.84765625 457.26617431640625 3508.9755859375 524.3809814453125 9011.3359375 542.3912963867188 1704016.75 542.447021484375 57835.4375 543.395263671875 38016.5703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFW PEPMASS=541.407294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C27H52N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(35)32-21(16-15-20-31-27(29)30)25(36)33-22(26(37)38)18-19-23(28)34/h21-22H,2-20H2,1H3,(H2,28,34)(H,32,35)(H,33,36)(H,37,38)(H4,29,30,31)/t21-,22-/m0/s1 INCHIAUX=AFQIDSHRALAFKX-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFW SCANS=1441 ADDUCT=[M+H]+ EXACTMASS=540.39992 FORMULA=C27H52N6O5 SPLASH=splash10-0006-8400090000-0b2401dec6fad47e8c43 MS2_EXPLAINED_INTENSITY=0.5867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567169189453 54312.73828125 60.15653991699219 66544.4375 60.16058349609375 9708.4091796875 61.30445098876953 3265.274169921875 63.366180419921875 3706.49560546875 67.05431365966797 15158.138671875 68.04954528808594 6730.671875 69.06998443603516 10663.4970703125 70.065185546875 629407.6875 71.0492172241211 37450.57421875 71.08560943603516 22886.576171875 72.0808334350586 59520.3046875 75.03813934326172 3382.256103515625 75.143798828125 3453.251953125 76.03314208984375 4190.70166015625 78.23767852783203 3415.854248046875 81.06993103027344 18610.083984375 82.06514739990234 4557.060546875 82.07616424560547 3774.466064453125 83.06043243408203 65457.03125 83.0855712890625 10943.3740234375 84.04444122314453 315401.96875 84.08081817626953 101937.46875 85.02845764160156 3747.063720703125 85.07611083984375 17010.298828125 85.10122680664062 12957.49609375 85.10347747802734 3566.609375 88.07573699951172 13552.880859375 95.06045532226562 52710.890625 95.08557891845703 15117.2802734375 97.07610321044922 50736.3046875 97.10131072998047 5185.40869140625 98.06010437011719 21842.306640625 101.07105255126953 44502.296875 102.05514526367188 7808.03173828125 109.1014404296875 8513.357421875 109.36001586914062 4114.1552734375 110.07146453857422 4011.1396484375 112.08706665039062 156424.78125 113.07113647460938 18314.076171875 114.10272979736328 48966.9140625 114.75226593017578 3771.870849609375 115.08676147460938 91729.984375 116.07078552246094 114999.2734375 116.38060760498047 3234.97265625 117.19791412353516 3711.400634765625 128.08209228515625 4159.7158203125 129.06591796875 5656.091796875 129.10231018066406 19122.302734375 130.05003356933594 96682.6484375 130.0976104736328 41416.16015625 133.08604431152344 4059.994873046875 133.09744262695312 5630.4765625 140.08203125 13667.43359375 147.0766143798828 31131.1640625 154.0612335205078 15835.1357421875 157.10862731933594 12169.40625 158.09254455566406 83935.6328125 160.95095825195312 3326.0576171875 167.54518127441406 3405.751708984375 175.11912536621094 107895.6171875 181.09735107421875 8398.7626953125 185.1034393310547 4770.42431640625 197.8356475830078 4212.76904296875 206.0858154296875 3570.048583984375 206.09254455566406 6273.26904296875 208.10824584960938 3835.5234375 215.29351806640625 3142.1591796875 224.10328674316406 6612.76416015625 225.7258758544922 3392.85595703125 227.102783203125 11196.2919921875 249.30116271972656 3545.77392578125 251.1143341064453 4245.88525390625 252.09835815429688 7064.46044921875 256.2638244628906 80351.6328125 256.2716064453125 6390.68603515625 269.1247863769531 11363.77734375 286.1513671875 9405.080078125 308.873779296875 3394.18798828125 350.3161926269531 3761.59033203125 353.3160095214844 5595.12109375 354.3005676269531 16945.56640625 361.8487243652344 3623.776123046875 367.2959899902344 12154.83984375 370.7903747558594 3931.514892578125 395.3382568359375 35248.1796875 396.3224792480469 8656.1923828125 413.3489074707031 65405.69921875 524.38134765625 18425.841796875 541.353271484375 10220.2861328125 541.4075317382812 1634737.0 541.4417724609375 149339.734375 541.4777221679688 4537.26611328125 542.4102172851562 19414.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFX PEPMASS=470.369965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(30)29-20(16-15-18-27-24(25)26)23(33)28-19-22(31)32/h20H,2-19H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H4,25,26,27)/t20-/m0/s1 INCHIAUX=ULEWETOBCUWUSB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFX SCANS=1734 ADDUCT=[M+H]+ EXACTMASS=469.3628 FORMULA=C24H47N5O4 SPLASH=splash10-00di-7500900000-7a70261040bdb3aae6c1 MS2_EXPLAINED_INTENSITY=0.5449 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.50336456298828 3428.503662109375 52.26347732543945 29449.666015625 55.054283142089844 6641.44873046875 57.06996536254883 39888.10546875 59.00973892211914 2760.50732421875 59.429969787597656 2706.84765625 59.74406433105469 2834.250244140625 60.05569839477539 30916.271484375 61.27377700805664 2664.605712890625 62.6912727355957 3093.21240234375 63.48154830932617 2952.397705078125 65.14189910888672 2852.593017578125 67.05425262451172 11360.73828125 67.65072631835938 2977.378662109375 68.04953002929688 3285.460205078125 68.26023864746094 2600.026123046875 69.06995391845703 7582.66162109375 70.065185546875 256138.984375 70.1183853149414 2706.985107421875 70.12010192871094 2922.492431640625 70.28292846679688 2890.107666015625 71.04917907714844 11129.271484375 71.08560180664062 22816.228515625 71.85092163085938 3065.52978515625 72.05438232421875 2487.544921875 72.080810546875 15690.5380859375 72.21129608154297 3149.931640625 72.48237609863281 2569.581787109375 72.72434997558594 2868.928955078125 73.06482696533203 2987.147216796875 74.93946838378906 2685.8447265625 81.06989288330078 12021.8984375 82.7231216430664 2942.31689453125 83.0855712890625 5472.2138671875 84.08084869384766 13880.6953125 85.07609558105469 4821.44970703125 85.10120391845703 12486.43359375 87.04415893554688 3866.41064453125 88.07575225830078 6146.36083984375 88.44217681884766 2672.296142578125 89.05974578857422 15888.5 89.59660339355469 3230.216796875 92.8549575805664 3046.705810546875 93.86091613769531 3572.103515625 95.06047821044922 15443.595703125 95.08557891845703 16761.841796875 97.07609558105469 11921.6240234375 98.06014251708984 6893.4814453125 100.05061340332031 16408.265625 105.06993865966797 11222.8388671875 106.07340240478516 3466.867919921875 108.21221160888672 2802.4140625 109.10125732421875 3053.3203125 110.0601577758789 4502.89892578125 110.07154846191406 3250.916748046875 112.08712005615234 62680.94140625 113.07100677490234 6080.93896484375 114.10273742675781 8423.494140625 115.08674621582031 35646.39453125 116.0707778930664 50364.83203125 121.06481170654297 5815.796875 127.0866928100586 4203.65087890625 129.1024169921875 10329.6015625 130.09768676757812 18505.78125 133.08615112304688 9268.890625 140.0819091796875 5717.55078125 141.96456909179688 2690.69873046875 152.08218383789062 4420.4853515625 155.08187866210938 4046.327392578125 156.0656280517578 6456.2919921875 158.092529296875 53998.5 160.1749267578125 2778.48486328125 162.7552032470703 2943.058349609375 164.6228485107422 3112.404296875 166.2950439453125 2754.37353515625 172.1083221435547 7156.69140625 173.09202575683594 16489.947265625 175.119140625 41111.28125 177.11190795898438 5519.591796875 198.0872802734375 5548.7939453125 215.11407470703125 11186.9169921875 232.14064025878906 3314.85888671875 235.8047332763672 3030.704833984375 239.23733520507812 4258.77490234375 256.26373291015625 9083.6171875 279.0963134765625 2891.62353515625 294.0295715332031 3097.5732421875 296.2585144042969 4075.201171875 314.4854736328125 2930.855224609375 395.33868408203125 6461.173828125 413.34967041015625 4634.75146484375 449.0899963378906 3281.94384765625 453.34442138671875 3408.81982421875 460.68695068359375 3110.119140625 470.3703918457031 691874.125 471.3740234375 6546.755859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFY PEPMASS=470.370178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(30)29-20(16-15-18-27-24(25)26)23(33)28-19-22(31)32/h20H,2-19H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H4,25,26,27)/t20-/m0/s1 INCHIAUX=ULEWETOBCUWUSB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFY SCANS=1584 ADDUCT=[M+H]+ EXACTMASS=469.3628 FORMULA=C24H47N5O4 SPLASH=splash10-00di-8400900000-3d98ab564f31af5a4e7c MS2_EXPLAINED_INTENSITY=0.5745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.26350402832031 42959.421875 54.23460388183594 3166.145263671875 55.029144287109375 2944.70703125 55.054283142089844 9189.4423828125 55.694759368896484 3333.23388671875 56.29841232299805 3089.636474609375 57.06995391845703 37933.78515625 59.44932174682617 2904.06982421875 60.0556755065918 20249.119140625 60.45038986206055 3340.084228515625 67.05430603027344 16269.0380859375 68.04957580566406 7142.55078125 68.7651138305664 2991.97705078125 69.07000732421875 8216.0810546875 70.06520080566406 448146.46875 71.04922485351562 31827.224609375 71.08557891845703 20011.552734375 72.05562591552734 4880.33642578125 72.08085632324219 40433.33984375 72.12439727783203 2979.061279296875 76.03939056396484 7064.76708984375 78.14097595214844 2966.783935546875 79.9017333984375 3564.28271484375 81.06999206542969 16269.22265625 81.5996322631836 2859.46923828125 81.89696502685547 3387.053955078125 81.95415496826172 3074.60498046875 82.10269165039062 3243.23779296875 83.08562469482422 8102.99365234375 84.08085632324219 19643.78125 85.03966522216797 4887.365234375 85.07611846923828 9446.90234375 85.10126495361328 13514.724609375 86.09649658203125 12814.6494140625 88.07575988769531 10496.0771484375 89.05979919433594 3962.836181640625 91.11699676513672 3334.139404296875 95.06048583984375 52695.80078125 95.0856704711914 17206.3515625 97.07611846923828 43379.56640625 98.06016540527344 21958.201171875 98.1768798828125 3557.398681640625 101.37748718261719 3184.909912109375 105.06998443603516 12801.888671875 108.54881286621094 2945.92919921875 109.07622528076172 5171.55419921875 109.10128784179688 6161.68505859375 110.06022644042969 15383.064453125 110.07132720947266 4046.61181640625 112.08708190917969 167418.125 113.07117462158203 8486.1279296875 114.10271453857422 23915.3828125 115.08678436279297 58552.21484375 116.07088470458984 13792.6259765625 124.54236602783203 3245.051025390625 127.08685302734375 3152.79833984375 129.10232543945312 6220.54736328125 129.56541442871094 2961.148681640625 130.09767150878906 21195.669921875 133.08602905273438 6568.3818359375 147.11289978027344 5564.85986328125 148.64768981933594 2991.77734375 150.70152282714844 2937.5556640625 152.0819091796875 5765.22216796875 155.08169555664062 4690.2080078125 156.06570434570312 32406.025390625 158.09275817871094 16035.220703125 170.1620330810547 2794.029052734375 172.1082305908203 21758.384765625 173.09226989746094 26301.201171875 175.11927795410156 10987.8203125 198.08758544921875 13469.9296875 215.1140899658203 27289.88671875 217.84263610839844 3616.2255859375 232.14120483398438 4101.3212890625 256.2637023925781 40041.265625 274.6168518066406 2892.3994140625 282.58404541015625 3301.619140625 300.6661376953125 3169.951416015625 324.961181640625 3179.114990234375 334.323486328125 3414.187255859375 350.3168640136719 5360.88330078125 353.3166809082031 3511.87890625 354.3006286621094 4447.8876953125 377.9207763671875 3463.453857421875 378.31182861328125 19149.412109375 395.33843994140625 27672.673828125 396.3221740722656 3765.25634765625 399.50799560546875 3250.735107421875 411.3224792480469 4679.978515625 413.3490905761719 11921.6865234375 452.3610534667969 3624.843505859375 453.3431396484375 8244.669921875 456.04937744140625 3232.97998046875 470.3704528808594 995970.0 471.37347412109375 10881.8759765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWFZ PEPMASS=550.407582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H51N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(36)34-23(16-15-18-32-28(29)30)26(37)35-24(27(38)39)19-22-20-31-21-33-22/h20-21,23-24H,2-19H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)(H4,29,30,32)/t23-,24-/m0/s1 INCHIAUX=UTMYMQNCOPSTEN-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWFZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWFZ SCANS=1332 ADDUCT=[M+H]+ EXACTMASS=549.40025 FORMULA=C28H51N7O4 SPLASH=splash10-0w29-5900170000-e91d14a3842230c5875f MS2_EXPLAINED_INTENSITY=0.6074 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.060462951660156 4870.56494140625 60.055667877197266 7669.90234375 61.15659713745117 11732.556640625 70.065185546875 93251.21875 72.0807876586914 7095.5283203125 76.78679656982422 3027.78564453125 78.4725570678711 2898.068359375 83.06046295166016 18325.68359375 83.53617858886719 3474.093994140625 89.05975341796875 4728.802734375 91.05406188964844 3422.765380859375 93.04481506347656 14223.16796875 95.06047821044922 19038.453125 95.08563995361328 4483.54736328125 97.07612609863281 7916.48974609375 101.93284606933594 2634.954345703125 105.06997680664062 6808.79345703125 110.07144165039062 187280.46875 112.08702087402344 16511.572265625 114.10279846191406 4148.0009765625 115.08676147460938 7207.25341796875 115.22308349609375 2785.4912109375 116.07079315185547 14766.8818359375 117.6979751586914 2864.185791015625 119.04930114746094 6570.5322265625 123.87569427490234 3115.30322265625 130.0975799560547 8313.8701171875 136.76156616210938 2986.416259765625 142.2052459716797 3055.793212890625 154.71401977539062 3396.115234375 156.07676696777344 18365.62890625 158.09266662597656 13393.7177734375 175.11923217773438 19246.146484375 177.0203857421875 3078.16796875 193.84832763671875 3012.3408203125 268.3445129394531 2837.1259765625 278.0680847167969 3059.942138671875 288.4584045410156 3018.7802734375 290.3398132324219 2813.70849609375 395.3385009765625 11780.7763671875 395.8865051269531 2988.597412109375 413.3493957519531 26979.31640625 417.9033508300781 2877.54736328125 420.9873352050781 3227.84228515625 444.8730773925781 3296.3037109375 496.4459228515625 3150.955810546875 532.3971557617188 5105.89794921875 533.3809814453125 3461.916259765625 550.3795776367188 6550.72412109375 550.407958984375 268030.96875 551.4122924804688 6031.88818359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG0 PEPMASS=526.431407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG0 SCANS=2077 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-05ci-9411020000-7fe44b297b7e14080b9f MS2_EXPLAINED_INTENSITY=0.8956 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.60069274902344 10927.6259765625 57.0699348449707 191717.03125 58.492637634277344 4750.64111328125 59.04920959472656 8228.8837890625 59.576133728027344 2907.555908203125 59.79024887084961 3252.419189453125 64.21638488769531 3412.785400390625 69.0699234008789 29489.109375 70.06513977050781 43866.7421875 71.04914093017578 4314.826171875 71.0855712890625 193166.9375 72.08085632324219 3948.494873046875 73.06484985351562 22203.83203125 74.27139282226562 4309.45361328125 79.10206604003906 3245.5849609375 81.929443359375 3285.755615234375 82.36639404296875 3338.772216796875 83.0855712890625 11045.814453125 84.37586212158203 4193.6591796875 85.1012191772461 99163.6640625 85.41860961914062 3400.233154296875 86.09640502929688 7372.02001953125 87.04412078857422 16295.5498046875 89.057861328125 6004.5283203125 89.05976104736328 350353.71875 89.06230926513672 4900.921875 92.74070739746094 3182.404052734375 94.29310607910156 3398.7392578125 97.1012954711914 8143.55712890625 99.11690521240234 11574.10546875 110.07133483886719 8824.8212890625 111.0747299194336 5147.6484375 111.1169204711914 14472.046875 112.08705139160156 15566.529296875 113.13256072998047 14486.3984375 115.08665466308594 3935.304443359375 116.07088470458984 4193.318359375 117.091064453125 14149.369140625 118.05541229248047 3793.73291015625 120.7906723022461 3401.047119140625 123.50560760498047 3153.423095703125 125.1326904296875 7817.11669921875 127.06658935546875 2932.485595703125 127.14816284179688 7894.75146484375 130.0863800048828 15064.7099609375 133.0733184814453 3515.046142578125 133.08607482910156 261230.046875 133.0886993408203 2886.2431640625 158.09249877929688 5180.26904296875 160.44371032714844 3376.142822265625 161.116943359375 4053.920654296875 177.10755920410156 7191.58056640625 177.11227416992188 101259.5546875 183.21084594726562 9043.65234375 184.20811462402344 3205.573486328125 214.23776245117188 3260.962890625 221.13858032226562 29683.390625 227.2377166748047 5271.0595703125 237.288818359375 3627.0224609375 239.149169921875 17834.83203125 250.57156372070312 3386.28271484375 256.2640075683594 3970.875244140625 265.1649475097656 7952.82080078125 268.2635803222656 6640.55126953125 271.2634582519531 29259.748046875 283.17529296875 24662.361328125 309.1908874511719 4430.4921875 310.9862976074219 2975.239501953125 315.28961181640625 31176.921875 327.20166015625 132484.59375 341.1034851074219 3259.886962890625 341.123046875 4267.908203125 377.3263854980469 6055.10205078125 413.3490295410156 12925.818359375 421.35247802734375 7487.16259765625 426.94305419921875 3247.712158203125 465.3785400390625 13643.17578125 509.4051513671875 206502.109375 510.4072570800781 3269.588134765625 526.4325561523438 128299.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG1 PEPMASS=526.432826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG1 SCANS=2381 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7300090000-4c112380c4ddda7d2769 MS2_EXPLAINED_INTENSITY=0.5718 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.791847229003906 9353.1865234375 57.06996154785156 111768.5703125 58.27803421020508 10475.580078125 58.492713928222656 200277.578125 60.05569076538086 180922.875 67.05426788330078 44896.609375 67.10493469238281 8264.1572265625 68.04957580566406 17215.078125 69.06995391845703 154931.1875 70.065185546875 1608758.75 71.04920959472656 126957.5625 71.08560180664062 83348.25 72.0808334350586 147418.71875 74.02373504638672 12074.755859375 81.06995391845703 48019.67578125 82.06522369384766 17227.09375 83.0855941772461 32053.046875 85.07608032226562 40565.12109375 85.10124969482422 55952.578125 86.09649658203125 1268534.875 88.07576751708984 29947.087890625 89.0597152709961 42767.01953125 92.00041198730469 10079.1748046875 95.06048583984375 121333.0390625 95.08564758300781 75981.671875 97.07614135742188 107984.828125 97.10134887695312 19969.171875 97.19535064697266 8808.6982421875 98.06022644042969 50939.44921875 99.09182739257812 9839.3310546875 109.10132598876953 27977.34375 110.07149505615234 9488.52734375 112.08708953857422 513724.28125 112.3663101196289 9401.4365234375 113.07115936279297 48197.40234375 114.10270690917969 113624.90625 115.08673095703125 229914.375 115.11927795410156 9547.845703125 116.0707778930664 304734.9375 130.09768676757812 139036.0625 132.1021270751953 24855.67578125 133.0861053466797 25403.22265625 133.09735107421875 11964.5908203125 140.08203125 21779.5390625 141.06622314453125 18184.767578125 156.11326599121094 24613.0 157.10850524902344 27465.578125 158.09255981445312 323504.625 166.1224365234375 12848.73046875 175.11412048339844 10138.689453125 175.11912536621094 402195.03125 183.14927673339844 14614.28515625 185.103515625 9843.0078125 208.14492797851562 12577.599609375 222.17266845703125 11748.03125 228.171142578125 15699.9365234375 229.1544952392578 11456.3818359375 238.25265502929688 14767.0029296875 239.2369384765625 9719.07421875 256.26385498046875 128412.0078125 271.17681884765625 36202.55859375 280.7722473144531 9235.224609375 288.2027587890625 12215.1826171875 320.7626953125 10001.880859375 324.32696533203125 25613.625 325.7044982910156 8488.9814453125 339.33221435546875 9305.0771484375 350.3165283203125 24205.220703125 350.65264892578125 9320.9833984375 352.3220520019531 11422.455078125 354.30035400390625 54107.46875 378.3115539550781 38245.37890625 395.3380432128906 80555.078125 396.32269287109375 38449.69921875 413.3489685058594 512984.4375 437.6627197265625 10060.0546875 467.3836669921875 15868.8701171875 506.4056091308594 10635.2724609375 509.40576171875 21297.01171875 526.3799438476562 32658.314453125 526.4330444335938 5403035.0 527.436279296875 67708.7890625 532.0946044921875 11197.5126953125 533.830322265625 10903.24609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG2 PEPMASS=526.432897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG2 SCANS=2431 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7300090000-a2c8d7ab3592121b5786 MS2_EXPLAINED_INTENSITY=0.57 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993865966797 163341.78125 57.450801849365234 11167.5986328125 58.492706298828125 266677.3125 58.7530403137207 12284.3583984375 60.05567932128906 220814.28125 67.05426788330078 76105.8671875 68.0495376586914 34388.12890625 69.06991577148438 94087.3984375 70.06517791748047 2376621.75 71.04922485351562 150293.125 71.08560180664062 103938.6015625 71.82965087890625 11094.7958984375 72.08084106445312 258454.296875 72.93864440917969 12109.3935546875 74.02388763427734 12209.017578125 79.05413818359375 13908.3642578125 79.62139129638672 13480.9453125 81.0699234008789 81243.265625 83.0855941772461 29593.701171875 83.54396057128906 12408.8330078125 85.07609558105469 57108.32421875 85.1012191772461 47949.8203125 86.09648895263672 1241195.25 86.09896087646484 16072.51171875 87.09174346923828 24521.923828125 88.07579040527344 47036.6796875 95.0604476928711 225313.625 95.08563232421875 99660.640625 97.07609558105469 131673.21875 97.10127258300781 23968.931640625 98.06010437011719 82639.796875 109.10126495361328 38017.953125 110.06018829345703 20562.943359375 112.08706665039062 795700.8125 113.07115173339844 64181.8359375 114.10275268554688 181198.5625 115.08674621582031 307526.15625 116.07078552246094 364477.59375 121.15189361572266 13586.6376953125 123.1172866821289 15435.3984375 129.6975555419922 12947.099609375 130.09764099121094 202214.203125 132.10218811035156 26850.8203125 140.08203125 28491.29296875 141.0660858154297 14777.4609375 152.78358459472656 13383.5537109375 156.1134033203125 30905.12890625 156.71246337890625 15906.03125 157.10861206054688 39956.53515625 158.092529296875 382979.78125 158.28359985351562 14405.623046875 166.12258911132812 26779.361328125 167.99261474609375 14533.888671875 175.11912536621094 388912.03125 183.14926147460938 33403.46875 193.01101684570312 12397.8671875 208.1448974609375 15931.720703125 211.24996948242188 13596.125 212.12840270996094 24220.98828125 225.17108154296875 22581.7109375 227.3855438232422 15013.5634765625 228.17100524902344 27770.484375 229.15501403808594 22167.650390625 253.16586303710938 14888.4765625 256.2637634277344 140985.890625 271.1769714355469 45833.6015625 310.310302734375 16055.3955078125 350.31707763671875 25516.099609375 352.3214111328125 14166.9091796875 353.31695556640625 26282.556640625 354.3006591796875 117336.9375 378.3122253417969 54137.01171875 395.3382263183594 97689.6015625 396.3225402832031 47428.30078125 413.348876953125 667598.5 508.4237060546875 19563.53125 509.4063720703125 16609.80078125 526.3817749023438 32411.955078125 526.4330444335938 6945810.0 527.435791015625 99117.8359375 555.0756225585938 12985.5205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG3 PEPMASS=541.44365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(35)33-23(19-17-22-32-28(30)31)26(36)34-24(27(37)38)18-15-16-21-29/h23-24H,2-22,29H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t23-,24-/m0/s1 INCHIAUX=JSFXCLYQMBMJJR-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG3 SCANS=1282 ADDUCT=[M+H]+ EXACTMASS=540.4363 FORMULA=C28H56N6O4 SPLASH=splash10-000x-9400070000-7c58ebacfc51fd2b1e72 MS2_EXPLAINED_INTENSITY=0.5716 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055702209472656 18734.697265625 60.160587310791016 12026.8330078125 62.340911865234375 2787.671875 67.05432891845703 4847.21044921875 68.3809585571289 2917.064208984375 69.002685546875 3545.474365234375 69.27920532226562 2884.8583984375 70.06521606445312 86318.1796875 71.04920959472656 4108.1005859375 72.08079528808594 8180.5849609375 73.8532943725586 2939.6767578125 76.53834533691406 2926.191162109375 77.65837097167969 2888.793212890625 77.9168930053711 2976.27783203125 79.23499298095703 2721.2431640625 79.43978881835938 3509.6142578125 82.0653305053711 3287.2861328125 82.32665252685547 2732.149658203125 82.93670654296875 2954.901611328125 84.08086395263672 167863.234375 86.63616943359375 3200.412841796875 89.05978393554688 4148.5947265625 92.5483169555664 2624.009033203125 96.61841583251953 2562.28662109375 97.07612609863281 4483.24609375 105.06996154785156 12524.2041015625 106.07350158691406 5047.623046875 111.47215270996094 3327.203369140625 112.0870590209961 11387.283203125 114.10279846191406 4378.3896484375 115.08680725097656 9189.478515625 116.07070922851562 15661.5126953125 129.10247802734375 37885.375 130.0977783203125 9049.1923828125 132.60186767578125 2919.795654296875 158.09262084960938 16116.4404296875 173.58734130859375 3231.720703125 174.7115020751953 2943.486083984375 175.11917114257812 32842.19140625 206.5214080810547 3110.999755859375 207.17552185058594 2794.6669921875 235.70477294921875 3018.32470703125 249.30953979492188 2936.636962890625 253.45448303222656 2699.95068359375 256.263427734375 4216.9853515625 298.80157470703125 3006.384765625 316.1841125488281 6036.4697265625 413.34912109375 5936.09619140625 524.4176025390625 6847.6142578125 525.18115234375 3998.697265625 541.4442138671875 262348.40625 542.4475708007812 8579.23828125 553.2735595703125 2856.193115234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG4 PEPMASS=544.389221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(33)31-22(17-16-20-30-27(28)29)25(34)32-23(26(35)36)19-21-37-2/h22-23H,3-21H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=DWIPRULLICSSMO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG4 SCANS=2074 ADDUCT=[M+H]+ EXACTMASS=543.38183 FORMULA=C27H53N5O4S SPLASH=splash10-0006-8600090000-4a55493568afad7c5533 MS2_EXPLAINED_INTENSITY=0.5842 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.06040954589844 51572.828125 60.05565643310547 10783.33203125 60.08082580566406 62399.7890625 60.48785400390625 30121.34765625 61.01072311401367 6606.74365234375 67.05429077148438 6898.203125 67.75105285644531 2851.179931640625 68.04947662353516 3219.112548828125 69.0699234008789 4681.20068359375 70.0651626586914 273992.625 70.06700134277344 3983.140869140625 71.04916381835938 18546.26171875 71.08556365966797 7679.0849609375 72.08082580566406 25842.677734375 74.06005859375 3629.5615234375 74.33412170410156 2818.345947265625 79.05422973632812 5803.1162109375 81.06982421875 7890.92333984375 83.08558654785156 4692.79638671875 85.06481170654297 3272.63525390625 85.07597351074219 7250.3076171875 85.10108184814453 7098.85009765625 87.04424285888672 3395.5615234375 88.07579040527344 5729.55908203125 89.0597152709961 12834.4951171875 91.05429077148438 10357.6015625 95.06047058105469 29421.490234375 95.08560180664062 9350.3701171875 97.07606506347656 13508.5400390625 98.06004333496094 9600.3505859375 98.50243377685547 3352.95947265625 104.05294036865234 11554.501953125 105.06996154785156 89186.5234375 106.07332611083984 15008.53515625 111.90843200683594 2802.837158203125 112.0870361328125 87613.4921875 113.0710220336914 6902.0595703125 114.10274505615234 13068.03515625 115.08673858642578 36947.41796875 116.07074737548828 28417.498046875 121.0650634765625 3977.233642578125 125.0710678100586 3844.147705078125 129.58042907714844 3007.240234375 130.0976104736328 14115.939453125 131.14450073242188 3046.9677734375 133.03176879882812 8842.46875 133.0859832763672 5131.0673828125 133.10128784179688 32280.642578125 134.08920288085938 4017.060546875 140.08180236816406 4334.17431640625 144.81651306152344 3034.94580078125 147.08058166503906 5037.12060546875 149.09622192382812 11000.82421875 150.05856323242188 8975.494140625 153.10232543945312 6505.48876953125 153.79466247558594 2905.02099609375 154.7713623046875 3001.22705078125 158.092529296875 32731.939453125 171.1017303466797 7350.505859375 175.1189422607422 13832.810546875 187.3085479736328 2995.80322265625 189.1121368408203 6763.79296875 196.09844970703125 2888.437255859375 199.7022705078125 3286.97216796875 242.37083435058594 2888.2080078125 246.1273956298828 3235.358154296875 247.06661987304688 3003.9794921875 255.92652893066406 3362.361328125 256.26348876953125 17114.673828125 289.1329650878906 10054.3134765625 302.9910583496094 2889.146484375 353.31591796875 3366.0634765625 354.3002624511719 5752.15380859375 378.3118896484375 8425.3212890625 395.33795166015625 20214.5 396.3223571777344 3363.65673828125 413.3487854003906 66469.2421875 492.98944091796875 3493.4111328125 527.3631591796875 4663.31689453125 544.3892822265625 664272.3125 545.3929443359375 12501.8671875 575.75244140625 3203.69091796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG5 PEPMASS=560.417063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG5 SCANS=2321 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03di-6400090000-a8811162d779a32a88ee MS2_EXPLAINED_INTENSITY=0.5598 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556640625 27966.1875 60.72594451904297 3761.6142578125 62.26876449584961 73008.859375 63.47953414916992 3808.022216796875 64.76931762695312 3825.0185546875 65.30249786376953 3957.0068359375 66.84367370605469 3702.35302734375 67.05425262451172 10432.5263671875 68.04954528808594 17603.576171875 68.08036804199219 4626.349609375 69.07001495361328 10995.2451171875 70.065185546875 753396.3125 71.0492172241211 50775.51171875 71.08560180664062 32200.498046875 71.86421203613281 3666.94677734375 72.08084869384766 66926.609375 74.02378845214844 5704.68701171875 74.9690933227539 4055.112060546875 76.20339965820312 3759.96484375 77.10832977294922 4149.53271484375 81.06990051269531 22161.2734375 81.3893051147461 4803.0673828125 83.0855941772461 6958.73876953125 85.07605743408203 24307.5703125 85.10128021240234 18229.2265625 88.07575225830078 14734.158203125 88.69741821289062 4053.128173828125 89.05984497070312 5222.74853515625 90.04257202148438 4087.30029296875 91.05433654785156 22341.78125 92.20083618164062 3864.9404296875 93.0700912475586 4726.2958984375 95.0604248046875 65108.95703125 95.07293701171875 4093.541259765625 95.08563232421875 21670.9609375 96.04431915283203 4705.4228515625 97.07611846923828 53174.875 98.0601806640625 20505.0078125 99.76232147216797 4071.380859375 103.05435943603516 16574.2265625 106.29502868652344 4224.25927734375 109.10140228271484 12476.8955078125 112.08708953857422 253874.875 113.07117462158203 13934.125 113.68962860107422 3778.280029296875 113.91265106201172 4177.38232421875 114.10270690917969 42603.5 115.08675384521484 93085.8828125 116.07080841064453 75129.6953125 118.06534576416016 5705.7255859375 119.83133697509766 3549.516845703125 120.08097076416016 151359.34375 130.09767150878906 50194.609375 140.08204650878906 7552.0986328125 141.06588745117188 5434.84423828125 146.06028747558594 6046.69873046875 147.2593994140625 3878.213623046875 150.6087646484375 3751.22119140625 157.1084747314453 8586.716796875 158.0925750732422 102325.703125 164.89767456054688 4030.64990234375 165.4539337158203 3789.48046875 166.0863494873047 20829.19140625 168.38229370117188 4445.56982421875 172.11231994628906 4368.2216796875 172.67247009277344 4039.90087890625 175.11915588378906 56842.484375 185.46412658691406 3679.263916015625 197.08999633789062 4015.34765625 200.10743713378906 10635.9970703125 200.2054901123047 4417.5458984375 216.149658203125 5484.6787109375 238.8802032470703 4286.8837890625 242.12876892089844 9370.9794921875 246.113037109375 7989.1298828125 256.2638854980469 48301.94140625 259.1554260253906 7143.77783203125 261.06298828125 3975.16064453125 262.1548156738281 10200.634765625 275.702392578125 4688.16357421875 305.1610412597656 17431.5859375 308.295654296875 4498.12841796875 308.6184997558594 4201.67822265625 309.3275451660156 4724.908203125 310.31072998046875 7718.31689453125 311.5352478027344 3775.5087890625 313.4237976074219 3663.772216796875 350.3177185058594 6291.98779296875 353.3161926269531 5723.81494140625 353.564453125 4048.23828125 354.3007507324219 26488.16015625 378.3121643066406 27587.775390625 395.3385925292969 60393.52734375 396.32305908203125 6473.9228515625 413.3490905761719 150330.90625 451.34619140625 3988.6015625 511.9382629394531 4246.28271484375 511.96331787109375 4822.4482421875 543.3914184570312 7722.201171875 560.360595703125 11489.7578125 560.4174194335938 1828853.25 561.420166015625 18344.01953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG6 PEPMASS=560.417163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG6 SCANS=2373 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03k9-4800090000-a1456879fd3a74a54d6b MS2_EXPLAINED_INTENSITY=0.5814 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05569076538086 70205.578125 60.92900466918945 3727.715576171875 62.268775939941406 83989.6640625 67.05432891845703 15541.046875 68.04960632324219 11970.7353515625 69.06993865966797 6575.89013671875 70.06519317626953 599212.0 70.06693267822266 5500.6552734375 71.0491943359375 26662.541015625 71.0855941772461 28724.240234375 72.08084869384766 45388.890625 81.06998443603516 17203.525390625 82.06527709960938 5668.37353515625 83.08558654785156 12133.984375 85.07611083984375 7639.77197265625 85.10128021240234 12301.4306640625 91.05431365966797 17482.08203125 93.07000732421875 28772.2734375 95.06047821044922 36057.47265625 95.08566284179688 23209.806640625 96.56793975830078 4560.4599609375 97.0761489868164 33797.0703125 98.06009674072266 10520.9658203125 99.09180450439453 9202.248046875 100.26002502441406 3870.019775390625 103.05433654785156 100328.875 103.91747283935547 4908.55322265625 104.42962646484375 4778.2255859375 105.06991577148438 4976.40576171875 109.10131072998047 6438.61572265625 112.08708190917969 133527.6875 113.07123565673828 11599.533203125 114.10275268554688 38260.85546875 114.46710205078125 4328.9375 115.0867919921875 55077.67578125 116.0707778930664 121741.953125 116.07330322265625 7980.31494140625 117.04875946044922 4517.6806640625 118.0654067993164 12515.2919921875 120.07540893554688 5965.68994140625 120.07597351074219 5827.4169921875 120.08094787597656 1269668.125 121.08426666259766 5823.21826171875 130.09771728515625 57247.52734375 131.04937744140625 5802.43603515625 133.09751892089844 5625.126953125 139.64439392089844 4277.21240234375 140.0818634033203 4421.1328125 141.06570434570312 4128.29736328125 149.75595092773438 3916.44140625 158.0925750732422 104195.4375 170.09228515625 5723.26708984375 175.11912536621094 170254.890625 175.12396240234375 4670.3193359375 190.09783935546875 19410.48828125 219.49407958984375 4816.408203125 227.39027404785156 4186.70947265625 256.2640686035156 15445.5302734375 262.1548767089844 4688.51123046875 305.16119384765625 11425.4580078125 335.7408752441406 5699.728515625 338.959228515625 4315.3388671875 353.31689453125 6402.6103515625 354.30084228515625 11905.447265625 358.31048583984375 7216.76171875 378.31207275390625 7607.7451171875 386.30560302734375 10469.12109375 395.338623046875 16748.8359375 413.348876953125 52739.703125 449.73895263671875 4178.783203125 542.4078369140625 13166.2548828125 543.3920288085938 7105.14990234375 560.36083984375 15134.4892578125 560.4174194335938 2173366.25 561.4212646484375 44129.9765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG7 PEPMASS=510.401373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(33)31-22(17-15-20-30-27(28)29)25(34)32-21-16-18-23(32)26(35)36/h22-23H,2-21H2,1H3,(H,31,33)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=VUCNMTQDUTZKAJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG7 SCANS=2007 ADDUCT=[M+H]+ EXACTMASS=509.39411 FORMULA=C27H51N5O4 SPLASH=splash10-03k9-8100090000-c28117db7444dcc5765d MS2_EXPLAINED_INTENSITY=0.4961 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.13898468017578 2853.9423828125 56.71143341064453 51037.79296875 57.06991195678711 20982.8359375 57.140846252441406 3114.159423828125 57.41373825073242 3255.44140625 59.528961181640625 2732.716064453125 60.055694580078125 13617.3876953125 60.21456527709961 3824.848876953125 63.70953369140625 2758.9052734375 63.99773406982422 3101.6923828125 67.05430603027344 4271.84521484375 68.04959869384766 9590.3193359375 70.06287384033203 5149.83935546875 70.06517028808594 1024855.9375 70.06802368164062 2820.5185546875 71.08557891845703 13244.076171875 72.08087921142578 7241.162109375 85.10120391845703 7219.6083984375 85.4922103881836 3466.137939453125 86.92102813720703 2796.762939453125 87.77034759521484 3199.315185546875 89.0597915649414 12871.427734375 95.08567810058594 4435.134765625 97.0760269165039 4433.5078125 98.06012725830078 4513.16748046875 102.22015380859375 3056.538330078125 109.10127258300781 4622.13427734375 110.07147979736328 16621.1953125 112.08712005615234 19522.228515625 114.10279846191406 12018.4453125 115.08679962158203 12830.02734375 116.07078552246094 20096.873046875 118.73365783691406 3207.34619140625 130.09767150878906 11247.6689453125 133.0861053466797 12996.1357421875 140.08201599121094 27505.998046875 158.0926055908203 21821.6640625 162.74069213867188 2879.81298828125 171.11923217773438 3618.643310546875 175.11911010742188 54884.58203125 176.61952209472656 3314.46923828125 177.1127471923828 4102.5009765625 203.27252197265625 3887.092041015625 249.348388671875 2775.3544921875 255.1456298828125 8623.6552734375 283.1756896972656 7009.2998046875 308.2950439453125 9484.02734375 336.2904052734375 15376.2314453125 349.2737121582031 3823.243896484375 407.9984436035156 3222.34033203125 465.3793640136719 15331.9072265625 510.3519592285156 8770.19921875 510.4017639160156 1265696.875 510.43194580078125 7111.27001953125 510.4405517578125 14615.6591796875 511.4061279296875 14757.18359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWG8 PEPMASS=500.380859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)29-20(16-15-18-28-25(26)27)23(33)30-21(19-31)24(34)35/h20-21,31H,2-19H2,1H3,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=XTKSIOLPVZGCCP-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG8 SCANS=1594 ADDUCT=[M+H]+ EXACTMASS=499.37337 FORMULA=C25H49N5O5 SPLASH=splash10-0fai-9501020000-6689ff8eb7f09d78b433 MS2_EXPLAINED_INTENSITY=0.8107 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 8741.5400390625 55.59675216674805 10290.7880859375 55.59803771972656 31522.392578125 56.049564361572266 18890.30859375 57.0699462890625 51762.90625 57.3563117980957 3117.292236328125 57.86541748046875 3204.74560546875 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FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(33)30-21(17-16-19-29-26(27)28)24(34)31-23(20(2)32)25(35)36/h20-21,23,32H,3-19H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t20-,21+,23+/m1/s1 INCHIAUX=UKCPPONJNXKQJN-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWG9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWG9 SCANS=1753 ADDUCT=[M+H]+ EXACTMASS=513.38902 FORMULA=C26H51N5O5 SPLASH=splash10-03l0-9411050000-4b79a9cd2c2d30b526d7 MS2_EXPLAINED_INTENSITY=0.7272 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05425262451172 9686.6904296875 56.04954147338867 69940.9296875 57.03348922729492 4641.8251953125 57.06992721557617 64893.04296875 57.154014587402344 4994.3447265625 57.1542854309082 6135.04541015625 57.15530014038086 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514.4390869140625 16313.28515625 515.3997192382812 26908.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGA PEPMASS=599.428064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30(40)38-28(20-17-22-36-33(34)35)31(41)39-29(32(42)43)23-25-24-37-27-19-16-15-18-26(25)27/h15-16,18-19,24,28-29,37H,2-14,17,20-23H2,1H3,(H,38,40)(H,39,41)(H,42,43)(H4,34,35,36)/t28-,29-/m0/s1 INCHIAUX=LXRXRTAWPUBTKX-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGA SCANS=2153 ADDUCT=[M+H]+ EXACTMASS=598.42065 FORMULA=C33H54N6O4 SPLASH=splash10-0002-3800090000-e89f60110093b1b9b11d MS2_EXPLAINED_INTENSITY=0.5358 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.520320892333984 3233.132080078125 64.49598693847656 3082.126953125 66.60332489013672 27750.775390625 70.065185546875 154473.96875 70.46649169921875 2856.4306640625 71.04922485351562 5062.31884765625 72.08085632324219 12018.1728515625 72.37689208984375 2864.748046875 72.95951843261719 3073.18212890625 75.52181243896484 2723.76318359375 83.81690216064453 2884.93310546875 84.080810546875 4268.24365234375 89.0597915649414 4872.46875 90.61614990234375 2964.434326171875 95.0604248046875 7710.55126953125 95.08555603027344 4771.32666015625 96.33917236328125 2848.607421875 97.07625579833984 4618.24365234375 98.0601806640625 3076.917724609375 100.82535552978516 2870.26123046875 103.05442810058594 4230.5712890625 103.30592346191406 3322.82861328125 107.0492172241211 3521.94189453125 109.10123443603516 3443.15771484375 112.08700561523438 27717.8046875 112.12722778320312 2872.054443359375 114.10273742675781 10933.87109375 114.69950866699219 2732.56298828125 115.054443359375 9315.9853515625 115.08674621582031 15248.8369140625 116.07080078125 27401.189453125 118.06536865234375 4791.69921875 130.06527709960938 41427.7421875 130.0977325439453 16617.046875 132.08094787597656 72811.0078125 142.06521606445312 17777.490234375 144.08096313476562 6673.32421875 146.06019592285156 14038.0390625 155.5306854248047 3745.9765625 158.09255981445312 18836.935546875 159.09182739257812 212114.65625 160.07589721679688 7378.0 169.07620239257812 7129.76708984375 170.06021118164062 19142.033203125 170.58531188964844 3313.752197265625 175.1191864013672 35571.01171875 187.08692932128906 3688.501953125 188.07102966308594 16504.791015625 190.6345977783203 2973.97265625 198.0878143310547 4240.70849609375 208.76881408691406 3627.595947265625 227.38705444335938 4588.841796875 249.04420471191406 3833.086181640625 256.26397705078125 4360.2177734375 280.595703125 2831.52490234375 288.3797302246094 3060.53955078125 299.150634765625 5053.31494140625 300.1662292480469 3062.435546875 308.3865661621094 3309.109130859375 324.6777648925781 3362.5537109375 356.6216735839844 3041.547607421875 395.3385314941406 4170.96923828125 397.32257080078125 4116.96044921875 413.34930419921875 12090.45703125 425.3168029785156 7092.10302734375 485.63470458984375 3030.048828125 490.5467834472656 3169.93408203125 546.3941040039062 3616.659912109375 552.2998657226562 3334.782470703125 599.4282836914062 614573.0625 599.548095703125 7079.65576171875 600.4308471679688 10538.2841796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGB PEPMASS=576.412162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(38)35-26(16-15-22-34-31(32)33)29(39)36-27(30(40)41)23-24-18-20-25(37)21-19-24/h18-21,26-27,37H,2-17,22-23H2,1H3,(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=ZYWAYSMSXYYDNN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGB SCANS=1636 ADDUCT=[M+H]+ EXACTMASS=575.40467 FORMULA=C31H53N5O5 SPLASH=splash10-004i-6700090000-3ecd562458e597700339 MS2_EXPLAINED_INTENSITY=0.5946 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.51325225830078 5146.74267578125 63.16565704345703 5314.42626953125 63.20656204223633 4146.96337890625 64.0459976196289 80800.984375 67.05430603027344 20437.32421875 68.04955291748047 12383.974609375 69.0699691772461 10754.572265625 70.06346130371094 5590.76611328125 70.06520080566406 704520.125 71.04920196533203 39270.69140625 71.08563232421875 26277.97265625 71.98047637939453 4979.6875 72.08087158203125 61290.859375 74.13835144042969 5223.87744140625 78.22296142578125 5319.50537109375 79.51160430908203 4555.6240234375 79.62647247314453 4567.318359375 81.0699234008789 24421.474609375 83.08556365966797 14952.2431640625 85.0760498046875 13499.767578125 85.10128784179688 16934.619140625 87.51519012451172 4627.4814453125 88.0758056640625 14603.146484375 91.05432891845703 176280.265625 91.05611419677734 10120.46484375 95.04927062988281 6409.6455078125 95.06049346923828 59135.1796875 95.08561706542969 31976.212890625 97.07611846923828 51073.37109375 97.10122680664062 6023.81005859375 97.7392349243164 4826.90966796875 98.06008911132812 23194.5390625 107.04930877685547 14740.9970703125 109.10142517089844 14213.6220703125 110.06016540527344 4931.46728515625 112.08711242675781 212169.53125 113.0711669921875 11250.9814453125 114.10276794433594 44811.28515625 115.0867691040039 75983.890625 116.0708236694336 111666.828125 118.06535339355469 6657.19873046875 119.04934692382812 140445.171875 122.6369400024414 4694.9404296875 123.04420471191406 16121.88671875 130.09765625 59297.01171875 131.06658935546875 4928.15185546875 136.0758819580078 708145.375 140.0821533203125 15456.4873046875 141.066162109375 8153.12548828125 142.55584716796875 4761.87744140625 147.04417419433594 17436.634765625 156.06578063964844 8591.01953125 158.09259033203125 111318.5078125 159.63729858398438 4532.138671875 165.0547637939453 25333.640625 175.11915588378906 134625.28125 182.08145141601562 10762.3056640625 183.8000030517578 4635.70068359375 195.32386779785156 5147.6708984375 206.09274291992188 16941.736328125 217.69923400878906 4424.5068359375 219.4790802001953 4459.00390625 233.1289825439453 7165.84765625 256.26397705078125 41892.5625 275.1506652832031 6316.0546875 292.0856018066406 5671.26806640625 321.1560363769531 16468.71484375 334.32012939453125 5496.29345703125 335.3072204589844 5397.1728515625 338.18304443359375 5346.59716796875 350.3179016113281 5649.61962890625 354.300537109375 17046.521484375 374.30511474609375 11965.2041015625 378.31182861328125 9671.1435546875 395.3380126953125 33700.9453125 396.322998046875 8519.2275390625 413.34912109375 81849.796875 450.6736145019531 5005.2451171875 491.1672058105469 5086.09912109375 525.2891845703125 6573.6767578125 558.401123046875 8883.68359375 576.3511352539062 15622.6455078125 576.4124145507812 2029652.625 577.4161376953125 34609.07421875 583.1690673828125 5324.27197265625 599.3729248046875 5022.4951171875 608.3313598632812 5090.57373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGC PEPMASS=512.417081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-22(18-17-20-30-27(28)29)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=ONNRNWYPYKAFEO-UPVQGACJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGC SCANS=2161 ADDUCT=[M+H]+ EXACTMASS=511.40976 FORMULA=C27H53N5O4 SPLASH=splash10-03k9-8400190000-aebcecbf6dc3bf8fae7f MS2_EXPLAINED_INTENSITY=0.6028 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.029144287109375 14959.5478515625 55.05430603027344 62632.15625 56.93538284301758 162557.921875 57.06991195678711 115569.890625 59.68741989135742 8656.193359375 60.05567169189453 167153.59375 61.23516082763672 9470.1474609375 64.1798324584961 10833.263671875 67.05426025390625 37136.5625 68.04956817626953 17018.173828125 69.0699462890625 27290.984375 70.0651626586914 1633494.0 70.88294219970703 9564.458984375 71.04917907714844 109754.1328125 71.06843566894531 9539.37890625 71.0855484008789 70554.9609375 72.08082580566406 896092.75 72.0823745727539 15075.77734375 72.08269500732422 12250.583984375 74.02368927001953 11687.650390625 81.0699462890625 48259.0234375 81.90403747558594 8912.5322265625 83.08552551269531 25420.021484375 85.07603454589844 29511.416015625 85.10121154785156 45296.75 86.1527099609375 9122.5087890625 87.23654174804688 9975.318359375 88.07569122314453 31081.1796875 89.05975341796875 47197.06640625 93.33863830566406 9497.3818359375 95.06044006347656 180683.421875 95.08563232421875 72930.28125 97.07609558105469 91515.8203125 97.10118865966797 12732.66796875 98.06009674072266 40585.8359375 100.65804290771484 8038.119140625 103.32341003417969 8527.0224609375 105.06990051269531 9649.826171875 109.10131072998047 32410.453125 112.0870590209961 555399.5625 113.07105255126953 47409.96875 114.10264587402344 106218.1640625 114.1762466430664 8282.11328125 115.08673095703125 226839.6875 116.07074737548828 255157.484375 118.08634185791016 27154.38671875 120.55657958984375 8589.0576171875 127.2821044921875 8742.2607421875 130.09762573242188 118749.0234375 132.12405395507812 8400.8662109375 133.08599853515625 35685.81640625 133.3339385986328 8303.7880859375 136.43142700195312 8922.1845703125 139.98416137695312 8374.41796875 140.08201599121094 16014.3603515625 142.09756469726562 16352.4052734375 152.10714721679688 29187.310546875 157.1085662841797 19514.107421875 158.0885467529297 15707.2041015625 158.09251403808594 246106.328125 162.66770935058594 9783.5869140625 169.1337127685547 18720.62109375 170.595947265625 9090.955078125 175.11907958984375 269497.65625 190.86233520507812 9066.0087890625 194.12875366210938 13822.53515625 194.60302734375 9039.3154296875 197.14927673339844 10612.98828125 211.1554412841797 25665.716796875 214.15541076660156 19755.802734375 215.1388702392578 11557.8115234375 236.4039306640625 9014.9228515625 256.2637939453125 110852.15625 257.16094970703125 57443.859375 310.310546875 24018.85546875 350.3173522949219 24865.4765625 353.31646728515625 17360.236328125 354.3003234863281 77831.2578125 378.3121032714844 26671.619140625 395.3382263183594 74855.734375 396.32196044921875 31750.99609375 407.31103515625 9305.59765625 413.3342590332031 7247.134765625 413.3487854003906 452479.28125 425.40338134765625 9731.0966796875 494.4061279296875 11913.6728515625 495.3907165527344 24760.322265625 512.4172973632812 4025822.5 513.3402709960938 10352.400390625 513.420166015625 65110.34765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGD PEPMASS=500.333344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H45N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)27-20(18-21(26)29)24(33)28-19(25(34)35)16-17-23(31)32/h19-20H,2-18H2,1H3,(H2,26,29)(H,27,30)(H,28,33)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=IUCMHMHFXVHWHH-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGD SCANS=1649 ADDUCT=[M+H]+ EXACTMASS=499.32575 FORMULA=C25H45N3O7 SPLASH=splash10-0f89-9411030000-2843cefd4b820f5c4e0e MS2_EXPLAINED_INTENSITY=0.7692 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 8626.4052734375 55.59672164916992 5484.21240234375 55.59803009033203 30703.53125 56.04957580566406 15083.3564453125 56.832252502441406 3455.328857421875 57.06995391845703 42040.48046875 58.61673355102539 2813.867919921875 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BEGIN IONS TITLE=GNPS2LIB0000000EWGE PEPMASS=499.349182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGE SCANS=1602 ADDUCT=[M+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-001i-9701100000-58c27bd7fbd51ef816fa MS2_EXPLAINED_INTENSITY=0.9238 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 5399.4931640625 55.48741149902344 4522.01123046875 56.04954528808594 23989.369140625 57.06996154785156 47668.87890625 57.45222854614258 2854.7587890625 60.05571746826172 2822.692138671875 62.395687103271484 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499.38580322265625 107084.859375 499.4053955078125 8710.76171875 500.3656311035156 3847.1357421875 500.3811340332031 22613.240234375 514.5615844726562 3262.1533203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGF PEPMASS=481.338556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGF SCANS=1752 ADDUCT=[M-H2O+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-03di-2902200000-1cfcc865844deb3041ae MS2_EXPLAINED_INTENSITY=0.8825 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.48102569580078 6885.2373046875 53.48218536376953 19698.41796875 56.049522399902344 13378.1201171875 56.14433288574219 3343.750732421875 57.06992721557617 15502.8037109375 60.0444221496582 30991.51171875 65.31982421875 3145.56787109375 67.05422973632812 3489.83837890625 68.04954528808594 8889.353515625 68.65444946289062 3003.73291015625 71.07258605957031 2901.880126953125 71.08560180664062 11806.0791015625 77.56758117675781 3220.769287109375 81.04476928710938 20434.80078125 81.0699462890625 5175.2412109375 82.05265045166016 9321.486328125 83.0604248046875 223571.265625 85.10125732421875 6182.7001953125 85.77825164794922 2934.318115234375 89.05976104736328 3874.474365234375 93.0428466796875 3430.23974609375 93.0447769165039 156920.84375 95.06044006347656 100905.390625 95.06240844726562 3695.474609375 95.08549499511719 6143.77587890625 97.44202423095703 2959.08154296875 107.0605239868164 3658.4599609375 108.05562591552734 4086.482421875 110.04100799560547 3584.480224609375 110.06608581542969 7437.95654296875 110.06686401367188 4232.080078125 110.0712661743164 1827588.75 110.07632446289062 4739.46630859375 111.05533599853516 4462.8896484375 111.06838989257812 4202.4619140625 111.07476806640625 8025.2841796875 122.0715560913086 6316.294921875 133.08619689941406 4827.2431640625 134.0713653564453 7118.22607421875 134.59451293945312 3362.21044921875 138.06637573242188 4036.55322265625 139.11044311523438 2950.784912109375 152.08187866210938 12931.212890625 156.07687377929688 245735.78125 163.09796142578125 3624.934814453125 163.1578826904297 3198.965087890625 164.0819854736328 3596.194580078125 166.0611114501953 6136.3798828125 166.2519989013672 3261.298583984375 167.09300231933594 8026.7978515625 171.03941345214844 3448.02734375 179.09292602539062 11422.05078125 191.13308715820312 3292.1298828125 197.10325622558594 5489.9404296875 207.08787536621094 8890.7802734375 208.072021484375 6268.33447265625 221.0550079345703 2848.093505859375 225.09832763671875 47951.0546875 243.10902404785156 46318.828125 289.1560363769531 3165.596435546875 295.2745361328125 4811.91064453125 307.275146484375 3058.206787109375 311.2720031738281 3548.233642578125 313.15496826171875 3469.07470703125 320.3083190917969 3201.464599609375 326.26934814453125 3441.3125 332.30615234375 3762.88427734375 348.2870788574219 7353.3740234375 348.3011169433594 225212.796875 348.4112548828125 3485.39697265625 349.3053894042969 4115.2548828125 376.2838439941406 2524.931396484375 376.29608154296875 329744.65625 394.30670166015625 20530.078125 420.1173400878906 3867.52783203125 433.31658935546875 5436.45654296875 445.3174133300781 5876.01513671875 463.3107604980469 2348.493896484375 463.32818603515625 168874.3125 481.3387145996094 393303.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGG PEPMASS=428.311814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C22H41N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)25-18(16-19(23)26)22(30)24-17-21(28)29/h18H,2-17H2,1H3,(H2,23,26)(H,24,30)(H,25,27)(H,28,29)/t18-/m0/s1 INCHIAUX=SWRUIHCXHVLUGK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGG SCANS=1844 ADDUCT=[M+H]+ EXACTMASS=427.30462 FORMULA=C22H41N3O5 SPLASH=splash10-000i-9311000000-9d70c9df363e6f38e5b8 MS2_EXPLAINED_INTENSITY=0.9512 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05431365966797 9229.22265625 55.466896057128906 2893.98828125 56.04954528808594 6384.0615234375 57.048221588134766 3019.76416015625 57.06993103027344 49441.2109375 63.25497817993164 2826.517333984375 64.58504486083984 3157.036865234375 67.05427551269531 18631.646484375 69.0699462890625 8511.609375 70.02880096435547 53404.41796875 71.0855941772461 28631.41015625 81.06993103027344 22793.517578125 82.3317642211914 2795.76318359375 83.08557891845703 12091.5439453125 85.03968811035156 14627.853515625 85.10128021240234 17796.392578125 85.30074310302734 2647.93115234375 87.05380249023438 1956.079345703125 87.05533599853516 333057.8125 88.03938293457031 11370.794921875 88.19839477539062 3106.39013671875 89.15757751464844 2869.8916015625 91.35050201416016 2895.713134765625 95.0855941772461 33945.0703125 98.02375030517578 3878.110595703125 99.05538940429688 15071.927734375 108.27108764648438 2743.2294921875 109.03978729248047 8620.8505859375 109.05259704589844 2823.07861328125 109.10131072998047 16114.025390625 110.02379608154297 65673.3828125 111.11664581298828 2927.290283203125 112.0395736694336 2865.1875 113.07292938232422 2573.548583984375 115.05042266845703 10356.1787109375 115.20931243896484 3349.46240234375 123.11697387695312 8663.1962890625 124.73462677001953 2976.013916015625 127.05043029785156 13784.55859375 131.04537963867188 6843.32568359375 145.06092834472656 7333.4921875 155.04530334472656 24093.861328125 156.02931213378906 11577.5400390625 173.05587768554688 39012.55078125 190.0824737548828 5086.2880859375 221.2264404296875 4091.2578125 227.383056640625 3264.299560546875 239.23709106445312 56757.58984375 244.7138671875 2975.456298828125 256.2638854980469 11631.37890625 257.2485046386719 2968.721923828125 278.5094909667969 2743.333740234375 290.0387268066406 2644.234130859375 300.5863037109375 3430.56494140625 325.285400390625 16097.576171875 353.2801818847656 70883.46875 365.2801208496094 17650.837890625 370.2249755859375 2959.2890625 393.2746276855469 5126.1015625 410.301513671875 11580.7763671875 411.28570556640625 8220.294921875 430.77093505859375 2989.743408203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGH PEPMASS=508.349495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGH SCANS=1502 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-0bt9-2910120000-5f514e9d913181683591 MS2_EXPLAINED_INTENSITY=0.8322 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.05385971069336 3389.8427734375 54.46748733520508 3342.815185546875 54.59157943725586 3501.080322265625 56.48346710205078 13960.9619140625 57.06999588012695 8153.46044921875 59.471519470214844 2821.88720703125 68.0495376586914 5883.509765625 70.02883911132812 17451.71875 71.08562469482422 5228.51708984375 72.56398010253906 3441.764404296875 79.57266998291016 3037.11181640625 81.04485321044922 7471.55615234375 81.07006072998047 3815.275146484375 82.0527114868164 9073.3525390625 83.06046295166016 64619.890625 87.05535888671875 62752.921875 88.03944396972656 7357.30712890625 89.1562271118164 3232.331787109375 91.44993591308594 3037.588623046875 93.04484558105469 47698.25390625 93.04798889160156 3205.92919921875 95.06050109863281 58356.35546875 95.08553314208984 3378.329345703125 99.77003479003906 3029.741455078125 105.06993865966797 5734.69873046875 110.0714340209961 682244.6875 111.05541229248047 4434.63427734375 113.55156707763672 2799.106689453125 122.07159423828125 4001.921875 130.6029052734375 3679.078369140625 136.05075073242188 20725.5 136.0870819091797 6323.73779296875 138.0666046142578 4041.732177734375 139.78443908691406 3664.715087890625 152.86729431152344 3158.282958984375 156.0769500732422 405600.71875 162.06651306152344 12986.9892578125 162.5135498046875 2930.018310546875 165.0773468017578 14040.41796875 166.0614013671875 3554.3291015625 172.05059814453125 3141.80322265625 176.8592071533203 2852.529541015625 184.5642852783203 2670.42333984375 189.07737731933594 6754.55810546875 190.06138610839844 55746.12890625 191.09310913085938 7186.154296875 205.83856201171875 3272.685302734375 207.0879364013672 38376.73046875 217.0725860595703 6427.00927734375 220.2644805908203 3195.52880859375 235.08285522460938 23006.212890625 236.06704711914062 14273.6806640625 250.0826416015625 2921.04052734375 250.95899963378906 3445.705810546875 252.1094207763672 10980.7509765625 253.09349060058594 21230.748046875 270.1199645996094 15008.37109375 308.8053894042969 2969.1669921875 325.28668212890625 3059.297119140625 330.48089599609375 3069.046630859375 348.3017272949219 7890.08544921875 353.2812194824219 3732.342041015625 376.2966003417969 12214.9921875 446.34942626953125 5525.53271484375 490.3392028808594 60586.1015625 491.3232727050781 90218.2265625 504.83856201171875 3245.349609375 508.3498840332031 286597.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGI PEPMASS=508.349487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGI SCANS=1598 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-03di-2902010000-142d151e09ba5ef88d9c MS2_EXPLAINED_INTENSITY=0.8607 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04957580566406 9242.12109375 56.483463287353516 8256.1640625 57.06991958618164 5975.86083984375 59.394893646240234 2862.0732421875 60.992431640625 3114.224853515625 64.34928131103516 3225.473388671875 68.04959106445312 4274.2490234375 70.02871704101562 4969.25537109375 71.08563995361328 5400.1328125 73.69256591796875 3645.892578125 81.04486846923828 9730.0 81.07000732421875 3477.44775390625 83.02627563476562 3386.6005859375 83.06044006347656 95376.546875 87.05534362792969 18037.26953125 88.039306640625 4927.30078125 89.05985260009766 3855.094970703125 93.04480743408203 65385.96484375 95.06048583984375 48507.48828125 95.0855941772461 5167.26318359375 103.8093032836914 3116.887939453125 104.37017822265625 3429.82861328125 105.06995391845703 7348.1376953125 106.90784454345703 3162.546142578125 110.06671905517578 3663.0810546875 110.06719207763672 3620.014404296875 110.07140350341797 892928.3125 111.05551147460938 3652.374755859375 120.0558853149414 4543.1201171875 121.03988647460938 4080.5498046875 133.73489379882812 3152.625732421875 136.05076599121094 5236.48681640625 136.0870819091797 3792.859375 137.08262634277344 2820.058837890625 138.06625366210938 3660.4462890625 138.33714294433594 2827.488037109375 153.0280303955078 2841.408447265625 156.07688903808594 107334.21875 159.724365234375 2978.402587890625 165.0772247314453 3847.499755859375 176.57972717285156 3239.380126953125 181.10873413085938 3065.428955078125 186.08151245117188 3801.1865234375 190.06124877929688 13625.13671875 207.0879364013672 9951.3427734375 220.2569122314453 3603.28076171875 235.08267211914062 4607.49365234375 236.067138671875 4392.71044921875 253.09364318847656 13006.07421875 253.17127990722656 2899.018310546875 263.58514404296875 2801.66943359375 267.3566589355469 3360.7861328125 270.1200866699219 13845.755859375 295.4930419921875 3168.757568359375 296.5238342285156 3108.312255859375 329.79205322265625 3065.216552734375 348.3013000488281 98367.25 349.71112060546875 3053.600830078125 350.2174072265625 3607.040771484375 354.9294738769531 3089.85009765625 376.29620361328125 168504.953125 377.7061462402344 3006.337158203125 394.3066711425781 7169.45361328125 430.899658203125 3135.02392578125 433.3581237792969 3267.070068359375 490.3388366699219 26833.291015625 491.3235778808594 24602.654296875 508.2987976074219 8811.859375 508.3497619628906 177621.390625 509.3334655761719 3532.07861328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGJ PEPMASS=484.374654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGJ SCANS=2492 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001i-9611000000-5a104bb381ff4bf959fb MS2_EXPLAINED_INTENSITY=0.9693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.25707244873047 6735.2392578125 54.08465576171875 7017.88232421875 54.39501190185547 7553.56787109375 55.042259216308594 5971.63525390625 55.05428695678711 54883.68359375 56.04954528808594 62299.23828125 56.771141052246094 5950.923828125 57.069950103759766 49942.3828125 62.945098876953125 5201.6328125 67.05427551269531 9479.1572265625 69.06985473632812 6880.10302734375 70.06519317626953 22037.865234375 70.1385498046875 6623.83154296875 70.22496032714844 5719.0478515625 71.08560180664062 29963.974609375 72.0808334350586 739153.4375 72.85836029052734 5244.88623046875 81.0699462890625 7479.68603515625 83.06043243408203 437656.0 83.0855941772461 8365.4833984375 84.04444122314453 1126624.875 84.08078002929688 19029.775390625 84.64203643798828 5397.7265625 85.02848052978516 33680.80859375 86.04840087890625 5289.046875 88.07572937011719 21415.6484375 89.05976104736328 9184.07421875 89.08255004882812 6568.36767578125 95.08558654785156 16170.044921875 100.42430114746094 5913.6650390625 101.071044921875 131260.171875 101.79003143310547 5818.77783203125 102.05506896972656 18601.1953125 102.09143829345703 14125.9169921875 105.01336669921875 5797.39599609375 118.08645629882812 34832.90234375 121.3392333984375 5799.359375 129.06607055664062 41019.74609375 129.1023712158203 9076.83203125 130.05001831054688 630908.0625 133.0861358642578 6681.1923828125 133.56723022460938 5932.02734375 138.09164428710938 9878.330078125 147.07655334472656 870422.4375 152.7801055908203 5797.857421875 159.828125 5625.888671875 171.56520080566406 5656.21875 175.88247680664062 6720.76953125 177.2701416015625 5934.0283203125 182.1288604736328 13057.1357421875 183.11293029785156 32169.453125 186.82618713378906 5628.60986328125 195.25917053222656 5676.693359375 222.2667236328125 5929.32666015625 223.47869873046875 5508.46923828125 228.13455200195312 20153.337890625 229.1184844970703 38450.65625 239.237548828125 7716.837890625 256.25494384765625 13184.056640625 256.2637939453125 469284.34375 310.3107604980469 30997.083984375 322.27410888671875 22967.869140625 338.30535888671875 39230.8828125 339.3009033203125 44860.65625 367.2958068847656 398530.21875 430.8036193847656 7061.7998046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGK PEPMASS=484.374682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGK SCANS=2752 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9212100000-80ccb4f6c8a5b346baa5 MS2_EXPLAINED_INTENSITY=0.9697 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.916748046875 3081.062255859375 53.52930450439453 3463.64990234375 54.8287467956543 3259.1826171875 55.054298400878906 15867.322265625 55.0876579284668 3153.078857421875 57.06993865966797 82758.0546875 61.16809844970703 2972.630615234375 61.98229217529297 3174.286865234375 62.28575897216797 3721.048095703125 66.58021545410156 3098.811767578125 66.83566284179688 3225.72607421875 67.05431365966797 29300.234375 67.11033630371094 3296.688720703125 69.06993865966797 63166.0 69.41992950439453 3156.989013671875 70.02880096435547 106983.3828125 70.06515502929688 5679.5322265625 70.62371063232422 3982.7978515625 71.08557891845703 59799.1640625 72.08087921142578 6277.68701171875 73.02833557128906 3471.287841796875 73.03968811035156 5246.08447265625 74.02375793457031 4749.9033203125 76.96420288085938 3768.692138671875 79.05416107177734 3972.34814453125 80.74659729003906 3941.06982421875 81.06989288330078 33195.96875 83.08560943603516 27343.904296875 84.0808334350586 10173.60546875 85.03974151611328 9844.3447265625 85.10126495361328 29248.01171875 86.09648895263672 326816.53125 87.03490447998047 3732.565185546875 87.05533599853516 753532.5 88.03933715820312 21369.5390625 89.05974578857422 9519.8125 93.06989288330078 4001.457275390625 95.08560180664062 53510.4375 96.04443359375 6175.28759765625 96.0809555053711 6362.13427734375 97.03977966308594 4400.37548828125 97.1011962890625 18318.62109375 97.34185791015625 3712.870849609375 98.02377319335938 32556.84375 99.03388214111328 3023.66796875 99.05537414550781 4584.8642578125 99.4779281616211 3403.22900390625 109.10132598876953 22518.34765625 110.02379608154297 40890.375 112.02007293701172 2915.94580078125 112.11210632324219 4174.50390625 113.10749053955078 23960.24609375 115.05037689208984 49237.8125 116.0343246459961 3724.79150390625 123.11703491210938 9103.66015625 124.03945922851562 9602.9970703125 125.13265991210938 4614.40625 129.10226440429688 4987.23388671875 132.10206604003906 57341.36328125 133.06092834472656 33986.75 133.08592224121094 4124.23583984375 133.37986755371094 3542.112060546875 138.09149169921875 23835.845703125 141.10243225097656 27349.955078125 155.1181182861328 45764.69140625 166.0863800048828 26062.6171875 177.11170959472656 3764.07421875 183.1129608154297 56846.0 200.13934326171875 20440.7578125 207.60848999023438 3619.309326171875 212.09194946289062 12306.7666015625 218.462158203125 3944.217041015625 221.22650146484375 7385.703125 228.78367614746094 3402.241455078125 229.11851501464844 7386.17333984375 233.8772735595703 3804.10986328125 239.2371826171875 113077.6953125 246.14480590820312 6942.40673828125 256.2639465332031 21560.125 257.24761962890625 3666.7958984375 267.8931579589844 3544.21337890625 324.3265380859375 21933.537109375 325.28533935546875 62028.74609375 335.26910400390625 7888.6337890625 336.85614013671875 3533.197021484375 352.3214111328125 8913.9306640625 353.2801513671875 307051.71875 354.2836608886719 4517.1875 368.3607482910156 3356.78173828125 379.2955017089844 3598.2177734375 393.34857177734375 4197.146484375 398.33062744140625 3152.1220703125 421.3280029296875 2391.788330078125 421.3427734375 195099.03125 466.36468505859375 5380.58544921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGL PEPMASS=506.356476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGL SCANS=2484 ADDUCT=[M+Na]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-0a4i-2800090000-ba1a7ee44a355c3423ea MS2_EXPLAINED_INTENSITY=0.529 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.261985778808594 20679.892578125 56.37689208984375 3811.009521484375 57.06993865966797 5609.83837890625 58.21458435058594 2729.574951171875 58.843231201171875 3134.182861328125 61.920799255371094 3249.197998046875 69.06991577148438 3556.635986328125 72.08080291748047 7212.23583984375 73.81951141357422 2903.713134765625 76.85830688476562 2903.0478515625 80.82606506347656 2921.3095703125 82.05265808105469 3440.04541015625 83.06044006347656 27999.978515625 86.04598236083984 2808.3515625 86.09648132324219 40832.390625 93.04483795166016 15714.564453125 95.0605697631836 14409.0615234375 100.85015106201172 3186.40087890625 105.06981658935547 3666.912353515625 110.07142639160156 255847.0625 110.07357025146484 2882.25634765625 111.54969024658203 2590.129150390625 113.5573959350586 2533.485107421875 120.26915740966797 2553.121337890625 123.05294036865234 4182.75146484375 124.03705596923828 5724.50146484375 124.78260803222656 3022.820068359375 125.33475494384766 2633.687255859375 129.2753448486328 3565.8212890625 133.08628845214844 3128.460693359375 137.5471649169922 2751.956787109375 141.86825561523438 2581.34423828125 150.14723205566406 2734.217529296875 151.0478973388672 26811.59375 152.0319366455078 12005.404296875 156.076904296875 145358.15625 158.27099609375 3055.80712890625 169.05845642089844 27839.751953125 206.67881774902344 3015.07861328125 256.162109375 3296.25634765625 269.16143798828125 4903.04833984375 280.0800476074219 3555.843017578125 304.6810607910156 3686.90576171875 331.7149963378906 3899.072998046875 348.30078125 11169.7265625 376.2960205078125 24103.916015625 407.2886962890625 28338.607421875 461.3357849121094 4218.505859375 489.3299255371094 11541.32421875 489.3804931640625 7587.32763671875 506.3567810058594 424107.75 507.364013671875 5012.4853515625 507.39080810546875 92267.796875 507.41473388671875 4964.73486328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGM PEPMASS=506.356598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGM SCANS=2744 ADDUCT=[M+Na]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-0a4i-1201090000-bd2af6e272e596d57e68 MS2_EXPLAINED_INTENSITY=0.2254 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.26198196411133 10012.5595703125 56.268863677978516 2453.142822265625 56.62633514404297 2814.627197265625 57.06985855102539 3838.0498046875 60.946407318115234 3167.78466796875 64.7787094116211 2656.365966796875 71.11421203613281 2670.3359375 72.54583740234375 3084.158447265625 74.77073669433594 2881.52294921875 77.30026245117188 2847.581787109375 81.06983947753906 3121.30078125 89.05987548828125 5655.97412109375 91.05435943603516 2946.601318359375 104.11529541015625 2762.466796875 105.06997680664062 5233.251953125 110.0714340209961 9295.4228515625 112.10193634033203 2574.990478515625 120.08094787597656 3786.6943359375 130.3877410888672 2727.638427734375 140.9954833984375 3028.538330078125 147.9722442626953 2806.819091796875 150.066162109375 2864.880615234375 155.04290771484375 16357.1474609375 158.0288543701172 2507.728515625 161.46531677246094 3085.05908203125 191.91761779785156 2765.631103515625 207.34970092773438 3075.122802734375 230.2008819580078 2748.471923828125 284.9608154296875 3344.30419921875 303.7869873046875 2920.3251953125 382.6866760253906 3138.414306640625 393.2724304199219 27246.419921875 450.0342712402344 2914.207275390625 506.3567810058594 227746.75 506.3914489746094 4402.5595703125 506.4202880859375 3141.03857421875 507.3604736328125 4578.26953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGN PEPMASS=499.385581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGN SCANS=1507 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-003r-9702200000-d8f410bfd502578a65a7 MS2_EXPLAINED_INTENSITY=0.8736 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.487464904785156 11511.9931640625 55.864139556884766 3427.796142578125 56.04957580566406 15988.810546875 57.06996536254883 17178.9765625 66.36921691894531 2781.330078125 67.05432891845703 18642.33203125 69.07001495361328 8239.2646484375 70.02882385253906 10327.83203125 70.06523132324219 9735.451171875 70.86181640625 3159.4033203125 71.08561706542969 9366.4912109375 74.02378845214844 6357.81201171875 79.1782455444336 3270.281494140625 82.06513214111328 5095.298828125 83.76762390136719 2872.890869140625 84.06140899658203 3550.229736328125 84.08084106445312 971254.9375 84.08369445800781 6229.1396484375 84.08413696289062 3392.951416015625 85.08421325683594 7484.22705078125 87.05540466308594 33786.30859375 88.0394287109375 11768.6884765625 89.0598373413086 11086.830078125 91.0543441772461 5756.8798828125 91.99481201171875 3825.282470703125 94.06529235839844 2948.721923828125 95.04930114746094 6825.66552734375 95.08566284179688 5330.8740234375 101.10750579833984 21681.142578125 102.09154510498047 4117.90185546875 103.05438232421875 3312.182373046875 103.84388732910156 2756.586181640625 105.07000732421875 81627.6953125 106.07341766357422 5941.8056640625 110.07142639160156 3218.31298828125 110.72290802001953 3072.6943359375 111.09185028076172 22779.900390625 112.07581329345703 15760.9384765625 118.42684936523438 3269.815673828125 121.06517791748047 4733.08642578125 129.10244750976562 696674.9375 130.08645629882812 25675.828125 130.1059112548828 8617.744140625 133.0609893798828 20938.20703125 133.0862274169922 13597.767578125 139.08668518066406 4190.31884765625 147.0806427001953 25115.6171875 147.11293029785156 36841.7734375 148.08416748046875 3579.337646484375 193.10882568359375 3429.8759765625 209.09249877929688 7684.87548828125 226.11929321289062 5876.61181640625 235.03042602539062 3179.1376953125 244.12986755371094 5952.16650390625 256.2637634277344 5584.1123046875 261.1561279296875 8597.70703125 324.47467041015625 2996.198974609375 349.3215637207031 35453.75 367.332275390625 225145.78125 368.33587646484375 3058.166259765625 377.2019958496094 3092.731689453125 385.3434753417969 9027.2294921875 464.35125732421875 3857.326904296875 481.37579345703125 11634.41015625 482.359375 24462.23828125 499.32562255859375 7812.59033203125 499.3516845703125 4099.8779296875 499.385986328125 253531.703125 499.410400390625 6039.65673828125 500.36773681640625 14004.189453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGO PEPMASS=499.385731 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGO SCANS=1407 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-001j-9700300000-294ff23186d0586112d3 MS2_EXPLAINED_INTENSITY=0.802 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.130741119384766 3311.7392578125 55.487449645996094 13743.58984375 56.049564361572266 10511.2880859375 57.06992721557617 17125.232421875 57.4302978515625 2658.35595703125 67.05427551269531 6833.669921875 69.070068359375 3779.894287109375 70.02880859375 27208.181640625 70.06521606445312 3290.693603515625 71.08562469482422 9863.7841796875 73.52787017822266 3059.369873046875 78.56449127197266 3140.30078125 79.05431365966797 4199.35205078125 81.06997680664062 9034.728515625 82.06522369384766 3570.972412109375 83.08555603027344 6254.53271484375 84.08085632324219 506152.0 84.08417510986328 4396.30126953125 85.06488800048828 4526.17822265625 85.10125732421875 7092.4208984375 87.05538940429688 142255.234375 87.23564147949219 3103.49658203125 87.4750747680664 2921.77099609375 88.03938293457031 33931.08984375 89.05986022949219 10904.8330078125 91.0542984008789 6866.11865234375 95.0492172241211 5305.33203125 95.08563232421875 11252.9365234375 98.02375793457031 8965.5986328125 101.107421875 6544.39013671875 103.05433654785156 5526.47998046875 105.07001495361328 99063.578125 106.07349395751953 3458.090576171875 106.50914764404297 2798.677490234375 109.10128021240234 6036.65478515625 111.09180450439453 11326.330078125 112.0758285522461 3643.837890625 113.08019256591797 2723.572509765625 113.43098449707031 3250.9013671875 115.05033874511719 6326.7509765625 117.36238098144531 3073.786865234375 121.16960144042969 2847.27490234375 128.07090759277344 5082.77490234375 129.1024627685547 209604.859375 130.08645629882812 84719.5703125 133.08616638183594 6127.17236328125 139.08676147460938 9508.564453125 147.08071899414062 20193.677734375 147.1129913330078 150539.1875 157.0973663330078 6052.390625 163.08673095703125 3701.090576171875 167.08163452148438 6248.61181640625 174.67381286621094 3210.1689453125 177.11273193359375 3684.3115234375 180.11328125 5382.07763671875 184.10858154296875 4696.05810546875 185.09239196777344 4124.90185546875 198.12411499023438 4344.95556640625 208.10838317871094 4620.56689453125 209.09214782714844 17370.1640625 221.13858032226562 3372.347412109375 225.1280517578125 3692.301513671875 226.1190185546875 18818.60546875 239.23741149902344 5527.9375 240.1222686767578 3773.365966796875 244.12953186035156 6316.00537109375 256.26422119140625 3504.91357421875 261.1561584472656 13244.134765625 270.31622314453125 3775.176513671875 282.8424377441406 3318.562255859375 321.3601989746094 3262.41943359375 322.3111267089844 6143.07177734375 322.3692626953125 3339.725341796875 325.2855224609375 5264.13916015625 353.2798767089844 15530.3876953125 367.3320007324219 7113.07275390625 412.1411437988281 3320.481201171875 455.2187805175781 3251.923583984375 464.3493957519531 6714.7333984375 481.37603759765625 11645.0400390625 482.35882568359375 16852.798828125 489.9844055175781 3715.654296875 499.385986328125 317825.0625 499.4105224609375 5348.48681640625 500.3899841308594 11050.638671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGP PEPMASS=518.358765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(34)31-24(22-26(30)33)28(35)32-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=ZNZNIYMDXCWBGW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGP SCANS=2583 ADDUCT=[M+H]+ EXACTMASS=517.35157 FORMULA=C29H47N3O5 SPLASH=splash10-0079-9311000000-e7903dd93c0914e3610b MS2_EXPLAINED_INTENSITY=0.9263 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.78776931762695 2962.455078125 56.03635787963867 2749.400146484375 57.069923400878906 26682.60546875 59.060447692871094 22267.71484375 60.08084487915039 30191.568359375 63.54286575317383 3480.462646484375 67.05433654785156 8526.9794921875 68.14191436767578 2887.810546875 68.20404815673828 2990.7587890625 69.07001495361328 5775.7646484375 70.02877807617188 49768.75 70.06524658203125 20532.7109375 70.89441680908203 2665.8525390625 71.06851959228516 5102.77099609375 71.0855484008789 25172.1953125 72.21490478515625 2725.60693359375 75.0488510131836 2638.341064453125 76.4623794555664 2940.300537109375 77.70614624023438 3189.687744140625 78.01911926269531 2625.920166015625 81.0699234008789 8790.7294921875 83.08562469482422 7621.12744140625 85.10124969482422 10331.517578125 85.74701690673828 2689.790771484375 87.05533599853516 312638.0625 88.03937530517578 13141.697265625 91.05425262451172 19365.5234375 93.07003784179688 3614.349365234375 95.08560180664062 20073.7421875 97.10127258300781 6828.63818359375 103.05438995361328 15667.609375 109.10142517089844 11265.818359375 115.05037689208984 10671.244140625 120.0809326171875 129147.5625 123.11700439453125 3538.952880859375 125.13240814208984 3038.603759765625 130.06524658203125 7052.14208984375 131.04916381835938 5791.8076171875 133.060791015625 3695.443359375 141.84365844726562 3324.35986328125 144.08094787597656 3922.1689453125 146.06019592285156 6980.55908203125 155.21853637695312 3049.727294921875 166.0863800048828 36599.55078125 172.07589721679688 16589.095703125 175.08676147460938 5985.02734375 182.06036376953125 4347.2412109375 189.1024169921875 7983.2734375 200.07081604003906 9017.69921875 217.09730529785156 10055.7236328125 219.11248779296875 3242.718505859375 221.226806640625 4395.29052734375 227.38360595703125 3340.929931640625 229.9716339111328 3184.30419921875 234.1243133544922 5505.80078125 239.23712158203125 44092.046875 245.09243774414062 9800.216796875 245.85472106933594 3246.856689453125 256.26385498046875 4398.7490234375 257.24810791015625 4225.4345703125 263.1036071777344 5229.9306640625 264.48443603515625 2967.84033203125 276.8676452636719 2909.955322265625 325.2852478027344 20960.234375 353.28021240234375 103531.140625 428.32489013671875 2891.016357421875 429.6051940917969 3144.020263671875 455.3271179199219 57567.59375 460.3101501464844 3116.960205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGQ PEPMASS=468.343298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)27-20(19-22(26)29)24(31)28-18-15-16-21(28)25(32)33/h20-21H,2-19H2,1H3,(H2,26,29)(H,27,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=ZHGCKGPPIVVJMZ-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGQ SCANS=2233 ADDUCT=[M+H]+ EXACTMASS=467.33592 FORMULA=C25H45N3O5 SPLASH=splash10-00di-9001000000-678509f9a2daca4ff283 MS2_EXPLAINED_INTENSITY=0.8565 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.91291809082031 2527.025390625 52.92000198364258 2930.814208984375 53.531429290771484 2894.686279296875 57.06990051269531 12272.359375 57.132450103759766 2756.864501953125 59.417030334472656 2665.870361328125 61.338008880615234 2826.359375 63.75698471069336 2937.072265625 65.436767578125 3146.5966796875 65.53858947753906 3221.115478515625 68.04948425292969 3778.705078125 70.0622787475586 3394.984130859375 70.0651626586914 891220.0 70.06739044189453 4911.84814453125 71.06851959228516 42030.2421875 71.08563232421875 3253.286865234375 73.24681854248047 2835.879638671875 74.62133026123047 2703.76171875 74.77661895751953 2665.78857421875 77.4801254272461 3276.674560546875 79.0543212890625 2828.233642578125 81.10154724121094 3083.405517578125 81.16949462890625 2758.66455078125 84.04446411132812 6111.43994140625 84.08073425292969 3297.41259765625 85.10127258300781 3545.782958984375 86.09646606445312 3899.716796875 87.04402923583984 3227.370361328125 89.05973052978516 11850.65234375 89.93120574951172 2758.4697265625 91.05438995361328 3600.69921875 98.09642791748047 7921.4111328125 99.82341003417969 3265.947998046875 103.635009765625 3693.46337890625 105.0699691772461 48890.55859375 106.0733642578125 3854.806884765625 110.07136535644531 7742.478515625 121.06491088867188 11496.798828125 133.0859832763672 4568.11181640625 148.5736541748047 2980.71875 191.3153076171875 3076.380859375 199.81622314453125 2897.279296875 213.08721923828125 7075.271484375 223.3302001953125 3188.8525390625 231.09776306152344 12821.19140625 245.74783325195312 2735.9228515625 248.42660522460938 3043.99658203125 269.4309997558594 3052.814453125 282.4259338378906 3048.007080078125 308.2950439453125 121837.7265625 309.2985534667969 23443.642578125 336.2900085449219 56698.39453125 337.2933044433594 16441.052734375 355.2552795410156 2987.521240234375 389.0809631347656 2762.64404296875 411.3581237792969 13856.7978515625 469.3277282714844 17738.580078125 469.3467102050781 4999.18017578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGR PEPMASS=472.338062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGR SCANS=1963 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-001i-9601100000-9f46b80258e31d077bcb MS2_EXPLAINED_INTENSITY=0.9146 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 20090.580078125 56.787437438964844 3027.135009765625 57.069923400878906 14833.4111328125 59.72411346435547 2843.788818359375 60.044464111328125 118795.3125 65.30059051513672 2810.108642578125 67.05425262451172 4808.80078125 69.07002258300781 3605.45361328125 70.02883911132812 6096.71923828125 70.0639877319336 2709.362548828125 71.08558654785156 6618.98974609375 73.570556640625 2825.31982421875 74.023681640625 6458.0947265625 74.06010437011719 50115.078125 75.06346893310547 5219.73193359375 77.15745544433594 3058.924560546875 77.84884643554688 3304.752197265625 78.44844055175781 3305.572021484375 81.06997680664062 5285.58837890625 83.08561706542969 3594.880615234375 83.61876678466797 2776.01171875 84.04444885253906 212223.8125 84.0808334350586 16194.2744140625 85.02852630615234 7470.96044921875 85.10125732421875 5428.19189453125 87.05532836914062 15986.2060546875 88.03942108154297 11000.5029296875 88.53813171386719 2727.795654296875 88.89532470703125 3185.419921875 89.83902740478516 3087.348388671875 91.05424499511719 20726.888671875 95.08564758300781 8701.8681640625 102.05506896972656 134064.546875 106.05007934570312 11786.244140625 116.03448486328125 10424.046875 120.06578063964844 4818.33984375 126.05520629882812 4398.466796875 129.10244750976562 3508.556884765625 130.05010986328125 30851.8984375 133.0609588623047 31709.419921875 134.0642547607422 5017.40966796875 135.20086669921875 2657.085693359375 135.9500732421875 3217.018798828125 136.03939819335938 2886.29296875 137.373046875 3017.777099609375 138.05511474609375 9093.7080078125 144.0692596435547 3023.440185546875 147.07669067382812 2877.514892578125 148.06060791015625 115363.640625 156.62625122070312 3135.03466796875 158.05027770996094 2893.689453125 171.07664489746094 4481.15625 199.07162475585938 15588.6982421875 215.19378662109375 3208.050048828125 217.08218383789062 14642.6171875 229.07606506347656 2856.51708984375 235.09278869628906 5590.923828125 243.960693359375 2820.96337890625 298.2743835449219 5088.16650390625 308.25921630859375 5488.8984375 310.6112365722656 3190.398681640625 312.29022216796875 4969.138671875 313.2930603027344 3640.362548828125 319.9309387207031 3177.364013671875 326.2689514160156 12506.328125 339.8226623535156 2951.53125 340.2850341796875 15433.4462890625 350.0264587402344 2967.060302734375 368.279541015625 28273.640625 455.3124084472656 42561.078125 455.33172607421875 5634.07763671875 473.3101501464844 7399.5810546875 473.3450927734375 9345.8896484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGS PEPMASS=472.338257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGS SCANS=1882 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-0f80-9411200000-02a71ed2d6ab45c6bd1a MS2_EXPLAINED_INTENSITY=0.9085 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.48101806640625 3958.4013671875 53.14869689941406 3570.30859375 55.054290771484375 3966.109375 56.04955291748047 21099.6796875 57.0699577331543 31310.046875 60.044456481933594 22565.0234375 67.0542984008789 13567.6982421875 67.8223648071289 3607.973876953125 69.07003784179688 8108.70751953125 69.5247573852539 2992.543701171875 70.02881622314453 53836.53125 71.0855712890625 21777.732421875 74.06010437011719 20380.69140625 78.05799102783203 3204.6787109375 81.06993103027344 14482.16015625 82.5351791381836 2752.07470703125 83.06049346923828 14691.72265625 83.08565521240234 10067.359375 83.27604675292969 2884.36767578125 84.04444885253906 71162.0234375 84.08084106445312 49468.41015625 84.26578521728516 3467.764404296875 85.03974914550781 2984.51171875 85.10128021240234 11214.0859375 87.05536651611328 220495.359375 87.05712890625 6365.57861328125 88.03935241699219 17826.9296875 89.0597915649414 6310.0068359375 89.08360290527344 2985.004638671875 91.83216857910156 3085.158935546875 95.08561706542969 18197.349609375 95.34298706054688 3106.602783203125 97.10134887695312 8193.4365234375 101.07109832763672 6528.51171875 102.0551528930664 15608.6904296875 106.04979705810547 3594.966796875 108.64128112792969 2885.413818359375 109.10137176513672 9243.826171875 111.05536651611328 3804.8896484375 115.05042266845703 4137.34619140625 120.06573486328125 23049.6796875 123.11697387695312 3252.66748046875 123.88817596435547 3112.71240234375 125.07106018066406 6901.3251953125 126.0551528930664 3069.548828125 129.06614685058594 4597.7138671875 129.10244750976562 29678.501953125 130.05006408691406 50420.31640625 130.08636474609375 6695.8203125 136.03941345214844 17523.765625 147.07656860351562 51628.61328125 147.1129913330078 3354.919921875 148.35450744628906 3471.54296875 153.06613159179688 6900.9208984375 154.05010986328125 7023.7646484375 157.06101989746094 4867.06396484375 171.07664489746094 21469.15234375 173.66456604003906 3039.546875 182.04498291015625 4721.71044921875 185.85592651367188 2931.895263671875 199.07177734375 9835.30078125 216.0982666015625 27442.41796875 217.0819854736328 13583.8232421875 234.1088409423828 7263.43994140625 238.21463012695312 3081.255126953125 239.23719787597656 34888.2265625 243.8304443359375 2742.688720703125 256.2635803222656 16688.111328125 325.2852783203125 19774.15234375 353.2802734375 68417.3359375 365.2806396484375 6866.828125 367.2961730957031 6527.2294921875 367.33209228515625 6134.09375 391.29632568359375 4923.34912109375 393.275146484375 2984.93603515625 409.3065185546875 5077.10986328125 437.3018798828125 31241.58203125 438.4364013671875 2784.0595703125 445.64337158203125 3155.368896484375 454.3280029296875 65939.5390625 454.36260986328125 7043.927734375 455.3121032714844 21119.78125 455.3306579589844 4765.611328125 472.276611328125 4256.9296875 472.3289489746094 19012.359375 472.375 24728.953125 496.5602111816406 2969.4951171875 502.2183532714844 3538.076416015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGT PEPMASS=472.338165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGT SCANS=1788 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-001i-8911100000-0ec7ed38eec945b6eb4b MS2_EXPLAINED_INTENSITY=0.9243 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.48099136352539 3173.883056640625 56.04955291748047 15406.787109375 57.069969177246094 22423.869140625 57.800865173339844 2825.92724609375 60.04447555541992 164605.390625 61.861812591552734 3061.313720703125 67.0543212890625 9830.076171875 69.06993865966797 6384.6240234375 70.02884674072266 5997.5546875 70.065185546875 8226.2353515625 71.08563995361328 13548.134765625 71.12467193603516 3152.388916015625 79.70162200927734 3078.525390625 81.06995391845703 5638.8828125 83.06045532226562 65914.3125 83.08560180664062 6125.40234375 84.0444564819336 413121.6875 84.08084869384766 143118.28125 85.02848815917969 6592.51220703125 85.1012191772461 10929.7568359375 85.7677230834961 3161.0146484375 86.34623718261719 2991.25927734375 86.98892211914062 2695.636962890625 88.0394287109375 5186.912109375 88.07576751708984 5334.52734375 95.08567810058594 7158.783203125 99.46038055419922 2765.884033203125 101.07105255126953 44085.984375 102.05506896972656 17702.880859375 105.06595611572266 8203.4638671875 106.04999542236328 9640.3310546875 108.01441192626953 3397.1865234375 108.45585632324219 3135.2998046875 111.34497833251953 2933.291259765625 112.62210083007812 3105.095458984375 115.41552734375 2595.573974609375 115.85527038574219 3054.50390625 115.85819244384766 2930.15478515625 116.03437042236328 10279.951171875 117.4403305053711 2710.957275390625 118.2931137084961 2926.460693359375 120.09003448486328 3027.7666015625 126.05506134033203 7012.50634765625 129.06597900390625 8187.92333984375 129.10243225097656 94971.3125 130.05006408691406 299783.34375 130.08656311035156 13236.0078125 136.0396728515625 3418.649658203125 138.74485778808594 3059.79150390625 147.07260131835938 5453.2607421875 147.07659912109375 405775.59375 147.113037109375 12106.8486328125 153.0662078857422 3315.28564453125 157.40211486816406 3069.894775390625 170.0449676513672 3320.70361328125 171.07667541503906 4216.2626953125 175.0819549560547 3055.99072265625 181.0610809326172 4087.248779296875 198.08737182617188 7653.2158203125 199.07159423828125 21679.39453125 216.09840393066406 17299.7265625 217.08230590820312 12972.88671875 224.5543670654297 3283.785400390625 224.8689422607422 3276.8818359375 234.109130859375 13752.865234375 239.23660278320312 3898.22216796875 245.8215789794922 3196.03515625 256.2637939453125 85704.0 278.2229309082031 3349.14794921875 280.26361083984375 6348.85400390625 289.36669921875 2890.17822265625 308.2585754394531 11345.7578125 322.27392578125 3196.677490234375 326.2691955566406 11425.435546875 339.3009948730469 11153.0244140625 349.3217468261719 6385.4404296875 363.00225830078125 3219.8037109375 367.2960205078125 60109.63671875 367.33197021484375 18952.041015625 437.301025390625 8853.71484375 454.3278503417969 49071.6015625 454.36419677734375 7896.326171875 458.44293212890625 3094.196533203125 472.3293151855469 15254.384765625 472.3752136230469 64717.30078125 473.3106384277344 6893.59521484375 478.8456726074219 3351.2021484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGU PEPMASS=557.369658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(37)34-26(21-28(32)36)30(38)35-27(31(39)40)20-23-22-33-25-18-16-15-17-24(23)25/h15-18,22,26-27,33H,2-14,19-21H2,1H3,(H2,32,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=NSHKCVXFDYQRDS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGU SCANS=1757 ADDUCT=[M+H]+ EXACTMASS=556.36247 FORMULA=C31H48N4O5 SPLASH=splash10-03di-2902010000-51a95bbcf1e7fcff1b14 MS2_EXPLAINED_INTENSITY=0.8748 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.96199035644531 5419.18359375 61.93014907836914 24040.919921875 67.05428314208984 4668.31005859375 68.04950714111328 11334.7470703125 69.04476165771484 4544.3173828125 71.08562469482422 5546.0234375 73.45309448242188 4379.55615234375 81.04479217529297 25781.240234375 81.06991577148438 4488.76123046875 82.05254364013672 13179.0390625 83.06040954589844 290848.625 84.0807876586914 8138.38427734375 87.0441665649414 5153.0625 89.05974578857422 16478.59765625 91.05426025390625 72447.46875 93.0447769165039 229988.484375 93.0462646484375 2484.525634765625 93.04673767089844 6110.99169921875 95.06044006347656 117054.2734375 95.0855712890625 6316.0791015625 102.5487289428711 4952.77197265625 105.06996154785156 24990.068359375 107.04926300048828 6660.9697265625 110.06626892089844 8272.923828125 110.0712890625 2261639.5 110.0762939453125 5744.02978515625 111.05537414550781 8085.67138671875 111.0747299194336 15961.2568359375 119.04928588867188 44478.05859375 119.08563232421875 4879.90234375 121.06478881835938 4435.666015625 123.11370086669922 4530.923828125 133.08607482910156 11768.7763671875 136.0758514404297 205621.09375 140.22959899902344 4282.0009765625 149.1074981689453 4869.73828125 152.19728088378906 4907.810546875 156.0768280029297 467693.09375 157.0801239013672 6236.03173828125 170.62197875976562 4388.6962890625 214.50230407714844 4125.39208984375 228.11314392089844 10419.9404296875 273.1349792480469 10339.4619140625 295.27496337890625 6619.18896484375 301.1302795410156 10606.998046875 319.140380859375 43699.19921875 332.3051452636719 9287.4345703125 348.3011779785156 275023.25 348.3155212402344 7982.17529296875 349.3046569824219 7216.947265625 376.2960205078125 485864.84375 377.2990417480469 9562.39453125 394.30670166015625 17573.302734375 492.1329345703125 4263.26806640625 495.36907958984375 6997.482421875 539.3602905273438 43414.484375 557.26220703125 8439.970703125 557.369873046875 547133.75 558.3727416992188 14146.5673828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGV PEPMASS=470.358982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H47N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)27-20(18-21(26)29)24(31)28-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,30)(H,28,31)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=XLUIJOMZBVRRHH-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGV SCANS=2496 ADDUCT=[M+H]+ EXACTMASS=469.35157 FORMULA=C25H47N3O5 SPLASH=splash10-0079-9201100000-9ad323b49f410dd8c61f MS2_EXPLAINED_INTENSITY=0.9584 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.54393768310547 2913.069580078125 54.61189270019531 2430.6884765625 55.05429458618164 29210.953125 57.069908142089844 50994.8203125 59.049129486083984 4098.7236328125 59.060455322265625 3516.931396484375 61.58608627319336 2547.5556640625 64.3438720703125 2950.0947265625 64.41027069091797 2873.02587890625 65.19686889648438 2599.17138671875 66.36305236816406 2689.44189453125 67.05429077148438 9936.0234375 67.37601470947266 2600.65234375 69.06990051269531 9980.072265625 69.40974426269531 2846.824951171875 70.02879333496094 59722.65234375 70.0652084350586 14640.9697265625 70.65328979492188 2889.203857421875 71.0855712890625 35894.4375 71.2903823852539 3174.8134765625 72.08081817626953 212093.5625 74.0236587524414 3083.564453125 81.06990814208984 27919.03125 82.0651626586914 4611.169921875 82.11087036132812 3146.080078125 83.08558654785156 13281.904296875 83.68975830078125 3210.880859375 85.10122680664062 18392.62109375 87.0553207397461 450149.59375 88.03935241699219 15980.44921875 89.05976867675781 8697.40625 94.33094787597656 2700.096923828125 95.0855712890625 29120.341796875 96.0808334350586 3857.383056640625 97.1012191772461 9000.4990234375 98.02368927001953 17619.576171875 98.0600814819336 5250.8349609375 99.09172821044922 14697.1845703125 105.06988525390625 9743.888671875 109.1013412475586 14472.1513671875 110.0237808227539 16488.82421875 115.05036926269531 16794.001953125 116.2989501953125 3333.2509765625 118.08639526367188 27142.044921875 119.17842102050781 3021.5810546875 123.11701202392578 8471.9560546875 124.07585144042969 14035.056640625 127.08674621582031 11210.9208984375 133.0608673095703 32220.3125 134.57354736328125 2954.76123046875 137.1325225830078 6037.07080078125 141.10240173339844 42764.921875 152.07069396972656 27770.52734375 169.09739685058594 16678.142578125 186.12403869628906 7950.98046875 198.07615661621094 10456.78515625 210.90834045410156 3337.552490234375 215.1028594970703 6437.0068359375 232.12921142578125 5673.26171875 239.2371826171875 53691.8359375 256.263916015625 11844.060546875 259.36566162109375 3010.9365234375 308.2947998046875 2983.735107421875 310.3105163574219 7586.55078125 325.2850036621094 26776.5546875 335.2699890136719 5678.9990234375 338.3055114746094 14535.158203125 338.5381164550781 3038.513916015625 353.2800598144531 162895.28125 379.3320617675781 5296.09033203125 407.3271179199219 118911.9453125 407.3448181152344 4641.76220703125 425.9672546386719 2822.936767578125 440.8798522949219 3168.719970703125 459.0697021484375 3246.56591796875 471.3257141113281 3140.179443359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGW PEPMASS=501.317139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)26-20(18-23(31)32)24(33)27-19(25(34)35)16-17-22(29)30/h19-20H,2-18H2,1H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=WQPAXWWREXIWBU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGW SCANS=1823 ADDUCT=[M+H]+ EXACTMASS=500.30977 FORMULA=C25H44N2O8 SPLASH=splash10-001s-9601000000-dd6695ba40f07e481953 MS2_EXPLAINED_INTENSITY=0.9289 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 3794.445068359375 55.84358215332031 2906.02490234375 56.04955291748047 14423.2890625 56.134796142578125 2810.52490234375 57.033485412597656 4306.04052734375 57.0699577331543 17432.033203125 58.50939178466797 3203.74755859375 60.71675109863281 2820.0048828125 61.47120666503906 2714.869384765625 62.929927825927734 2915.5849609375 64.23664093017578 2758.275634765625 66.14384460449219 2980.83984375 67.05426788330078 9585.912109375 69.03363037109375 3226.26904296875 69.06997680664062 8524.30078125 70.0288314819336 17156.05859375 70.0652084350586 5310.67724609375 71.08558654785156 8115.0654296875 73.02857208251953 2841.203369140625 73.71968078613281 3131.4951171875 74.0237808227539 7319.25390625 74.2627182006836 3096.299072265625 76.35498809814453 2941.068603515625 77.44065856933594 2847.2724609375 79.05426025390625 4738.1201171875 81.06990051269531 9228.4609375 83.34333801269531 2698.560791015625 84.04444122314453 295222.4375 84.08087158203125 20391.7265625 84.47794342041016 2746.384521484375 85.02851104736328 13748.900390625 85.04782104492188 3068.896728515625 85.06493377685547 5247.26513671875 85.08421325683594 5119.60595703125 85.10125732421875 3056.49853515625 87.05534362792969 10742.4541015625 88.03936004638672 183096.40625 91.05435943603516 17166.822265625 93.63442993164062 2759.81201171875 95.08558654785156 10169.7626953125 98.02372741699219 3776.788330078125 102.05508422851562 138639.875 103.66539001464844 3088.719482421875 105.07013702392578 2902.061279296875 111.08057403564453 9043.9970703125 116.03417205810547 3515.4130859375 129.10250854492188 13371.6337890625 130.05001831054688 56413.09765625 133.06094360351562 6572.32275390625 134.04486083984375 8278.6533203125 136.0394744873047 17932.67578125 139.05039978027344 4229.77197265625 147.07687377929688 6716.02490234375 147.08058166503906 46162.8515625 147.0916748046875 3936.353515625 148.06057739257812 184790.546875 148.0644989013672 6265.767578125 153.09117126464844 8277.205078125 171.10182189941406 15413.296875 185.03636169433594 2951.03857421875 185.05584716796875 7934.73828125 189.11228942871094 11115.28125 196.6095428466797 2950.9580078125 197.45252990722656 2960.52685546875 203.06655883789062 4352.68994140625 211.72767639160156 3134.18310546875 221.92958068847656 2601.827392578125 227.0299530029297 3550.685791015625 245.0770721435547 9134.0830078125 257.267578125 3590.806396484375 287.66461181640625 2770.294921875 326.2703857421875 3440.305908203125 335.1853942871094 4244.2880859375 340.2853698730469 15080.40625 354.2640380859375 29859.998046875 354.2842102050781 3529.138916015625 368.27972412109375 33115.37890625 368.33551025390625 3600.160400390625 429.49041748046875 2977.6357421875 501.2618103027344 4304.01806640625 501.386962890625 19046.033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGX PEPMASS=429.295929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C22H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)24-18(16-20(26)27)22(30)23-17-21(28)29/h18H,2-17H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)/t18-/m0/s1 INCHIAUX=FBBCGNBNQKIOBZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGX SCANS=1994 ADDUCT=[M+H]+ EXACTMASS=428.28864 FORMULA=C22H40N2O6 SPLASH=splash10-000i-9101000000-4aca8abc54bf0e719f08 MS2_EXPLAINED_INTENSITY=0.7978 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.18925857543945 2836.0146484375 55.43803024291992 3162.066162109375 55.4617805480957 2752.015625 57.06991958618164 17937.685546875 57.171363830566406 2469.06396484375 58.32328796386719 2876.000244140625 58.66141128540039 2954.1533203125 59.03718948364258 3208.4091796875 62.69181823730469 2879.82275390625 66.94703674316406 3488.64111328125 67.99408721923828 2687.6328125 70.02877807617188 18367.080078125 70.0652084350586 6855.775390625 71.04926300048828 2929.883544921875 71.0855941772461 8615.76953125 72.08085632324219 8527.6318359375 73.04684448242188 4157.64111328125 73.360595703125 2925.37060546875 76.03944396972656 7333.896484375 81.07001495361328 3272.61767578125 83.08551025390625 5188.04638671875 83.78166961669922 2467.502685546875 84.08078002929688 13412.6875 85.10124969482422 4972.12646484375 87.50314331054688 2603.73583984375 87.72972106933594 3048.812255859375 88.03934478759766 243927.796875 92.19119262695312 2797.545654296875 92.42713928222656 2802.274658203125 92.50823211669922 2657.388916015625 95.08562469482422 3394.896728515625 105.6362075805664 2625.1376953125 106.56431579589844 2836.481201171875 110.0238265991211 19226.6484375 121.533203125 2747.5546875 121.79743957519531 2653.991455078125 125.81961822509766 2936.140380859375 127.05033874511719 4082.46923828125 131.04541015625 3323.305908203125 134.04493713378906 11605.8916015625 156.02932739257812 6087.42431640625 162.46405029296875 2825.657470703125 164.96426391601562 2774.692626953125 167.13572692871094 2662.673583984375 173.055908203125 6379.115234375 175.119384765625 3162.771240234375 176.74925231933594 2869.375 191.066650390625 6441.5927734375 211.01922607421875 3032.287841796875 239.23753356933594 2810.517822265625 242.22251892089844 2781.6572265625 296.25799560546875 6217.41748046875 326.27032470703125 3785.70849609375 344.9400939941406 2834.0517578125 354.26416015625 36987.2109375 359.0940246582031 2929.67724609375 371.3271179199219 3451.255859375 414.47113037109375 3165.828125 429.3188171386719 30365.400390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGY PEPMASS=509.333649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)29-21(17-24(32)33)25(34)30-22(26(35)36)16-20-18-27-19-28-20/h18-19,21-22H,2-17H2,1H3,(H,27,28)(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=IZXAUPUWAPWFQP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGY SCANS=1673 ADDUCT=[M+H]+ EXACTMASS=508.32609 FORMULA=C26H44N4O6 SPLASH=splash10-03di-2902020000-b6e3ca1257190726f003 MS2_EXPLAINED_INTENSITY=0.8281 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 7254.1943359375 56.59275817871094 10586.4013671875 57.069915771484375 6087.3935546875 59.18701171875 3203.45263671875 66.90270233154297 3826.149658203125 68.0495376586914 5906.1826171875 71.0855484008789 4253.55615234375 73.59584045410156 3049.657470703125 77.48028564453125 3060.665771484375 81.04471588134766 6405.2626953125 83.0588607788086 6259.5458984375 83.0604476928711 106077.59375 88.03937530517578 9584.1279296875 93.0447998046875 97800.328125 95.06047058105469 52731.4921875 105.06990051269531 3158.687744140625 110.06641387939453 3873.3779296875 110.07140350341797 975842.0625 110.60484313964844 2887.054443359375 111.07477569580078 19927.5 111.22551727294922 3384.19677734375 118.07179260253906 3160.31201171875 118.0886459350586 2781.959228515625 120.48163604736328 2697.995849609375 136.0870361328125 5259.54833984375 137.29928588867188 2950.883056640625 139.66348266601562 2975.32568359375 156.07296752929688 5716.71484375 156.07691955566406 83695.875 160.55691528320312 3357.38427734375 183.69313049316406 3127.846435546875 187.43228149414062 3125.6025390625 190.06124877929688 7381.0048828125 197.8069610595703 3158.66162109375 225.09762573242188 3111.640380859375 227.5121612548828 3762.74462890625 253.09320068359375 15499.296875 271.1040954589844 34099.90234375 293.9459228515625 3136.1357421875 322.1802978515625 2962.977294921875 348.30133056640625 118825.6953125 348.31134033203125 2667.02099609375 348.31512451171875 4845.36328125 371.1443176269531 3191.9736328125 373.0956115722656 3086.687255859375 376.2961120605469 191828.96875 377.29931640625 11782.59375 382.4159240722656 3344.93701171875 390.52783203125 2885.4677734375 394.30633544921875 6562.1259765625 457.7362365722656 3201.665283203125 491.32330322265625 23583.44140625 491.34283447265625 5555.439453125 492.32635498046875 5497.046875 509.3337707519531 242021.53125 509.35186767578125 10488.29296875 509.37481689453125 5862.3662109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWGZ PEPMASS=485.358704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWGZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWGZ SCANS=2856 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9200000000-84807b0c6b0857bf5d0b MS2_EXPLAINED_INTENSITY=0.9773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 28682.787109375 59.060523986816406 2890.280029296875 67.05427551269531 5173.8095703125 69.06990814208984 40511.76171875 70.0287857055664 42669.48828125 70.0651626586914 43652.09375 71.08563995361328 15979.7060546875 72.08085632324219 4887.78076171875 81.06990051269531 14605.2255859375 83.08556365966797 4533.52001953125 84.04435729980469 4921.00390625 84.47666931152344 3313.803466796875 85.0396499633789 5510.08544921875 85.1012191772461 9730.8046875 86.09646606445312 456988.96875 86.9980239868164 3454.298828125 87.05538177490234 5303.34228515625 88.03934478759766 525235.5625 89.05970001220703 5562.25341796875 95.08562469482422 8713.78515625 96.0807113647461 3455.236328125 98.02375030517578 6651.640625 102.05509185791016 4848.20556640625 102.49388885498047 2799.51025390625 103.72998809814453 2585.106689453125 105.06997680664062 3608.556640625 109.10143280029297 3411.614013671875 110.02376556396484 13780.9404296875 113.10748291015625 8073.830078125 115.71943664550781 2946.7431640625 123.79533386230469 2879.549072265625 124.03941345214844 4226.904296875 126.15479278564453 3400.707275390625 132.10205078125 313103.71875 135.3883056640625 3047.549072265625 141.10232543945312 18296.4921875 156.1021270751953 3883.17822265625 166.08636474609375 6430.18359375 172.0242462158203 3296.770751953125 183.11280822753906 4559.9091796875 185.16583251953125 3078.835693359375 187.10809326171875 3558.444091796875 201.12338256835938 16696.064453125 212.0922393798828 6866.97607421875 226.1781463623047 3284.570556640625 229.1185302734375 3185.475830078125 247.12948608398438 12362.6845703125 247.4230194091797 3027.985107421875 251.3675079345703 2753.540283203125 317.2808837890625 2978.330078125 324.3273620605469 3121.701904296875 326.2699279785156 13337.677734375 354.2641296386719 90759.734375 354.27728271484375 4597.60595703125 421.34393310546875 8070.7265625 422.3468933105469 3037.477294921875 430.7973937988281 2828.61181640625 436.2352294921875 2782.24755859375 463.7595520019531 3094.440673828125 475.2920837402344 2707.996826171875 510.3060302734375 2946.621337890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH0 PEPMASS=485.358673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH0 SCANS=2631 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-00di-9302000000-41ec6275711214fabc4c MS2_EXPLAINED_INTENSITY=0.9527 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.527984619140625 3219.990234375 54.244293212890625 2846.69189453125 55.05430603027344 73132.0703125 56.04952621459961 25267.765625 57.05733871459961 8802.1826171875 57.069942474365234 17846.494140625 61.32112503051758 3413.2451171875 61.878971099853516 3058.82470703125 63.25093460083008 3731.312255859375 65.960205078125 2746.0673828125 66.08724975585938 3034.36865234375 67.05426788330078 5672.15234375 70.06520080566406 24527.76953125 71.08560943603516 9129.5712890625 71.79534912109375 3049.172607421875 72.080810546875 843689.4375 77.1937484741211 2896.540283203125 77.8844985961914 2845.080810546875 81.06991577148438 5002.009765625 83.00273132324219 2701.03466796875 84.04442596435547 385078.21875 84.08078002929688 8441.748046875 85.02845001220703 17798.83203125 85.10123443603516 3704.160888671875 86.09648132324219 12360.55078125 88.03931427001953 6878.798828125 89.05985260009766 4414.3583984375 91.22509002685547 2815.57763671875 95.08556365966797 10768.4970703125 95.3126449584961 3137.57373046875 102.05188751220703 3577.07275390625 102.05504608154297 288776.03125 109.79437255859375 2862.015869140625 112.08502960205078 3611.856201171875 115.71728515625 2871.841064453125 116.78453063964844 2902.474609375 116.78715515136719 2706.0361328125 116.83460235595703 2636.74169921875 118.08638763427734 38366.33203125 123.11688995361328 3729.4091796875 126.3788833618164 3375.9345703125 126.7600326538086 2952.600830078125 130.05001831054688 40448.890625 130.67312622070312 3271.787353515625 133.0859832763672 4035.248291015625 145.30625915527344 3104.01416015625 148.056640625 4395.76513671875 148.060546875 175827.40625 149.649169921875 2578.088134765625 151.10035705566406 2756.435546875 164.4755401611328 3130.697021484375 181.20904541015625 3043.847412109375 183.11318969726562 3717.66552734375 189.12347412109375 3935.417724609375 196.6014404296875 2651.13232421875 227.4231719970703 3509.960693359375 229.1187744140625 4869.85498046875 247.12911987304688 5794.4150390625 248.41317749023438 3653.171875 273.33038330078125 2980.014892578125 286.8203430175781 3015.35986328125 307.31134033203125 3202.766357421875 308.2945861816406 3640.9677734375 310.3106994628906 103101.21875 311.1233215332031 2895.544189453125 316.6845397949219 3144.210693359375 325.1916809082031 3013.843994140625 338.3055419921875 96041.203125 340.2846984863281 23528.78125 368.2798767089844 114421.3515625 408.8232116699219 2809.73681640625 456.3891906738281 3395.69677734375 463.2704772949219 3326.9814453125 478.31317138671875 3456.587890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH1 PEPMASS=500.369385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH1 SCANS=1634 ADDUCT=[M+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-0ue9-9501040000-d4bd48656c3409596f26 MS2_EXPLAINED_INTENSITY=0.7523 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 9982.240234375 55.596744537353516 6980.63671875 55.59801483154297 43260.609375 56.049530029296875 23983.96484375 57.069923400878906 55715.07421875 59.53972625732422 3475.83056640625 60.044456481933594 136285.921875 60.05568313598633 37919.16796875 62.62324905395508 3381.958740234375 64.65838623046875 4243.12890625 67.05431365966797 25944.138671875 68.0495376586914 6318.33349609375 69.0699462890625 17611.005859375 69.43157196044922 3284.296142578125 70.0287857055664 13330.154296875 70.06340789794922 3899.269775390625 70.06517791748047 388328.15625 71.04917907714844 23815.626953125 71.08560180664062 33955.0078125 72.08084106445312 32124.1875 74.02375030517578 5329.86865234375 74.4585189819336 3426.054931640625 81.06996154785156 18210.53515625 83.06044006347656 99722.9453125 83.08562469482422 7419.46875 84.04444122314453 205614.984375 84.0556640625 4588.93798828125 84.0808334350586 612065.0625 85.0284194946289 4299.98828125 85.04782104492188 7259.91455078125 85.07612609863281 9034.99609375 85.08417510986328 14159.318359375 85.10122680664062 15821.36328125 87.05538177490234 16348.216796875 88.03936004638672 25454.529296875 88.07573699951172 8558.529296875 88.19237518310547 3531.267578125 89.0599594116211 4250.07763671875 95.06040954589844 17307.029296875 95.08565521240234 27546.0390625 96.08090209960938 4162.30810546875 97.07608795166016 20016.97265625 98.06017303466797 7211.34423828125 99.09178924560547 4388.4384765625 100.05072021484375 6794.94970703125 101.07096862792969 26382.236328125 101.10741424560547 8601.30078125 102.09153747558594 5725.42529296875 105.06997680664062 39842.62109375 106.04993438720703 6697.87353515625 106.07335662841797 10328.767578125 108.8281478881836 3881.023681640625 109.10134887695312 7355.89111328125 110.07156372070312 5136.27734375 111.09190368652344 11142.13671875 112.05057525634766 4059.837158203125 112.07581329345703 9764.7392578125 112.08710479736328 70979.015625 113.07118225097656 12182.4443359375 114.0550765991211 6136.38134765625 114.10272979736328 17706.486328125 115.08677673339844 52029.91015625 116.0707778930664 72377.2890625 123.8962631225586 3305.197998046875 129.06600952148438 13547.087890625 129.10240173339844 394072.21875 129.10574340820312 5237.1767578125 130.05007934570312 39944.51171875 130.06130981445312 10441.8671875 130.08651733398438 12983.3046875 130.09762573242188 25204.310546875 130.10585021972656 16262.7509765625 134.04501342773438 11511.5927734375 136.0869598388672 3515.915283203125 139.08680725097656 12319.9189453125 141.06625366210938 4896.11181640625 146.38421630859375 3239.045166015625 147.07666015625 31023.025390625 147.1129608154297 19695.404296875 148.07997131347656 6868.22509765625 157.1088104248047 3903.525634765625 158.092529296875 75471.7890625 174.64662170410156 3245.146728515625 175.11911010742188 76605.5625 184.1088409423828 4327.69287109375 185.09231567382812 6822.51904296875 210.08766174316406 9502.3486328125 227.3863067626953 4721.1396484375 244.09312438964844 7282.603515625 245.07749938964844 12599.79296875 245.1249542236328 6411.2998046875 253.9010467529297 3459.2724609375 256.2637634277344 120672.5859375 257.2674560546875 8531.1220703125 262.1402282714844 5688.03173828125 262.1510925292969 3324.575927734375 329.0365905761719 3444.71826171875 339.30133056640625 12065.6435546875 349.3219299316406 18677.544921875 354.28399658203125 3263.021728515625 367.2959289550781 62752.65625 367.33221435546875 108732.9296875 368.2999572753906 12188.9638671875 368.3363952636719 13846.21484375 383.14410400390625 4555.98779296875 395.33843994140625 17371.427734375 399.9364318847656 3659.76318359375 413.3491516113281 17783.8984375 438.3055114746094 7267.1533203125 452.36260986328125 4902.69580078125 482.372802734375 19463.22265625 500.3340148925781 9481.16796875 500.382080078125 943738.9375 501.3851013183594 14263.84765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH2 PEPMASS=482.358887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH2 SCANS=2247 ADDUCT=[M-H2O+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-00di-9002000000-fa2d99b90ad3e30d1013 MS2_EXPLAINED_INTENSITY=0.9133 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.486488342285156 3046.496337890625 51.520111083984375 2790.716064453125 51.7088737487793 3161.770263671875 53.44385528564453 2888.60595703125 54.71368408203125 2703.475830078125 55.934139251708984 2953.822021484375 56.33607864379883 3110.957763671875 57.06993865966797 63157.16796875 57.097408294677734 2943.653564453125 57.86722183227539 3059.173583984375 59.049171447753906 4984.17578125 61.759517669677734 3264.23291015625 64.90789794921875 3114.325439453125 67.05439758300781 3429.646484375 68.04960632324219 6049.9169921875 69.0699691772461 8446.54296875 69.33465576171875 2885.226806640625 70.0624008178711 4870.46875 70.06268310546875 3244.811767578125 70.0651626586914 1229567.375 70.06798553466797 3215.7978515625 70.08047485351562 3265.504150390625 70.34166717529297 2920.177734375 70.50470733642578 2727.720458984375 70.9336166381836 2824.48974609375 71.0855941772461 56719.81640625 72.44294738769531 2736.752685546875 73.06489562988281 3105.04541015625 78.85794067382812 2780.665283203125 79.60554504394531 3493.201904296875 83.08558654785156 4112.1640625 84.04443359375 9280.5947265625 84.08082580566406 3470.184326171875 85.10124969482422 19788.958984375 87.044189453125 3761.77294921875 89.05809783935547 6022.77685546875 89.05976867675781 100587.6640625 90.5880355834961 2980.514892578125 98.09648132324219 8821.34375 107.49749755859375 2734.814208984375 108.7633285522461 2988.34375 110.07146453857422 6324.74853515625 115.08698272705078 3732.135498046875 115.84191131591797 3288.99609375 117.67411041259766 2724.564208984375 119.65739440917969 2982.3603515625 119.88677978515625 2968.36279296875 130.04998779296875 16494.87109375 130.0864715576172 5172.1201171875 133.08607482910156 59845.359375 142.2544708251953 2877.04638671875 147.0765838623047 12259.1552734375 169.23699951171875 3033.00048828125 177.11227416992188 25607.1640625 195.12290954589844 8110.53466796875 204.89842224121094 2896.61572265625 221.1383056640625 7291.16357421875 232.43557739257812 3172.599365234375 239.14926147460938 3925.2724609375 244.1296844482422 28004.5234375 256.463134765625 3247.261962890625 271.2633056640625 12753.0517578125 283.1754150390625 57771.92578125 308.2951354980469 265097.90625 309.3009338378906 2970.607177734375 315.2896423339844 5403.7197265625 336.2900085449219 246613.046875 338.4951477050781 3641.793701171875 409.4558410644531 3474.99951171875 428.8959655761719 3012.013671875 465.3790283203125 57705.91015625 482.3287658691406 4320.10546875 482.3591003417969 28644.44921875 482.39581298828125 13482.890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH3 PEPMASS=519.343201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH3 SCANS=2694 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-00di-3900000000-c59901baf7fd889e97b6 MS2_EXPLAINED_INTENSITY=0.8903 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699577331543 6565.0830078125 57.19039535522461 2942.38525390625 58.493011474609375 2819.0830078125 60.5373420715332 2506.301513671875 63.29154968261719 2818.486083984375 64.09698486328125 3115.1220703125 64.66837310791016 3077.77978515625 67.05437469482422 5858.40380859375 70.02886199951172 10182.9638671875 71.08566284179688 5420.94677734375 80.96728515625 2853.951171875 81.004638671875 3093.55859375 81.66746520996094 2662.4296875 85.10128021240234 3665.55126953125 87.05536651611328 5873.90234375 88.03939056396484 115784.7421875 91.05439758300781 10080.5771484375 93.0699234008789 5478.169921875 95.08580780029297 4646.408203125 98.9532470703125 2933.520263671875 103.05437469482422 27074.69140625 110.07147216796875 4481.72900390625 120.07695007324219 3871.300048828125 120.08097076416016 312373.40625 121.08441162109375 6137.22998046875 130.06546020507812 3329.147216796875 136.11325073242188 3090.86328125 158.0420684814453 2984.58203125 166.08642578125 131730.359375 166.091064453125 3667.1357421875 177.5811309814453 3101.489013671875 180.21035766601562 2851.6630859375 180.39793395996094 2996.961669921875 190.31451416015625 3105.885498046875 196.81106567382812 2659.809814453125 200.07066345214844 3134.1552734375 211.5411834716797 3086.521484375 214.13681030273438 2601.01904296875 227.385498046875 3414.348876953125 250.87100219726562 3536.237060546875 310.9559020996094 3175.245361328125 318.4512939453125 2971.991455078125 336.2891540527344 2870.23974609375 354.263916015625 15062.3896484375 358.31103515625 6246.96337890625 386.3050231933594 6372.6455078125 433.0746154785156 3028.94677734375 466.2122802734375 3353.358642578125 519.274169921875 5928.08251953125 524.4617919921875 3016.272705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH4 PEPMASS=519.343079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH4 SCANS=2657 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-00di-1900000000-81615ee7dd7d27ce7391 MS2_EXPLAINED_INTENSITY=0.8976 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.21862030029297 3144.26953125 58.557273864746094 2861.489501953125 61.81315612792969 2941.776123046875 62.593257904052734 2952.4453125 66.0414810180664 2662.002197265625 66.1266098022461 2851.7783203125 71.0855712890625 4200.56201171875 73.63292694091797 2959.79248046875 74.0237045288086 10378.630859375 82.7682876586914 2885.869384765625 83.56868743896484 3121.343017578125 86.0964584350586 9074.1962890625 86.26608276367188 2821.393310546875 87.05538940429688 10079.7705078125 89.05968475341797 3792.539794921875 91.05451965332031 3024.03857421875 92.91568756103516 2858.766845703125 93.06993865966797 9549.978515625 95.93562316894531 2940.06201171875 101.131103515625 2616.72021484375 101.37454986572266 2706.1015625 103.05430603027344 39881.53125 115.81513977050781 2842.038818359375 120.0809555053711 528208.4375 121.08425903320312 8756.88671875 121.81181335449219 3298.597412109375 121.84256744384766 2868.57275390625 123.90526580810547 3141.7490234375 132.95526123046875 3361.074951171875 133.06092834472656 3910.50048828125 166.0537109375 4463.99365234375 166.58580017089844 2838.7470703125 168.0491485595703 8634.919921875 208.59335327148438 3064.2294921875 224.12796020507812 2894.5517578125 234.53411865234375 3053.499755859375 299.0621032714844 7038.6904296875 327.0394287109375 3135.3486328125 331.20245361328125 3142.0771484375 345.57080078125 3348.488525390625 358.3106384277344 26864.908203125 385.9720153808594 3232.332763671875 386.30572509765625 17359.30859375 466.7166748046875 2808.540771484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH5 PEPMASS=486.353729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(19-23(29)30)24(31)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,29,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=JERDZSWLKBXROM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH5 SCANS=1961 ADDUCT=[M+NH3+H]+ EXACTMASS=468.31994 FORMULA=C25H44N2O6 SPLASH=splash10-001i-9711000000-b42a2be430e75c617bc0 MS2_EXPLAINED_INTENSITY=0.9449 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.18368911743164 2936.279052734375 55.05424118041992 5584.96875 55.53836441040039 2890.611328125 56.0495491027832 63744.94921875 57.03356170654297 5630.57861328125 57.06991958618164 22826.41015625 57.612571716308594 2790.153076171875 58.94138717651367 2883.1845703125 61.01068115234375 4388.1279296875 61.35923385620117 2918.279052734375 62.32880401611328 3034.994873046875 62.976806640625 3143.494873046875 65.88587188720703 3330.60986328125 67.05431365966797 16524.693359375 69.0699234008789 6254.17724609375 70.06519317626953 7034.8662109375 71.08560943603516 15594.4521484375 74.05513000488281 3216.219970703125 74.06009674072266 244523.828125 81.0699234008789 14693.7646484375 83.06043243408203 111865.8359375 83.08555603027344 7387.02978515625 84.04444885253906 540570.9375 84.07923889160156 6652.56884765625 84.08084869384766 139338.109375 85.02845764160156 10939.6923828125 85.1011734008789 9680.6875 85.13308715820312 2736.965576171875 87.05532836914062 3851.299072265625 88.03923034667969 4872.42626953125 88.07573699951172 4629.52099609375 95.08555603027344 9829.0458984375 97.1013412475586 5321.8134765625 101.07106018066406 57482.0390625 102.05513000488281 20275.244140625 102.09139251708984 4186.1611328125 109.10130310058594 9182.025390625 112.07572174072266 6400.7666015625 118.68665313720703 2894.024169921875 119.08172607421875 4579.1376953125 120.06570434570312 16532.517578125 129.0659637451172 11896.5732421875 129.0994415283203 4108.16015625 129.10243225097656 92948.25 130.0467529296875 6505.501953125 130.05003356933594 355186.21875 130.08641052246094 7619.09521484375 140.0706329345703 3382.89208984375 147.07656860351562 481694.8125 147.11326599121094 4953.224609375 150.0551300048828 3849.22119140625 170.04495239257812 11978.5888671875 173.66177368164062 2921.606201171875 183.51596069335938 3342.757080078125 190.66619873046875 2948.82080078125 212.1030731201172 8794.3115234375 213.08729553222656 18655.384765625 230.11395263671875 6234.21630859375 231.09783935546875 8209.6650390625 237.65602111816406 3280.46240234375 238.2529296875 3184.596435546875 239.23690795898438 4806.08544921875 248.1240997314453 9054.966796875 256.2549743652344 4061.03125 256.2637634277344 109518.5390625 284.6324462890625 2933.45654296875 294.2794189453125 5207.505859375 312.2903747558594 17129.392578125 312.62091064453125 3019.025634765625 322.2745056152344 16943.5546875 339.30145263671875 10920.2802734375 340.2847595214844 17074.513671875 367.29595947265625 73080.5625 367.33245849609375 21474.486328125 399.9155578613281 2879.53173828125 431.9940490722656 3089.03125 451.31610107421875 17113.751953125 468.3440246582031 46112.25390625 468.3796081542969 26840.173828125 486.2914123535156 4804.4921875 486.3908996582031 33188.40234375 487.3263244628906 8504.5966796875 512.9598388671875 3364.0556640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH6 PEPMASS=459.306488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)24-18(16-21(28)29)22(30)25-19(17-26)23(31)32/h18-19,26H,2-17H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=POWOLNGPLPZRDR-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH6 SCANS=1854 ADDUCT=[M+H]+ EXACTMASS=458.2992 FORMULA=C23H42N2O7 SPLASH=splash10-03dr-9211000000-2c9edd1220e999e542dd MS2_EXPLAINED_INTENSITY=0.9271 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.041046142578125 2758.20849609375 57.069950103759766 15762.775390625 60.04446792602539 145859.59375 67.05429077148438 3102.643798828125 70.02881622314453 11389.94140625 71.08561706542969 5738.96240234375 71.93379211425781 2810.86669921875 74.02371215820312 9133.958984375 81.06997680664062 7276.4384765625 83.08551025390625 3152.31982421875 83.82291412353516 2614.080078125 84.08085632324219 9398.0009765625 85.08431243896484 3986.444091796875 85.101318359375 8399.9892578125 87.05533599853516 5814.47412109375 87.94844818115234 2758.407958984375 88.03938293457031 113663.0078125 89.059814453125 4004.849365234375 95.08566284179688 6455.8671875 106.0499267578125 20397.509765625 106.6070556640625 2892.095703125 108.10679626464844 2897.947998046875 111.40657806396484 2748.937744140625 115.81663513183594 2886.81005859375 116.03434753417969 13201.798828125 120.39976501464844 2878.9755859375 129.1023406982422 3876.914306640625 133.06112670898438 5139.3115234375 134.04505920410156 22152.81640625 140.03453063964844 4083.455810546875 157.06092834472656 4428.4365234375 167.2345733642578 3274.458251953125 203.06637573242188 15164.466796875 211.19541931152344 2908.705322265625 221.07688903808594 4985.193359375 238.26768493652344 3285.3291015625 252.32437133789062 2922.344482421875 292.2356872558594 3274.6064453125 298.2748107910156 7957.560546875 308.25909423828125 2981.034912109375 310.27490234375 10048.1015625 326.269287109375 33308.69921875 354.26446533203125 12399.1591796875 356.1060485839844 3211.256591796875 441.29638671875 33391.8203125 459.3287658691406 5099.27099609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH7 PEPMASS=473.322144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH7 SCANS=1993 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-00di-9401000000-c6d9ef64b3e740923396 MS2_EXPLAINED_INTENSITY=0.9382 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.590301513671875 2968.809326171875 54.41038131713867 2793.369384765625 54.53468322753906 3138.748779296875 55.0543212890625 5184.564453125 56.0495491027832 42694.86328125 57.03364562988281 3161.252197265625 57.06991958618164 21784.10546875 58.065250396728516 6190.16796875 60.04446029663086 59063.77734375 61.78245162963867 3106.24853515625 65.26565551757812 3052.6279296875 65.58921813964844 2920.337646484375 67.05425262451172 3940.251708984375 70.02883911132812 11633.8740234375 71.08560943603516 10026.6826171875 74.02364349365234 4494.55224609375 74.06009674072266 222301.921875 75.0634765625 2813.2744140625 81.07005310058594 4132.61328125 82.1719970703125 2837.037353515625 83.08553314208984 3783.8740234375 84.04444122314453 100730.65625 84.08086395263672 10279.666015625 85.02835083007812 2852.52587890625 85.10133361816406 4075.044189453125 86.53559112548828 2766.034423828125 87.05540466308594 11304.0654296875 88.03787231445312 2458.439697265625 88.03936767578125 136399.40625 89.56724548339844 3113.11767578125 91.0542984008789 23337.56640625 94.6828384399414 2966.643798828125 95.08565521240234 9736.4697265625 96.04447937011719 6306.40283203125 96.75779724121094 3064.621337890625 98.06009674072266 4641.8876953125 98.096435546875 3019.056396484375 98.69961547851562 2746.945068359375 98.90916442871094 2780.601806640625 102.05506134033203 83358.234375 104.08718872070312 3004.76904296875 106.05020904541016 5232.71240234375 111.05554962158203 3174.554443359375 114.5543441772461 2720.771728515625 116.03447723388672 3287.58544921875 120.06568908691406 75755.9140625 126.63775634765625 2973.14990234375 129.10247802734375 5167.88818359375 130.050048828125 44717.9375 130.10604858398438 3200.272705078125 133.0609588623047 15019.7841796875 134.0449981689453 8305.3232421875 134.06422424316406 3223.807861328125 138.05520629882812 12418.724609375 139.51931762695312 3987.703369140625 141.01951599121094 2764.14013671875 148.06057739257812 52997.328125 153.46307373046875 2737.710693359375 157.06089782714844 3529.47119140625 171.0766143798828 5404.65625 182.30870056152344 2715.57080078125 189.0043182373047 2717.733154296875 189.08680725097656 3020.35400390625 199.07154846191406 6699.96240234375 217.0822296142578 34303.87109375 235.0930938720703 6380.45068359375 248.96939086914062 3026.591552734375 312.2900085449219 40153.3125 318.3776550292969 3166.155517578125 326.26971435546875 8506.4140625 340.2848815917969 35005.96875 354.2643127441406 17396.251953125 368.27978515625 13751.4873046875 389.69024658203125 2880.9345703125 437.30120849609375 3221.6767578125 455.3121032714844 57774.91796875 473.1035461425781 2977.871337890625 481.7351989746094 2864.2041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH8 PEPMASS=473.322235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH8 SCANS=1938 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-01qa-9700100000-f122acb8d3fc22ed23f7 MS2_EXPLAINED_INTENSITY=0.9253 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.59030532836914 2911.94287109375 52.92197036743164 2917.649658203125 54.09316635131836 2665.3076171875 56.049591064453125 12448.2763671875 57.0699348449707 19767.826171875 60.04308319091797 2960.21923828125 60.043251037597656 4218.86669921875 60.04446792602539 236259.03125 61.625579833984375 2865.634521484375 62.19162368774414 2987.626220703125 63.38870620727539 2990.92138671875 67.05427551269531 5964.4287109375 69.06997680664062 4783.6845703125 70.02885437011719 6353.3623046875 71.08561706542969 12507.931640625 74.0601577758789 12756.3671875 80.04957580566406 3944.55419921875 81.06999206542969 5892.99169921875 83.08563232421875 4698.73291015625 84.04444885253906 206570.515625 84.08085632324219 11899.46875 85.02848815917969 4293.0107421875 85.1012954711914 10409.775390625 87.05536651611328 11002.8408203125 88.03939056396484 3534.9208984375 88.38212585449219 3118.7900390625 91.0542984008789 16403.5 95.08566284179688 9491.4619140625 96.04444885253906 3907.31005859375 102.0550765991211 89394.1640625 109.10155487060547 3086.080810546875 110.48158264160156 2988.30078125 112.23137664794922 2593.53515625 119.52979278564453 3002.872802734375 122.41456604003906 2959.506103515625 126.05523681640625 6885.90283203125 129.102294921875 7099.2392578125 130.05003356933594 75361.171875 130.05319213867188 4121.7626953125 132.2267303466797 2583.900390625 133.06097412109375 7996.63623046875 138.0552215576172 8801.6845703125 144.03065490722656 3560.065185546875 147.07676696777344 4427.83203125 148.05662536621094 7012.8203125 148.06057739257812 238722.484375 169.2993927001953 3158.496337890625 171.07672119140625 3407.467041015625 183.27908325195312 2932.263916015625 183.75299072265625 2900.642822265625 199.0716094970703 12025.7666015625 205.79161071777344 2727.419189453125 207.40548706054688 3350.101318359375 216.1970977783203 2898.33935546875 217.0823974609375 12184.529296875 235.09268188476562 15578.0400390625 259.7010498046875 2920.572998046875 262.923828125 2840.35546875 280.2637939453125 5447.5302734375 298.2743835449219 9234.3642578125 306.0516662597656 3166.98876953125 308.25933837890625 6155.6376953125 316.71087646484375 2644.23681640625 326.2693786621094 36589.49609375 368.2795715332031 5873.14599609375 447.94122314453125 2979.681640625 455.31207275390625 48840.87890625 455.3313293457031 5023.0224609375 456.62713623046875 2749.95654296875 473.30841064453125 5909.11083984375 473.3461608886719 9056.033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWH9 PEPMASS=471.342773 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H46N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-20(18-22(29)30)24(31)27-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=YAGGXOAXHYUJTK-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWH9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWH9 SCANS=2593 ADDUCT=[M+H]+ EXACTMASS=470.33559 FORMULA=C25H46N2O6 SPLASH=splash10-0079-9201000000-0b07c4b1c9f23d14449f MS2_EXPLAINED_INTENSITY=0.8979 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 21116.427734375 57.0699462890625 20080.626953125 57.64603805541992 2834.383544921875 62.79143142700195 2823.756591796875 67.05433654785156 6707.40576171875 70.0287857055664 17832.939453125 71.08563995361328 8856.396484375 72.08082580566406 243221.75 74.00953674316406 2560.23095703125 75.73418426513672 2842.562744140625 81.06995391845703 5481.52294921875 82.06526947021484 3536.625732421875 84.0444564819336 3313.694580078125 85.10128784179688 7652.2607421875 87.05528259277344 3741.2353515625 88.0374755859375 5534.9814453125 88.03936004638672 321891.25 89.05978393554688 7909.3505859375 89.30532836914062 3242.4404296875 95.08565521240234 6008.58642578125 95.94345092773438 3200.68359375 97.05338287353516 3065.433349609375 99.09187316894531 6090.03173828125 105.06980895996094 3623.23779296875 105.53762817382812 2662.111572265625 106.52865600585938 2797.94677734375 108.75926971435547 2977.89501953125 118.08642578125 142417.203125 118.40504455566406 2632.4970703125 118.4638671875 2648.8583984375 119.77032470703125 2967.407958984375 122.71414184570312 2968.91943359375 127.08677673339844 10236.3671875 128.148193359375 3023.845458984375 129.26901245117188 2646.620361328125 133.08612060546875 4288.38916015625 137.14923095703125 2539.962890625 142.08612060546875 2949.476806640625 145.40985107421875 3487.329345703125 152.07073974609375 6966.93115234375 169.09767150878906 3425.5595703125 170.36537170410156 2943.31982421875 171.15562438964844 2954.1220703125 173.09225463867188 4501.34912109375 177.11302185058594 3841.459716796875 187.1079559326172 8930.7978515625 198.07574462890625 3843.209716796875 215.10247802734375 5652.0830078125 226.16363525390625 3813.144775390625 233.11354064941406 8873.40625 259.1526184082031 2897.1748046875 263.037109375 3353.59716796875 284.8694763183594 2797.4853515625 313.7867431640625 2953.59716796875 326.2695007324219 5027.22265625 354.2640380859375 70319.1640625 392.78924560546875 2807.463134765625 407.32720947265625 4112.40673828125 433.1875305175781 3192.72314453125 443.655029296875 2831.86083984375 471.32550048828125 19306.68359375 471.36700439453125 7579.35595703125 482.4058837890625 2652.787841796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHA PEPMASS=515.332642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(16-18-23(30)31)25(34)28-21(26(35)36)17-19-24(32)33/h20-21H,2-19H2,1H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=BFSJHBBYAYIGRG-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHA SCANS=1918 ADDUCT=[M+H]+ EXACTMASS=514.32542 FORMULA=C26H46N2O8 SPLASH=splash10-0f89-9601000000-5a030c6fe88558477873 MS2_EXPLAINED_INTENSITY=0.8955 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 24677.693359375 57.06993103027344 9679.5078125 57.538726806640625 2827.9072265625 63.909053802490234 2555.034423828125 69.06995391845703 5838.37744140625 70.06519317626953 21142.22265625 71.04911804199219 3384.60546875 71.08556365966797 10431.5498046875 74.06009674072266 4907.82470703125 79.57461547851562 2982.57958984375 80.66439056396484 2804.73974609375 83.21867370605469 3663.990966796875 84.04444122314453 448256.1875 84.08084869384766 27157.08984375 84.72550964355469 2961.87890625 85.02845764160156 11628.375 85.04788970947266 4121.7109375 85.08416748046875 3379.61376953125 85.10121154785156 6543.1904296875 85.34790802001953 3094.88525390625 89.0597152709961 6231.7978515625 89.46459197998047 3094.914306640625 90.05144500732422 3489.583984375 90.9537582397461 2676.751220703125 102.0550765991211 242127.03125 106.85436248779297 2785.187255859375 119.87808227539062 3515.56591796875 129.1024627685547 10093.6689453125 130.05003356933594 42338.67578125 130.10585021972656 3305.697509765625 133.00144958496094 2875.837158203125 133.08615112304688 3853.91162109375 144.1935577392578 2990.758056640625 148.06056213378906 129161.7890625 149.86825561523438 2685.3623046875 163.81910705566406 3471.77001953125 164.7894287109375 3333.311767578125 165.48443603515625 2816.37744140625 175.11898803710938 3674.275146484375 177.1119842529297 3415.576904296875 183.54307556152344 3185.52685546875 189.88548278808594 2831.3818359375 221.1387176513672 3229.936767578125 258.27911376953125 3725.597412109375 259.0927734375 7168.76953125 310.2745361328125 4874.90576171875 340.2850646972656 16381.55078125 344.0875244140625 3091.971435546875 368.27984619140625 83094.5234375 379.9769287109375 2877.413330078125 385.8996276855469 2933.80712890625 428.6503601074219 2801.5498046875 456.52703857421875 2918.270263671875 515.400390625 45351.62109375 516.984130859375 3134.111328125 538.5047607421875 3379.651611328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHB PEPMASS=514.348633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H47N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)28-20(17-19-24(32)33)25(34)29-21(26(35)36)16-18-22(27)30/h20-21H,2-19H2,1H3,(H2,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=NQJFSSZTVZZYNF-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHB SCANS=1767 ADDUCT=[M+H]+ EXACTMASS=513.3414 FORMULA=C26H47N3O7 SPLASH=splash10-01x0-9511040000-98f59350ecb07a36f296 MS2_EXPLAINED_INTENSITY=0.7428 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05419158935547 4447.7099609375 56.049522399902344 82479.40625 57.03355026245117 4638.4775390625 57.06992721557617 64544.421875 57.15401840209961 3793.252685546875 57.15428924560547 5345.3056640625 57.15528869628906 57646.9453125 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12541.34765625 339.3008728027344 15918.892578125 340.28515625 6493.078125 349.3227844238281 4777.89697265625 354.30072021484375 10024.4599609375 367.2955017089844 147777.671875 367.33160400390625 38053.69921875 368.280029296875 15963.7265625 368.33624267578125 6632.6875 378.3119201660156 10090.7626953125 395.338134765625 23462.556640625 402.90643310546875 4820.529296875 413.3486328125 42466.7421875 432.56549072265625 4464.12109375 451.53497314453125 5115.984375 452.36029052734375 6413.6201171875 470.370361328125 7372.45947265625 476.37542724609375 4330.52392578125 479.3589782714844 8870.5810546875 496.3851318359375 13242.5869140625 504.1004638671875 4507.4375 514.3967895507812 1293855.375 514.4381713867188 12379.6982421875 515.3999633789062 18958.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHC PEPMASS=523.349243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)30-22(16-17-25(33)34)26(35)31-23(27(36)37)18-21-19-28-20-29-21/h19-20,22-23H,2-18H2,1H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WZFNEKWMZRDMSX-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHC SCANS=1686 ADDUCT=[M+H]+ EXACTMASS=522.34174 FORMULA=C27H46N4O6 SPLASH=splash10-03di-2902020000-8d7044907877ef45be62 MS2_EXPLAINED_INTENSITY=0.8468 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 20113.34375 57.06991958618164 14255.1171875 58.15007019042969 24291.158203125 58.35919189453125 3074.322509765625 59.95277786254883 4463.02783203125 63.71977996826172 3345.92578125 67.05421447753906 6020.373046875 68.04951477050781 11333.8583984375 70.06519317626953 4016.098388671875 71.08558654785156 10465.0244140625 72.97329711914062 2973.964111328125 81.04473114013672 22546.3359375 82.05262756347656 11867.0546875 83.0604476928711 246401.96875 84.04289245605469 6184.107421875 84.04444122314453 78904.0390625 84.0807876586914 21274.619140625 85.02848815917969 4380.9384765625 85.10124969482422 4438.07373046875 93.04480743408203 191681.8125 93.0467529296875 6523.70068359375 94.04817199707031 5110.41162109375 94.99217987060547 2826.126220703125 95.06047058105469 89331.03125 95.08552551269531 6540.6416015625 96.33702087402344 3526.778564453125 101.85989379882812 3042.713623046875 102.05510711669922 38132.21875 102.58834838867188 3324.539306640625 103.26579284667969 3397.646484375 105.06981658935547 3560.35595703125 105.1902847290039 3403.177978515625 109.06340789794922 4230.4873046875 110.06602478027344 6181.96923828125 110.07127380371094 1944665.375 110.07596588134766 7730.275390625 110.0777359008789 5248.73583984375 110.10196685791016 3069.9111328125 111.05545043945312 5117.89208984375 111.06844329833984 9203.115234375 111.07478332519531 47391.48046875 112.08679962158203 3697.383544921875 125.19078826904297 3788.297119140625 129.10235595703125 5139.2236328125 139.68960571289062 3852.236328125 153.0913848876953 3681.374755859375 156.07688903808594 285219.5625 157.08023071289062 17691.32421875 176.08197021484375 14472.37109375 194.09246826171875 11157.76953125 221.10345458984375 14263.6376953125 239.11422729492188 4731.2861328125 249.09800720214844 9020.1083984375 267.1092834472656 22702.484375 285.1197509765625 57474.66796875 291.5778503417969 2828.0830078125 303.1253967285156 2773.06396484375 332.30694580078125 4639.35400390625 348.3012390136719 245864.453125 348.3154602050781 7290.20947265625 349.30511474609375 7458.2470703125 376.296142578125 385690.34375 377.2996826171875 28672.4921875 394.3066101074219 14564.837890625 449.6270751953125 3349.876953125 505.3388671875 53659.26953125 505.36077880859375 2278.966064453125 523.3211669921875 11600.830078125 523.34912109375 484943.1875 523.4027099609375 40179.19140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHD PEPMASS=499.374268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHD SCANS=2921 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f89-9602000000-53a8cb23559c6008e9e4 MS2_EXPLAINED_INTENSITY=0.9774 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 43179.66796875 57.0699462890625 19890.728515625 57.28800582885742 3180.673583984375 67.05422973632812 3764.841796875 69.06999206542969 24010.228515625 71.08562469482422 13092.0615234375 74.52647399902344 2798.553955078125 75.5353775024414 2814.596435546875 79.0543212890625 4871.3818359375 83.08560180664062 3140.041259765625 84.0444564819336 573241.5625 85.02847290039062 29020.2265625 85.1012954711914 4784.14501953125 86.09651184082031 319335.34375 86.10491180419922 3258.169189453125 88.31077575683594 2941.210693359375 89.05982971191406 18140.287109375 95.08566284179688 10543.2197265625 96.0954818725586 2953.929443359375 102.05509948730469 478238.625 105.06999969482422 114465.59375 106.07344818115234 6410.080078125 115.26827239990234 2662.595458984375 130.05010986328125 4769.8916015625 131.0857696533203 4658.54296875 132.10208129882812 71447.5546875 133.086181640625 10980.509765625 147.0806427001953 6793.46240234375 148.06053161621094 26043.23046875 149.49111938476562 2935.879150390625 150.817626953125 2894.5126953125 177.1125946044922 3783.32470703125 192.38221740722656 2836.74853515625 199.6448211669922 2838.640625 204.4301300048828 2855.446533203125 215.13912963867188 4038.0595703125 243.13458251953125 8909.314453125 256.2644348144531 2668.5703125 257.267822265625 4122.6318359375 262.5335998535156 2978.3876953125 302.1568603515625 2804.295654296875 324.3265380859375 22889.771484375 340.2848205566406 43750.17578125 340.29644775390625 3375.624755859375 352.3216247558594 13559.6328125 354.7092590332031 2740.819580078125 368.2799072265625 187631.125 369.2824401855469 3408.4013671875 406.259521484375 2994.8388671875 419.0839538574219 3611.06640625 421.31463623046875 3170.947998046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHE PEPMASS=499.374115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHE SCANS=2846 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-000i-9202000000-0c4dd7e129d065c8d843 MS2_EXPLAINED_INTENSITY=0.9434 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.17694091796875 3474.73388671875 56.04953384399414 5977.4189453125 56.5817985534668 3890.143310546875 57.06993865966797 15222.529296875 57.68943786621094 2954.11279296875 63.71199035644531 2861.08349609375 64.21330261230469 2876.592529296875 66.80782318115234 3155.681396484375 67.05432891845703 6730.65576171875 67.31278228759766 2682.22998046875 69.0699234008789 92061.2578125 69.79684448242188 3518.265869140625 71.08557891845703 6587.37255859375 72.69721984863281 3318.845703125 73.0284194946289 5830.0166015625 76.01110076904297 2823.60107421875 79.0542221069336 3843.539794921875 79.62628173828125 3310.070068359375 81.06989288330078 5700.3046875 83.06050109863281 15705.2939453125 84.04273223876953 5039.6904296875 84.04441833496094 164660.8125 84.08084106445312 3348.346435546875 84.76923370361328 3671.986572265625 85.02845001220703 3936.1728515625 85.04776000976562 6914.7763671875 85.10113525390625 5168.935546875 86.09272003173828 5329.39599609375 86.09642791748047 1282799.25 87.09984588623047 9371.8349609375 89.05973052978516 18207.720703125 92.4181137084961 3484.33642578125 92.59235382080078 3334.986328125 95.0855941772461 7561.09375 101.07083892822266 3585.90576171875 102.05502319335938 44102.39453125 103.78707885742188 3039.95751953125 105.06993865966797 111379.359375 106.0732650756836 7623.390625 109.10115814208984 2937.61376953125 110.2753677368164 3236.356689453125 113.96049499511719 3029.74169921875 121.06500244140625 5275.08935546875 130.04998779296875 61993.71875 130.7039031982422 3309.00537109375 133.0859375 12377.1376953125 140.18121337890625 3067.437744140625 140.6601104736328 3258.09765625 143.9881591796875 3567.16162109375 146.67433166503906 2992.08251953125 147.07650756835938 9012.8203125 147.08041381835938 6252.30712890625 148.06051635742188 230305.765625 149.020751953125 4027.91650390625 151.48085021972656 2993.910400390625 154.76028442382812 2958.53271484375 163.435302734375 3726.2236328125 164.4654998779297 2930.3193359375 177.1122589111328 5243.162109375 188.62098693847656 3920.189697265625 206.79736328125 3002.8125 256.2635498046875 13022.4619140625 257.2668151855469 11310.6806640625 261.1445617675781 5182.4521484375 273.43646240234375 3271.9287109375 301.7426452636719 3152.56298828125 306.4590148925781 3218.007568359375 319.2773132324219 3278.564453125 324.3262939453125 228392.671875 340.3033752441406 4119.203125 352.3212585449219 158286.890625 368.2991943359375 11475.2763671875 387.2882080078125 3451.230224609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHF PEPMASS=514.385193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(31)29-22(19-20-25(32)33)26(34)30-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=CXKPUZZIJQCJFK-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHF SCANS=1552 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-f66bbacbaf843d073cc4 MS2_EXPLAINED_INTENSITY=0.8253 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05431365966797 6898.2412109375 56.04954528808594 41436.953125 57.0699577331543 23720.93359375 57.08074188232422 3030.360107421875 57.154090881347656 23890.900390625 58.065147399902344 5683.51953125 62.449642181396484 3150.517822265625 64.60069274902344 3174.538330078125 67.05433654785156 31607.29296875 69.06996154785156 18510.13671875 70.06520080566406 26899.328125 70.5267105102539 3009.171875 71.0855712890625 16800.0390625 80.24727630615234 3185.1904296875 81.0699462890625 14267.21875 83.06046295166016 4305.87451171875 84.0444564819336 187536.3125 84.06031036376953 3577.257568359375 84.07655334472656 3692.891357421875 84.08079528808594 1545248.0 84.08417510986328 6333.6328125 84.08705139160156 3454.48095703125 84.10054779052734 3495.28955078125 85.02842712402344 6585.17529296875 85.04777526855469 6456.04931640625 85.06488800048828 9011.1923828125 85.0779037475586 4477.064453125 85.08422088623047 66306.9765625 85.10126495361328 6248.755859375 85.76719665527344 4474.79443359375 86.8686752319336 3227.49560546875 91.054443359375 3912.488525390625 94.0396957397461 3248.8232421875 94.06519317626953 4710.18115234375 95.0855941772461 9903.431640625 99.114501953125 3511.76611328125 101.10745239257812 28295.12890625 102.05509185791016 75275.4140625 102.09152221679688 2871.91748046875 103.05457305908203 3476.5791015625 105.0699234008789 9971.736328125 106.07347869873047 5000.71630859375 109.1013412475586 5000.42578125 111.09184265136719 24679.23046875 112.01365661621094 3256.934326171875 112.07589721679688 29773.07421875 112.98779296875 3100.86328125 121.06531524658203 4031.572265625 128.53672790527344 3180.38427734375 129.09619140625 4171.64013671875 129.1024169921875 1043928.0625 130.05003356933594 30059.18359375 130.08645629882812 75649.8359375 130.0994873046875 3929.73388671875 130.1057891845703 34181.9609375 131.05352783203125 6299.16943359375 147.0766143798828 36319.40625 147.1129913330078 115311.0546875 148.06060791015625 11691.9482421875 148.0798797607422 7266.09423828125 161.76564025878906 2999.469482421875 177.64402770996094 3117.003662109375 178.51992797851562 3060.167724609375 195.11305236816406 5194.58935546875 203.10804748535156 3578.596435546875 213.1236114501953 4785.091796875 240.13450622558594 11516.46484375 256.26385498046875 8413.1328125 258.14501953125 7501.8427734375 258.2793273925781 12020.533203125 276.1556091308594 21234.294921875 315.6654357910156 3136.5625 322.3107604980469 7369.326171875 323.8839416503906 3523.745361328125 339.6257019042969 3198.11474609375 349.3216552734375 45997.8828125 350.3247375488281 9108.1318359375 367.33233642578125 340017.40625 367.3434753417969 2684.859619140625 368.2796325683594 9692.2421875 368.33599853515625 41877.46484375 385.34271240234375 14314.818359375 436.80474853515625 4509.7177734375 461.52630615234375 3693.28955078125 478.3650817871094 5909.123046875 496.3749084472656 25363.796875 497.3566589355469 5115.2197265625 514.3849487304688 515490.1875 514.4378051757812 28611.357421875 515.388671875 7921.69580078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHG PEPMASS=533.358765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=VMTRMCQPDZJEAC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHG SCANS=2747 ADDUCT=[M+H]+ EXACTMASS=532.35124 FORMULA=C30H48N2O6 SPLASH=splash10-00di-2901000000-5b2bdee458428aedb4c4 MS2_EXPLAINED_INTENSITY=0.9474 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.50959396362305 2989.286865234375 57.069908142089844 6100.08837890625 58.069847106933594 3015.96875 61.38300323486328 3476.23095703125 67.05426025390625 6356.26171875 71.08557891845703 7152.0986328125 73.79484558105469 3296.72705078125 81.06990051269531 5883.06689453125 84.04273223876953 4034.116943359375 84.04443359375 257176.296875 84.08088684082031 9587.7958984375 85.02842712402344 5923.15771484375 85.1011962890625 3867.695556640625 85.84919738769531 3190.572509765625 91.0543212890625 6477.353515625 93.06999969482422 19743.380859375 95.08560180664062 6710.32080078125 102.05506896972656 185798.8125 103.05435180664062 60414.98046875 106.72956848144531 3108.691650390625 107.04936981201172 5755.98193359375 110.07149505615234 5525.6328125 117.15753173828125 3406.38232421875 119.04928588867188 3775.845458984375 120.07547760009766 4250.66552734375 120.07600402832031 5956.119140625 120.08092498779297 987923.9375 120.08677673339844 2918.314697265625 120.0881576538086 4211.06640625 121.0843276977539 12423.9736328125 128.64646911621094 3119.899658203125 130.05003356933594 29916.705078125 131.04931640625 4340.48974609375 133.08612060546875 2750.304443359375 136.07586669921875 13097.76171875 136.52410888671875 2760.437255859375 145.32777404785156 3197.904296875 148.06056213378906 89020.09375 151.5041961669922 2620.392578125 153.13111877441406 3134.395263671875 166.08639526367188 47519.0234375 174.3465576171875 3355.68212890625 182.79417419433594 2908.406982421875 217.9977264404297 2852.93798828125 227.38719177246094 3523.25048828125 240.5899200439453 3346.6162109375 261.95794677734375 3059.356689453125 264.92901611328125 3249.3896484375 270.0403747558594 2829.39453125 277.11865234375 6565.09765625 295.1288757324219 6793.73779296875 340.2854919433594 13870.0126953125 350.64788818359375 2872.284423828125 358.31072998046875 53214.83984375 368.2797546386719 56720.921875 384.9659118652344 3449.47998046875 386.3057861328125 47243.765625 391.3392639160156 3084.777587890625 446.46685791015625 3290.470947265625 487.65765380859375 3246.3720703125 533.3638305664062 4213.4443359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHH PEPMASS=483.343018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(29)27-21(18-19-24(30)31)25(32)28-20-15-16-22(28)26(33)34/h21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=CKMKDSGELKOMGD-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHH SCANS=2334 ADDUCT=[M+H]+ EXACTMASS=482.33559 FORMULA=C26H46N2O6 SPLASH=splash10-00di-9003000000-4f40100dc565c9998eaf MS2_EXPLAINED_INTENSITY=0.9295 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.64386749267578 2959.411865234375 53.9762077331543 2644.060546875 54.46488571166992 2666.52099609375 57.06996536254883 16607.15234375 60.16444396972656 3055.291748046875 67.93065643310547 2920.64892578125 68.04953002929688 5395.2509765625 70.0494155883789 3714.510009765625 70.06234741210938 4934.5048828125 70.06271362304688 2243.145263671875 70.06517791748047 1362375.0 70.06748962402344 7126.90673828125 70.06864929199219 3849.178955078125 70.85359191894531 3185.946044921875 71.06859588623047 18175.06640625 71.08563232421875 6959.00830078125 71.21602630615234 2677.62158203125 74.77466583251953 2971.642578125 77.93904876708984 2638.837158203125 78.32335662841797 2749.20361328125 81.07000732421875 7624.7421875 83.0856704711914 2913.760986328125 84.08080291748047 4140.1962890625 85.50685119628906 2849.8642578125 88.37236785888672 2718.13720703125 89.05975341796875 6333.4609375 90.50299072265625 2840.73828125 92.16991424560547 2789.8291015625 95.1963119506836 3064.59130859375 96.95101165771484 3055.841796875 100.7232666015625 2923.958984375 110.0714111328125 3023.32568359375 111.69857025146484 2999.627685546875 114.1075210571289 2731.773193359375 118.34158325195312 3195.730224609375 123.5382080078125 3073.076416015625 132.41595458984375 3111.156494140625 133.08602905273438 3723.115478515625 227.1032257080078 4418.12158203125 245.11355590820312 25835.115234375 283.17547607421875 5205.31982421875 291.0023498535156 3118.6298828125 300.16619873046875 2576.042724609375 308.2952575683594 270770.625 309.29852294921875 10741.29296875 336.2778015136719 4116.18994140625 336.29010009765625 210188.1875 337.29345703125 11849.197265625 345.0995788574219 2734.65673828125 348.9906921386719 3227.60693359375 396.19073486328125 3688.913818359375 455.9458923339844 3106.85302734375 465.33447265625 3466.60546875 483.34368896484375 8759.6962890625 483.39984130859375 3708.95458984375 485.8080749511719 3266.396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHI PEPMASS=487.33783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29)26-20(17-18-22(30)31)24(32)27-23(19(2)28)25(33)34/h19-20,23,28H,3-18H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t19-,20+,23+/m1/s1 INCHIAUX=AAZNWJWMGVCURQ-QTEQDKRBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHI SCANS=2089 ADDUCT=[M+H]+ EXACTMASS=486.3305 FORMULA=C25H46N2O7 SPLASH=splash10-0fl9-9502200000-3c409e0cb4d315b8b400 MS2_EXPLAINED_INTENSITY=0.853 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.147586822509766 3783.030517578125 52.45069122314453 3073.061279296875 53.35964584350586 3325.10009765625 54.151329040527344 9246.5693359375 55.05424880981445 4992.30322265625 56.018489837646484 2992.549072265625 56.04951095581055 84883.34375 57.033512115478516 6636.45654296875 57.069915771484375 28357.833984375 58.065189361572266 5281.34521484375 58.849552154541016 2725.3671875 61.80596160888672 3031.318603515625 64.92401123046875 2665.923095703125 67.05428314208984 10632.8046875 69.06989288330078 4505.85107421875 70.02889251708984 3268.868896484375 71.08548736572266 14323.59375 71.54296112060547 2994.47314453125 72.15692138671875 2743.498291015625 74.06006622314453 401218.375 74.06194305419922 3894.8115234375 75.0440444946289 5167.21337890625 81.06993103027344 6756.0400390625 83.08550262451172 5333.3046875 84.0444107055664 367827.375 84.080810546875 15141.654296875 85.02849578857422 13930.638671875 85.10122680664062 9821.353515625 87.05531311035156 6213.1357421875 87.92145538330078 3183.300537109375 88.03931427001953 4899.63916015625 91.0543441772461 5739.12060546875 95.08551788330078 10936.3466796875 97.6371841430664 3053.360595703125 100.76376342773438 3298.14501953125 102.0550308227539 239913.921875 109.10115814208984 5136.1103515625 113.61720275878906 3120.847900390625 120.06568908691406 41193.68359375 129.10243225097656 3665.216796875 129.17710876464844 3001.431640625 130.04998779296875 60315.4140625 131.97206115722656 2704.167236328125 133.10121154785156 10799.5625 134.10458374023438 10971.25 134.5919647216797 2753.111572265625 135.10781860351562 3129.11669921875 140.07069396972656 2875.178466796875 146.05984497070312 3185.762939453125 147.076416015625 5689.99951171875 148.05657958984375 5731.8203125 148.06051635742188 194086.0625 148.0644989013672 4637.37158203125 150.13104248046875 3103.334716796875 154.1465301513672 2984.68017578125 162.39297485351562 3129.7392578125 165.8148651123047 3372.022216796875 168.15451049804688 2929.2744140625 170.81625366210938 2931.173095703125 213.08712768554688 20677.1796875 231.09759521484375 18364.8984375 249.10829162597656 4752.3955078125 296.25897216796875 3990.626708984375 312.27850341796875 3058.20166015625 312.28985595703125 78519.9765625 322.2740783691406 8882.7470703125 326.1764221191406 3080.44384765625 340.28485107421875 82069.78125 351.7364501953125 3947.789794921875 353.28033447265625 4532.73974609375 361.3481140136719 3485.475341796875 368.27960205078125 61617.7421875 441.82525634765625 2951.068603515625 451.31732177734375 7145.65234375 469.32733154296875 68364.515625 472.77874755859375 2864.470458984375 487.2758483886719 5637.14208984375 487.3240661621094 11013.9228515625 487.3606262207031 221258.328125 487.3936462402344 6006.1884765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHJ PEPMASS=572.369385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(36)34-27(20-21-30(37)38)31(39)35-28(32(40)41)22-24-23-33-26-18-16-15-17-25(24)26/h15-18,23,27-28,33H,2-14,19-22H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t27-,28-/m0/s1 INCHIAUX=OQUACVXCMFFWMQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHJ SCANS=2503 ADDUCT=[M+H]+ EXACTMASS=571.36214 FORMULA=C32H49N3O6 SPLASH=splash10-0ac0-2901110000-559494897b3219c633d2 MS2_EXPLAINED_INTENSITY=0.8134 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.02042007446289 3241.942626953125 63.60246658325195 5526.2783203125 63.708656311035156 2511.69580078125 66.60872650146484 2832.129638671875 67.05427551269531 5235.41357421875 70.065185546875 52970.44140625 70.42449188232422 3157.904541015625 71.04914855957031 4707.0390625 71.08557891845703 8530.37109375 72.0807876586914 5227.04248046875 76.99602508544922 2990.945068359375 83.0605239868164 3824.669921875 84.04451751708984 14105.724609375 84.08081817626953 12742.0 85.10133361816406 4428.14892578125 87.69825744628906 2635.13232421875 89.05979919433594 17088.375 94.86763763427734 3246.408935546875 95.0604476928711 3677.41943359375 95.0855484008789 5911.21875 99.71453857421875 2995.603271484375 102.05502319335938 5924.33203125 105.06999969482422 9804.86328125 107.44568634033203 3173.2119140625 112.0871353149414 13938.0869140625 114.70931243896484 3075.12060546875 115.00545501708984 2913.658935546875 115.0543441772461 4012.30712890625 115.08673095703125 14092.2998046875 116.07057189941406 5092.45703125 117.057373046875 3575.757568359375 129.10247802734375 7903.146484375 130.0502471923828 3873.13232421875 130.06529235839844 40518.3046875 130.09768676757812 4410.84326171875 132.08094787597656 81471.390625 133.08609008789062 7620.5771484375 140.02308654785156 3096.78271484375 140.2397003173828 2947.59375 142.06524658203125 15817.1103515625 144.08084106445312 12006.619140625 146.0601043701172 8880.611328125 148.0605926513672 10109.142578125 159.09182739257812 242924.453125 159.09796142578125 4108.1279296875 160.07591247558594 10609.951171875 163.55250549316406 3571.767822265625 166.40150451660156 3755.051025390625 169.07594299316406 14889.736328125 170.06008911132812 20464.5 177.11244201660156 4662.33447265625 187.08670043945312 22089.181640625 188.0708465576172 13176.390625 190.12904357910156 3159.713623046875 216.16973876953125 3005.6611328125 221.93441772460938 2958.97216796875 227.38778686523438 3276.22265625 242.14715576171875 3674.792236328125 253.4796905517578 3312.59228515625 256.2638854980469 3490.224365234375 260.2080078125 3355.59765625 261.39727783203125 2886.86572265625 284.07183837890625 3216.96435546875 290.3187561035156 3038.622314453125 319.10400390625 3017.6328125 360.9126281738281 3079.666748046875 379.3106994628906 3639.0302734375 397.3217468261719 78183.75 397.33734130859375 5858.27099609375 398.32586669921875 3777.83154296875 407.3066711425781 3591.24755859375 413.3486022949219 10099.310546875 425.3168029785156 52727.57421875 466.92828369140625 3264.711669921875 572.4208374023438 127247.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHK PEPMASS=549.353577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHK SCANS=2104 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-0f8i-5901000000-346da6b4d76af4f46de2 MS2_EXPLAINED_INTENSITY=0.9529 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.049102783203125 3305.21435546875 59.71290588378906 3063.484619140625 67.05433654785156 4159.50390625 68.22409057617188 3137.78369140625 70.88736724853516 3327.490478515625 71.08561706542969 8628.8583984375 72.99497985839844 2593.34912109375 77.94538116455078 3240.50927734375 81.47016906738281 2655.90478515625 81.49424743652344 2850.364990234375 82.33269500732422 2748.715576171875 84.04443359375 282522.375 84.08084106445312 4345.77783203125 85.02851104736328 6902.90185546875 87.04419708251953 2825.489013671875 91.05427551269531 48290.94140625 95.04922485351562 8563.1533203125 95.08570098876953 5172.9755859375 100.6971435546875 2978.959228515625 102.05506134033203 222627.375 107.04953002929688 3189.714599609375 110.07147979736328 4060.198486328125 118.06513977050781 2953.427490234375 119.0492935180664 35012.3671875 123.0442123413086 27734.869140625 123.4600601196289 2914.3369140625 126.6091537475586 2871.148193359375 130.05018615722656 7342.12646484375 133.0861358642578 3778.058837890625 133.2605743408203 2784.572509765625 136.0758514404297 178798.796875 147.04412841796875 10375.1962890625 148.06068420410156 9114.10546875 148.8632049560547 3699.910888671875 156.36534118652344 2447.53271484375 165.05471801757812 39207.09375 182.081298828125 72369.46875 187.97909545898438 3057.293701171875 223.34275817871094 3075.747802734375 340.2847900390625 14438.4658203125 368.2799377441406 78579.75 374.3057556152344 12742.296875 398.29718017578125 3506.72265625 402.30023193359375 6495.17431640625 549.3609008789062 2980.8671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHL PEPMASS=549.353394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHL SCANS=2019 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-000i-2900000000-ffe41f5f5cff77056daf MS2_EXPLAINED_INTENSITY=0.9717 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.48832702636719 2773.921142578125 65.03858184814453 4405.04296875 66.86466979980469 2900.96923828125 67.0543212890625 7202.76123046875 67.86082458496094 3292.115966796875 70.80973052978516 2858.0947265625 71.08560943603516 9035.271484375 81.06990814208984 5476.39990234375 81.5782241821289 2928.0732421875 83.0604019165039 3975.91259765625 84.01719665527344 2999.026611328125 84.0444564819336 104068.359375 89.05982208251953 4648.98876953125 91.05431365966797 248568.03125 91.05581665039062 2029.837890625 92.05754089355469 3602.48974609375 102.05508422851562 34102.3984375 107.04933166503906 11746.35546875 107.6065902709961 2909.710693359375 109.06501770019531 8365.5126953125 117.05744171142578 3000.06982421875 118.06526184082031 9450.6005859375 119.0493392944336 181494.265625 121.06512451171875 3376.3369140625 129.10227966308594 6043.697265625 129.15554809570312 3136.08984375 130.05007934570312 41821.65625 136.07583618164062 1063942.0 136.08287048339844 4620.59814453125 137.0791473388672 5680.4501953125 142.98751831054688 3495.94091796875 147.044189453125 8288.716796875 147.07635498046875 4878.6328125 148.0605926513672 151894.171875 148.064453125 5283.2861328125 150.20867919921875 3058.095703125 188.46484375 2899.925537109375 205.63487243652344 2841.658447265625 227.38758850097656 3508.375 256.26409912109375 5138.4716796875 311.1239013671875 9715.9677734375 374.3056640625 138266.546875 386.6332092285156 3293.282958984375 402.3006591796875 62685.58203125 549.3636474609375 7054.34814453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHM PEPMASS=522.365051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHM SCANS=1511 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-08gi-3900010000-e4b038a21d51e969f56b MS2_EXPLAINED_INTENSITY=0.8724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04956817626953 24735.158203125 57.06997299194336 13574.71875 58.04076385498047 10520.640625 58.0447883605957 6751.642578125 63.3551025390625 3342.977783203125 66.73518371582031 3535.881591796875 67.05425262451172 7390.1591796875 68.04962158203125 5331.6474609375 68.15666961669922 4051.98388671875 69.0700454711914 4830.59130859375 71.0855712890625 7450.337890625 71.67092895507812 3352.173583984375 73.74897766113281 3103.68310546875 79.05435943603516 3408.39208984375 81.0448226928711 10396.5615234375 81.0699234008789 6787.95458984375 81.28532409667969 3595.2529296875 82.05268859863281 14287.1669921875 83.06047821044922 200156.515625 83.06218719482422 5721.20458984375 84.04448699951172 260466.4375 84.07921600341797 6418.81201171875 84.08087158203125 113776.671875 85.02845764160156 7230.048828125 88.07572937011719 8770.3505859375 89.059814453125 4865.93994140625 93.04486083984375 78105.2734375 95.06049346923828 88454.8125 95.08560180664062 7753.00927734375 101.07108306884766 30229.28125 102.05516815185547 8249.212890625 102.09152221679688 3316.343017578125 105.07000732421875 26562.654296875 106.07347106933594 5047.50537109375 109.03978729248047 5599.66259765625 110.06646728515625 4019.947265625 110.06720733642578 7214.51611328125 110.07142639160156 1125258.0 110.07568359375 5607.31787109375 111.0555191040039 7046.1689453125 120.05587768554688 3547.2392578125 129.06605529785156 13796.44140625 129.1024627685547 42128.2109375 130.0500946044922 30555.203125 133.93307495117188 3176.448486328125 134.0115203857422 3317.049072265625 139.89561462402344 3442.712646484375 148.087158203125 5321.43017578125 156.07693481445312 921111.875 156.08384704589844 4314.29638671875 156.0850830078125 4405.11279296875 166.06118774414062 4416.72119140625 176.08203125 29457.916015625 181.70912170410156 3590.370361328125 200.9973907470703 3518.053466796875 219.75315856933594 3574.369140625 220.11935424804688 17062.291015625 221.1035919189453 20489.9453125 227.00128173828125 2939.4443359375 231.1242218017578 8916.9111328125 234.12774658203125 3118.148681640625 248.1145782470703 5277.6640625 249.09852600097656 15960.5478515625 256.26397705078125 94237.90625 266.1252746582031 7071.19677734375 267.10882568359375 18623.779296875 275.6308288574219 3441.34033203125 294.27911376953125 5048.8837890625 305.493896484375 3679.18017578125 310.1929626464844 3009.629638671875 319.58685302734375 3190.962646484375 336.79486083984375 3263.732666015625 339.3013916015625 4593.6494140625 348.3011169433594 17861.5703125 350.5985107421875 2945.691650390625 367.2955627441406 31765.4453125 367.33209228515625 3587.066162109375 376.2962646484375 33168.96875 394.3058166503906 3855.1103515625 415.8944396972656 3190.416015625 450.4206237792969 2929.767578125 474.326416015625 3236.80908203125 504.3551025390625 23265.669921875 504.39202880859375 11875.0830078125 505.3390808105469 18710.6484375 514.3910522460938 3611.78173828125 522.3652954101562 255308.625 522.4017333984375 133892.609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHN PEPMASS=522.365051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHN SCANS=1587 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-03di-3902010000-63ffa45c06b4bdee4ac2 MS2_EXPLAINED_INTENSITY=0.8793 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049556732177734 23299.02734375 57.069942474365234 11476.869140625 57.280364990234375 3511.10302734375 58.04072189331055 17560.6328125 58.04484558105469 4697.44873046875 58.80875015258789 3551.848876953125 59.15507888793945 3914.1083984375 62.154693603515625 3329.427734375 65.97527313232422 3514.337646484375 66.71150207519531 3378.8525390625 67.05432891845703 5120.6083984375 68.04954528808594 15634.1376953125 71.08556365966797 7173.6904296875 77.42874908447266 3539.245361328125 77.62787628173828 3337.092041015625 78.3468017578125 3584.2392578125 81.04476165771484 24536.869140625 82.05265808105469 13343.0966796875 83.06045532226562 264857.75 84.04290771484375 7310.21728515625 84.04446411132812 127240.6875 84.08084869384766 114519.2734375 89.05976104736328 4598.0263671875 93.04481506347656 187041.984375 93.6241683959961 3629.1513671875 94.01980590820312 5520.978515625 95.06048583984375 100775.9375 95.08560943603516 8457.56640625 99.39715576171875 4443.5068359375 101.07106018066406 15462.7421875 102.05519104003906 4228.85888671875 105.07005310058594 37278.3671875 110.0713119506836 2110416.0 110.07636260986328 7171.44970703125 110.0775146484375 3792.0615234375 110.10202026367188 4025.760009765625 111.05545806884766 11166.453125 111.07476806640625 7320.64111328125 111.09183502197266 3839.06201171875 119.54159545898438 3575.73486328125 121.03983306884766 10745.724609375 122.07118225097656 4465.44384765625 122.24563598632812 3184.515380859375 129.06597900390625 7774.513671875 129.10243225097656 30604.400390625 130.0500030517578 31189.8125 130.27171325683594 3385.197509765625 133.8544158935547 3046.680908203125 140.55198669433594 4349.453125 147.0767364501953 26789.330078125 149.2999267578125 3348.152099609375 155.0928497314453 10921.716796875 156.02684020996094 5364.19384765625 156.07691955566406 479712.84375 156.08021545410156 3235.228271484375 156.0818634033203 3638.719482421875 156.08274841308594 5157.79150390625 176.0822296142578 18827.03125 176.1182098388672 4898.27099609375 183.17242431640625 3369.0732421875 196.9428253173828 3563.6484375 204.07704162597656 4622.59423828125 207.7266082763672 4060.580810546875 220.11962890625 6014.7646484375 221.10362243652344 12618.87890625 231.1240692138672 7081.16455078125 239.16163635253906 4251.63427734375 249.09854125976562 13394.82421875 256.2638244628906 30970.3984375 266.1251525878906 7836.23388671875 276.5322570800781 3557.876953125 280.0899353027344 3578.78955078125 284.1356506347656 25041.873046875 307.2744140625 4177.86669921875 324.9725036621094 4070.62451171875 332.1685791015625 4045.972900390625 332.3067932128906 10250.6875 338.0008850097656 3873.4072265625 348.2872314453125 6083.45263671875 348.30126953125 233105.3125 348.3155212402344 6955.69287109375 367.29620361328125 10373.185546875 367.3326110839844 4671.59326171875 369.7806396484375 4105.73779296875 375.7489013671875 3516.275146484375 376.2962341308594 512971.53125 377.2991638183594 9414.404296875 394.30694580078125 10721.642578125 417.3215026855469 3769.84375 435.99267578125 3944.743896484375 454.415283203125 3066.70068359375 504.354736328125 41211.73046875 504.39208984375 8658.732421875 505.3387451171875 27243.318359375 522.3654174804688 354677.6875 522.402099609375 135084.46875 523.3487548828125 6831.3916015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHO PEPMASS=498.390202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHO SCANS=2721 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001s-7900000000-3a9b16da234e9cc292d9 MS2_EXPLAINED_INTENSITY=0.9769 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 26642.53125 57.069908142089844 19005.408203125 57.49083709716797 5652.91357421875 59.75568389892578 4806.08544921875 66.88716125488281 5024.373046875 69.0699234008789 84966.5234375 71.0854721069336 7963.12548828125 72.83747863769531 5315.3076171875 76.45907592773438 5133.4091796875 83.06044006347656 51278.83203125 84.04441833496094 897946.625 84.0807876586914 52993.23828125 85.02845001220703 20052.19921875 85.04772186279297 6708.41064453125 85.1011962890625 8802.78125 86.09646606445312 964246.5 95.0855712890625 8431.3212890625 101.07101440429688 98266.4375 102.05500793457031 20891.45703125 105.0699234008789 18454.361328125 113.90386199951172 5306.41015625 119.31478118896484 5233.88916015625 129.06588745117188 8815.3017578125 129.10240173339844 28669.107421875 130.0500030517578 900207.1875 138.4103240966797 5494.14208984375 147.07650756835938 1451794.25 148.0799102783203 9752.0009765625 165.11167907714844 5805.17431640625 189.12326049804688 5987.52685546875 226.10073852539062 5004.24365234375 243.13397216796875 6275.2490234375 252.45484924316406 5318.00830078125 256.2637939453125 58980.26171875 260.16064453125 9215.0498046875 273.15972900390625 4654.3818359375 274.755126953125 4815.7578125 310.33734130859375 5557.81201171875 322.6548767089844 5488.939453125 324.32635498046875 49322.30859375 341.2142333984375 5676.1171875 352.3210144042969 42357.640625 367.29559326171875 39403.51953125 367.33038330078125 7425.33154296875 369.0218505859375 4699.9775390625 390.5221252441406 5736.38525390625 422.16082763671875 5101.0029296875 451.7294616699219 5489.52197265625 487.5379333496094 4953.359375 498.427001953125 15346.5146484375 525.9446411132812 5331.0068359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHP PEPMASS=498.390175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHP SCANS=2796 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001i-9232000000-7b7949c1a22a45e9814f MS2_EXPLAINED_INTENSITY=0.9762 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 6424.56591796875 55.3205680847168 3108.483642578125 56.04953384399414 49760.6015625 56.10151290893555 3329.066650390625 57.06993865966797 42284.890625 57.39439392089844 3432.722412109375 58.8388786315918 3767.912841796875 59.04920959472656 3812.29736328125 66.32635498046875 3652.42333984375 67.05427551269531 10432.6025390625 69.06993865966797 16703.18359375 71.08558654785156 29644.056640625 72.08081817626953 9351.4794921875 74.06009674072266 9779.994140625 74.8249740600586 3458.426513671875 79.46439361572266 3606.37890625 81.06988525390625 10504.0888671875 81.72603607177734 3791.773681640625 83.06041717529297 531485.0625 83.08556365966797 11701.7138671875 84.04442596435547 875165.3125 84.08081817626953 30025.435546875 85.02843475341797 23658.04296875 85.10123443603516 11082.4423828125 86.09647369384766 213703.625 88.07574462890625 30620.97265625 88.44097137451172 3492.0244140625 94.33455657958984 3759.621337890625 95.08564758300781 24503.779296875 101.07103729248047 126545.5546875 102.0550765991211 10384.494140625 102.0914077758789 21821.849609375 105.06993103027344 12414.9619140625 109.10131072998047 12142.333984375 121.3355941772461 3440.94189453125 129.0659942626953 54605.07421875 129.10243225097656 22957.068359375 130.05001831054688 148904.265625 130.1228790283203 4593.06689453125 132.10208129882812 35254.44921875 135.23626708984375 3427.347900390625 147.07655334472656 93764.1484375 152.10704040527344 7309.71533203125 163.6714630126953 3729.200439453125 196.14456176757812 6036.2138671875 197.12855529785156 20389.931640625 213.61582946777344 3829.033935546875 219.18984985351562 3691.005615234375 225.1231231689453 5916.681640625 239.23692321777344 9652.7216796875 239.8153839111328 4153.14599609375 242.1501922607422 36582.51953125 243.1341094970703 47523.34375 256.26373291015625 613127.8125 257.2671813964844 8912.296875 260.1603698730469 4974.8291015625 262.035400390625 3878.809814453125 294.27923583984375 7609.1328125 303.9364318847656 4000.796875 322.27435302734375 28229.6796875 324.3261413574219 7835.2490234375 339.30084228515625 66165.0625 352.3211975097656 5023.384765625 367.2957763671875 507593.9375 367.3305358886719 6011.75341796875 368.2978820800781 4899.85693359375 394.7986755371094 3946.6220703125 416.04840087890625 3765.302490234375 420.9359436035156 4189.541015625 498.42913818359375 4394.705078125 508.1236267089844 3777.965576171875 511.317626953125 3747.766845703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHQ PEPMASS=520.372253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHQ SCANS=2729 ADDUCT=[M+Na]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-00di-3600090000-fb023eca35564950c9f6 MS2_EXPLAINED_INTENSITY=0.4044 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069881439208984 3456.292236328125 57.45260238647461 3029.87060546875 57.81929016113281 14377.814453125 58.844268798828125 2669.084716796875 62.621402740478516 3238.341064453125 66.3436279296875 2976.786865234375 68.20430755615234 3159.149658203125 70.22866821289062 2606.2021484375 70.5616683959961 2843.759033203125 70.64705657958984 2920.2255859375 71.17256927490234 2550.075927734375 72.08072662353516 4412.0029296875 73.9281997680664 2731.91943359375 74.28955841064453 3057.193603515625 74.60917663574219 3007.942626953125 76.58599853515625 3091.453857421875 84.92022705078125 3477.7802734375 86.09642028808594 4477.30224609375 88.03933715820312 28962.57421875 91.05424499511719 9745.4658203125 95.82882690429688 2582.100341796875 103.16407012939453 2668.43408203125 104.1327133178711 3035.712646484375 105.06997680664062 6630.58935546875 108.96922302246094 2936.40625 110.66033172607422 2964.837646484375 115.63333892822266 3602.0732421875 119.04926300048828 4993.580078125 120.0809326171875 42812.0078125 120.87989044189453 2835.97900390625 121.08436584472656 14609.931640625 124.03694915771484 4159.5078125 125.93245697021484 2901.2607421875 132.21070861816406 2952.513671875 136.07579040527344 25303.951171875 137.07919311523438 12704.578125 151.04800415039062 16942.03125 152.0319366455078 10484.7900390625 166.08619689941406 17153.369140625 167.0897674560547 6716.70947265625 169.05841064453125 8883.4775390625 188.17881774902344 2929.802490234375 375.3084716796875 7960.50244140625 397.96673583984375 3559.70068359375 407.28814697265625 7045.77392578125 494.6752014160156 2896.272705078125 503.3465881347656 10447.447265625 520.372314453125 273658.96875 521.3756713867188 4109.9873046875 534.7562866210938 2928.071044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHR PEPMASS=513.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHR SCANS=1472 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9701020000-73f52858c7cb2c041d7c MS2_EXPLAINED_INTENSITY=0.8777 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054351806640625 5445.10498046875 55.152984619140625 4301.37158203125 55.79189682006836 4302.9775390625 56.049537658691406 35806.9921875 57.04473114013672 25725.94921875 57.048770904541016 5256.40087890625 57.06993103027344 26611.6171875 57.88111877441406 5462.89453125 67.05429077148438 23958.3671875 69.0699234008789 21752.205078125 70.0651626586914 10251.2060546875 71.0855941772461 17547.205078125 72.99961853027344 4501.96484375 76.0434799194336 4444.7841796875 81.06986999511719 10925.8818359375 82.14537811279297 3947.511962890625 83.0604248046875 55352.91015625 84.04269409179688 6414.2861328125 84.04443359375 393281.65625 84.04682159423828 5838.11279296875 84.07784271240234 4252.04638671875 84.08079528808594 1800807.125 84.08396911621094 6828.17236328125 85.02847290039062 6718.06884765625 85.0648193359375 11700.0029296875 85.08421325683594 7710.3955078125 85.1011962890625 8866.58203125 88.07572174072266 8425.6162109375 89.05974578857422 12827.2529296875 91.05419158935547 5753.34228515625 93.06991577148438 4807.841796875 95.04931640625 6304.55615234375 95.08563232421875 16460.0625 101.07108306884766 49372.9140625 101.10742950439453 36079.32421875 102.0550537109375 12404.6904296875 104.13922119140625 3879.9990234375 105.06997680664062 35230.3125 106.07328796386719 5606.21728515625 108.45218658447266 4351.36865234375 111.09175109863281 25846.21484375 112.07583618164062 40748.64453125 118.70915985107422 4555.54833984375 121.06507110595703 10192.7490234375 129.0616912841797 4580.77685546875 129.06588745117188 12166.921875 129.10238647460938 1118888.5 130.05003356933594 297342.84375 130.08641052246094 55057.7734375 133.0862274169922 5591.2802734375 147.07655334472656 412659.375 147.11293029785156 84490.4140625 163.75437927246094 4164.71044921875 163.7998504638672 4816.59033203125 166.4166259765625 4448.1708984375 186.8346710205078 4371.2705078125 195.11309814453125 7090.34765625 205.0970458984375 6294.0947265625 220.20069885253906 5631.46044921875 240.13414001464844 7726.30419921875 255.11087036132812 4378.529296875 256.26373291015625 48396.33984375 258.1449890136719 7234.54833984375 275.171875 15979.765625 339.3008117675781 6650.60302734375 349.32196044921875 40105.03125 367.29638671875 20824.369140625 367.3106994628906 6786.43896484375 367.3321228027344 350214.40625 368.33447265625 7256.61328125 495.3914489746094 25642.51953125 496.3746337890625 31467.775390625 513.4013671875 526210.9375 513.4367065429688 100676.734375 514.4041748046875 14300.845703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHS PEPMASS=513.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHS SCANS=1383 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9511030000-91e61c225f72ae211bc1 MS2_EXPLAINED_INTENSITY=0.8117 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.44722366333008 3022.44775390625 56.04952621459961 20254.583984375 57.04475784301758 13156.201171875 57.04875564575195 5985.515625 57.0699577331543 20219.82421875 58.28596496582031 3258.3681640625 65.23861694335938 3053.411865234375 67.05429077148438 9564.4541015625 69.06987762451172 5509.9052734375 71.08561706542969 12027.0029296875 73.02845764160156 5385.19873046875 74.06004333496094 5450.77001953125 75.11042785644531 3529.76318359375 81.06993103027344 6368.1572265625 82.06520080566406 3713.237060546875 83.06044006347656 121236.40625 84.04444885253906 264335.4375 84.04676055908203 4590.0732421875 84.0808334350586 597568.375 85.0284652709961 8929.1669921875 85.04778289794922 2898.35205078125 85.10138702392578 3609.805908203125 87.04395294189453 3419.9052734375 88.07579040527344 6049.361328125 89.0598373413086 14740.3251953125 89.06130981445312 2956.285888671875 91.0543441772461 4572.5234375 94.31730651855469 3220.67236328125 95.0855941772461 9585.541015625 101.07105255126953 35822.9453125 101.10748291015625 11113.54296875 102.0550537109375 9220.4541015625 103.0543441772461 3166.39111328125 105.06997680664062 47496.8515625 111.09178924560547 6910.98876953125 111.97200775146484 2734.719482421875 112.07592010498047 4473.23095703125 116.8319320678711 2800.842529296875 119.633544921875 2908.839111328125 121.0650634765625 12122.5556640625 129.0659637451172 13169.71484375 129.10243225097656 191591.609375 130.05001831054688 31866.984375 130.08642578125 93512.1484375 130.89596557617188 3039.096923828125 133.08607482910156 7729.83740234375 147.0765380859375 6207.43408203125 147.1129608154297 170118.65625 165.15892028808594 3179.477294921875 198.09603881835938 3312.05224609375 215.42918395996094 2776.154052734375 221.32882690429688 3318.291748046875 239.1504669189453 3749.2138671875 240.13441467285156 7406.998046875 245.2354278564453 3299.92919921875 253.13864135742188 2960.61669921875 256.2551574707031 3467.926513671875 256.2575988769531 2489.79345703125 256.2637634277344 118492.5234375 257.1614074707031 10792.6298828125 258.1452331542969 8827.98828125 315.40509033203125 3027.54736328125 322.2745056152344 4656.5244140625 330.7574157714844 3314.341064453125 339.3009948730469 8642.5146484375 348.8827819824219 3335.9931640625 349.32330322265625 3530.828857421875 367.2956237792969 88733.21875 367.332275390625 33357.4375 495.4271240234375 7334.80517578125 496.3751220703125 13773.9453125 513.3758544921875 6455.97705078125 513.401611328125 259250.90625 513.4381713867188 130376.7421875 514.4048461914062 9118.53515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHT PEPMASS=532.374634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHT SCANS=2627 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-008a-2900000000-4d3166ef85f8b2fb920e MS2_EXPLAINED_INTENSITY=0.9623 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 9485.99609375 62.19089889526367 3124.453857421875 64.39873504638672 3252.833984375 65.69710540771484 2948.76220703125 71.08560943603516 4107.19189453125 72.08090209960938 3968.64404296875 73.3072509765625 3449.910400390625 76.45683288574219 3422.3740234375 77.19402313232422 3398.515869140625 78.91529846191406 2867.881591796875 79.24543762207031 2839.3984375 81.06989288330078 5129.62109375 81.95055389404297 2938.13916015625 83.06044006347656 59912.01953125 84.04443359375 525613.5625 84.0808334350586 39205.8828125 85.02848815917969 9625.2783203125 87.62877655029297 3605.244384765625 88.07573699951172 5640.931640625 90.8876724243164 2896.651123046875 91.05435943603516 5543.6884765625 92.82311248779297 2997.17138671875 93.0699691772461 19736.740234375 95.0856704711914 4834.47216796875 97.7838363647461 3116.326171875 101.07105255126953 63570.55078125 102.0551528930664 14379.1533203125 102.09156799316406 4044.08154296875 103.05433654785156 65651.7578125 107.53203582763672 2904.030029296875 110.07132720947266 4043.7587890625 118.0303726196289 2759.5400390625 118.06507873535156 2937.5625 118.93085479736328 2687.790771484375 120.08092498779297 885216.5625 129.06591796875 8951.470703125 129.10240173339844 27814.48046875 130.05001831054688 483729.875 131.04916381835938 7941.25048828125 132.99896240234375 3280.3916015625 135.5862274169922 2815.592529296875 135.73573303222656 2878.19189453125 142.2176971435547 2671.768310546875 145.4138641357422 3766.810302734375 147.0765380859375 737908.1875 147.95285034179688 3091.712646484375 155.08114624023438 3160.385498046875 166.08645629882812 8378.94921875 176.63583374023438 3241.932373046875 186.4152374267578 2884.727783203125 223.6271209716797 2893.855224609375 252.55670166015625 3893.82470703125 256.2550048828125 3680.109130859375 256.2637634277344 81445.6640625 271.59747314453125 2908.725830078125 276.1343078613281 4227.32373046875 276.53662109375 2866.45458984375 277.1186218261719 5821.4169921875 285.7155456542969 3254.3095703125 294.1451110839844 12914.994140625 299.7451171875 2925.208740234375 300.861328125 3581.47216796875 321.4783630371094 3085.81787109375 322.2738342285156 3811.133544921875 339.3007507324219 6700.0478515625 343.00457763671875 4142.46728515625 358.31024169921875 29404.62890625 367.2955017089844 54585.0234375 367.331787109375 6969.48583984375 386.3058166503906 25930.08203125 427.9687805175781 3059.14208984375 445.61285400390625 2898.0380859375 452.04559326171875 3178.6982421875 514.3582153320312 3210.73779296875 532.3679809570312 4120.93310546875 532.4104614257812 11071.3896484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHU PEPMASS=532.374695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHU SCANS=2578 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-001i-9432000000-7b3376bb6e72ab96dc91 MS2_EXPLAINED_INTENSITY=0.9604 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.50616455078125 2778.281494140625 57.069881439208984 16235.1865234375 58.27226257324219 3252.380126953125 60.71000289916992 3422.94921875 64.8641128540039 3252.2158203125 67.05427551269531 3879.865478515625 69.0698471069336 6963.20947265625 71.08556365966797 12910.064453125 74.06011962890625 4867.900390625 74.09648132324219 4053.73388671875 74.5054702758789 3171.46875 81.06987762451172 6368.5419921875 83.06041717529297 266256.21875 83.06270599365234 3641.518310546875 84.04442596435547 426514.78125 84.080810546875 61533.76171875 85.0284652709961 11219.197265625 85.27428436279297 2681.97412109375 85.7787857055664 3115.415771484375 87.67578125 2764.19384765625 88.0757064819336 18153.47265625 88.49146270751953 3021.5673828125 93.06991577148438 4915.623046875 95.08560180664062 8260.7880859375 99.72734832763672 2997.754150390625 101.07105255126953 60981.16015625 102.05493927001953 3513.763916015625 102.09144592285156 6121.54541015625 103.05433654785156 11708.7509765625 107.04915618896484 3974.792724609375 109.17340087890625 2772.279541015625 110.07142639160156 11070.048828125 116.10697174072266 5023.87646484375 120.08094787597656 166847.734375 123.1171875 3631.00390625 129.06605529785156 26618.189453125 129.1024169921875 33258.01171875 130.0500030517578 78462.328125 130.08624267578125 7236.427734375 147.07666015625 16423.056640625 147.1129150390625 5838.85107421875 148.9095916748047 3080.53125 156.07684326171875 4154.39306640625 166.0863800048828 20179.306640625 175.0415496826172 3337.335205078125 178.35833740234375 3153.15087890625 188.07090759277344 3037.838134765625 218.07456970214844 2937.347900390625 218.2262420654297 3182.213134765625 231.1131134033203 7049.20947265625 239.23744201660156 6300.8974609375 256.2637939453125 301910.21875 256.2727355957031 6542.95361328125 257.26702880859375 3807.943115234375 259.1725769042969 3420.72216796875 276.1346435546875 11374.0126953125 277.1187438964844 20843.8359375 322.2744140625 11515.1640625 339.3009338378906 29342.826171875 364.18511962890625 3115.837158203125 367.2841491699219 2029.984375 367.29571533203125 221805.859375 367.3323974609375 7150.77783203125 385.2349853515625 3337.3046875 532.4108276367188 13909.03515625 552.827392578125 3048.026611328125 557.501220703125 2975.74365234375 561.2530517578125 3186.206298828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHV PEPMASS=548.369568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHV SCANS=1949 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001i-9732000000-d3a306d967f4a2a41a46 MS2_EXPLAINED_INTENSITY=0.9482 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.78369140625 3339.7646484375 67.05427551269531 5249.7998046875 69.0699462890625 4377.90771484375 71.08561706542969 9760.892578125 74.06014251708984 8427.1044921875 78.48259735107422 2741.787109375 81.0699462890625 7922.29296875 83.06043243408203 155705.96875 84.04444122314453 302956.53125 84.08084106445312 46053.28125 84.55372619628906 3567.233642578125 85.02848815917969 9589.1748046875 85.10131072998047 4582.75 88.07573699951172 8290.4560546875 91.0542984008789 40731.54296875 95.08568572998047 7719.62548828125 98.51708221435547 3221.618896484375 101.07101440429688 46829.08203125 102.09141540527344 5332.77001953125 110.07145690917969 10305.7451171875 118.0650863647461 3444.94287109375 119.04936218261719 19166.890625 123.04426574707031 10690.6826171875 129.0659942626953 14501.4033203125 129.1023712158203 24297.712890625 129.19309997558594 2814.00146484375 130.05003356933594 98470.375 136.07586669921875 111018.96875 147.0443878173828 6088.822265625 147.0765380859375 89646.6015625 147.11285400390625 4284.009765625 153.87600708007812 2740.809814453125 156.57952880859375 3549.546142578125 165.05477905273438 11206.5673828125 169.1240234375 2972.8876953125 182.08139038085938 11157.7158203125 190.9431915283203 2906.713623046875 193.01329040527344 6060.79296875 204.9882354736328 2984.8251953125 211.89157104492188 2941.29443359375 213.0374755859375 3241.29052734375 227.38670349121094 3522.98974609375 239.2370147705078 3866.07568359375 247.10765075683594 4604.6484375 256.2637939453125 182045.390625 256.2726135253906 5263.06396484375 257.82794189453125 3135.201171875 271.5908508300781 3210.575439453125 292.12945556640625 7120.09033203125 293.1136474609375 8678.708984375 293.1734619140625 3298.357421875 295.4229431152344 3088.828369140625 305.1392517089844 3817.611083984375 306.1425476074219 4807.4560546875 322.2730712890625 3918.840087890625 339.3011779785156 17927.505859375 340.06158447265625 2762.928466796875 367.2957458496094 137954.359375 367.33282470703125 10387.203125 374.306396484375 7509.38818359375 407.654296875 2695.183837890625 411.4807434082031 2876.824951171875 415.3464660644531 2975.512939453125 438.4384765625 2908.184326171875 441.41363525390625 2914.21533203125 449.4637451171875 2886.36669921875 461.9568786621094 2762.240478515625 462.2218322753906 2890.5888671875 469.16021728515625 3129.156982421875 470.329345703125 2972.959228515625 548.3646240234375 9063.62890625 548.406494140625 12377.9541015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHW PEPMASS=548.369507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHW SCANS=1879 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001s-3900000000-03965992e1b60b8e37e9 MS2_EXPLAINED_INTENSITY=0.9677 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.76593780517578 2860.032470703125 67.91755676269531 2775.808837890625 84.04447174072266 351059.96875 84.0468521118164 4736.92333984375 84.08086395263672 80556.5 84.0823974609375 6506.73876953125 85.0284423828125 6086.43310546875 91.05433654785156 157132.671875 92.05590057373047 2887.853271484375 95.085693359375 3272.851806640625 101.07109832763672 24839.02734375 102.05510711669922 8384.40625 107.04935455322266 9155.7138671875 109.06490325927734 5621.1513671875 110.07148742675781 3839.04150390625 111.93640899658203 3007.811767578125 112.075927734375 2866.103515625 118.06536102294922 8943.2548828125 119.0493392944336 95385.59375 129.1024627685547 49182.61328125 129.891845703125 3065.72509765625 130.05007934570312 311294.96875 136.07591247558594 416806.75 136.40167236328125 3545.720947265625 147.04421997070312 5006.39013671875 147.07659912109375 443266.0 147.11300659179688 6134.0048828125 174.71559143066406 3475.402099609375 193.01345825195312 4546.873046875 226.01914978027344 2921.225341796875 263.55938720703125 2851.20849609375 310.140380859375 5595.87890625 330.68292236328125 3261.72509765625 367.3318786621094 12728.7998046875 374.3054504394531 19354.38671875 374.3182067871094 3551.7421875 388.83349609375 3184.4716796875 402.3011779785156 5848.9375 411.05047607421875 2953.612548828125 511.12689208984375 3234.468017578125 548.4061279296875 19807.10546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHX PEPMASS=451.327827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H42N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)26-18-23(30)28-21(24(31)32)16-20-17-25-19-27-20/h17,19,21H,2-16,18H2,1H3,(H,25,27)(H,26,29)(H,28,30)(H,31,32)/t21-/m0/s1 INCHIAUX=UWDKDOVZZFPTPS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHX SCANS=1766 ADDUCT=[M+H]+ EXACTMASS=450.32061 FORMULA=C24H42N4O4 SPLASH=splash10-03di-2902200000-b8872e8717475ea5a011 MS2_EXPLAINED_INTENSITY=0.8632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.14765930175781 45604.5078125 54.47356033325195 7330.64111328125 56.049537658691406 34171.1171875 57.0699348449707 56296.26953125 59.386199951171875 8123.33349609375 64.4300537109375 6971.72705078125 67.05432891845703 7696.759765625 68.04949951171875 20572.873046875 71.08557891845703 35999.67578125 81.04475402832031 33227.57421875 81.06987762451172 11972.833984375 83.0604019165039 444109.21875 83.25180053710938 6677.33642578125 83.51893615722656 7027.16748046875 85.10121154785156 14723.8876953125 93.04476928710938 319816.15625 95.0604248046875 223250.796875 95.08551025390625 13171.3447265625 97.21138763427734 7222.919921875 103.99542236328125 7735.6806640625 110.06492614746094 10694.5 110.06591796875 9557.4228515625 110.07125854492188 4078766.5 110.07624053955078 17401.923828125 110.07740020751953 7587.705078125 110.10231018066406 9183.3798828125 111.05542755126953 17035.005859375 115.58617401123047 7417.158203125 121.039794921875 10249.740234375 122.07135009765625 51779.4296875 133.0859832763672 10801.328125 138.06626892089844 7996.03759765625 147.4408416748047 7217.38427734375 150.06593322753906 8157.10986328125 156.07302856445312 12027.3935546875 156.0768280029297 145639.28125 166.8222198486328 7266.927734375 167.0926971435547 21364.2265625 168.69583129882812 6933.17822265625 178.0614776611328 12562.0654296875 190.97955322265625 7545.8056640625 195.08767700195312 42675.65625 201.16030883789062 7679.7392578125 201.28555297851562 7281.3955078125 213.09201049804688 15251.41015625 213.0983428955078 214799.0 228.90106201171875 7632.3154296875 259.8502197265625 7227.10595703125 267.7964782714844 6999.60400390625 332.3062438964844 8827.60546875 348.2870178222656 14496.9462890625 348.3011474609375 588582.25 348.3154296875 13945.556640625 353.2801513671875 17151.73046875 376.2960205078125 780598.8125 404.50726318359375 8785.275390625 433.3175048828125 143120.28125 451.30657958984375 12805.244140625 451.3280029296875 918721.0625 466.961181640625 7786.720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHY PEPMASS=445.309582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19-22(27)25-20(23(28)29)17-18-30-2/h20H,3-19H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t20-/m0/s1 INCHIAUX=HPVCTGNXQXLNFZ-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHY SCANS=784 ADDUCT=[M+H]+ EXACTMASS=444.30218 FORMULA=C23H44N2O4S SPLASH=splash10-01p9-9530000000-5fcd32822a32340f7abb MS2_EXPLAINED_INTENSITY=0.8229 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.039608001708984 2818.34716796875 50.45161056518555 2963.127685546875 52.13322067260742 2766.51025390625 52.984107971191406 2796.486328125 53.7031364440918 2661.394775390625 53.832271575927734 3027.486328125 54.22427749633789 2433.193115234375 56.049564361572266 7871.5869140625 57.06997299194336 18049.21875 59.06046676635742 50982.734375 60.107337951660156 2838.70361328125 61.01078414916992 5173.2119140625 66.7894058227539 2607.2138671875 69.06999969482422 19638.560546875 73.02848815917969 2983.63134765625 80.75501251220703 2957.924072265625 81.65015411376953 2739.08984375 83.0605239868164 6190.6767578125 84.04450225830078 2971.587890625 86.0965347290039 276556.90625 87.05537414550781 4570.19140625 89.05986785888672 5062.77978515625 91.0544204711914 5983.1435546875 93.04484558105469 5859.1494140625 95.06058502197266 5258.20166015625 104.05299377441406 13899.5048828125 105.07001495361328 9481.3740234375 106.0652847290039 3964.5517578125 107.04938507080078 4299.8798828125 110.07145690917969 85114.171875 119.04942321777344 5564.88720703125 127.11197662353516 4390.64501953125 130.06533813476562 3954.033203125 130.55322265625 2950.6796875 133.03187561035156 6238.96337890625 133.08633422851562 4196.17041015625 136.07583618164062 15994.5888671875 138.001220703125 2937.808349609375 144.53701782226562 2543.220703125 146.0601806640625 3253.385498046875 150.0585479736328 59247.30859375 156.0770721435547 33071.55078125 173.50408935546875 3772.324951171875 179.90171813964844 3190.868408203125 188.070556640625 4717.90673828125 196.64047241210938 2807.161865234375 212.20120239257812 59937.6875 214.1152801513672 3153.900634765625 216.10745239257812 3286.20166015625 230.56504821777344 2872.458740234375 236.1762237548828 8540.3603515625 236.67572021484375 2974.90673828125 240.1961669921875 94756.84375 258.2783508300781 2656.118408203125 264.1711120605469 15189.119140625 300.9006652832031 2843.52294921875 319.1407775878906 4433.8291015625 341.2443542480469 6697.35400390625 362.4938049316406 3168.856201171875 427.234619140625 3054.09375 445.2441101074219 13175.6796875 445.2996520996094 3959.52587890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWHZ PEPMASS=461.337416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWHZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWHZ SCANS=2922 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00di-0900000000-2df6e8d68e15f8b0bd26 MS2_EXPLAINED_INTENSITY=0.9538 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.95030975341797 3238.643310546875 57.06992721557617 11861.8681640625 59.036712646484375 2912.736328125 61.71392822265625 2800.439453125 65.18511199951172 2984.00390625 65.83236694335938 2982.042724609375 71.0855712890625 8034.7060546875 74.08393096923828 2442.50390625 74.90835571289062 2936.1884765625 79.0396957397461 2991.109375 84.0807876586914 4334.80078125 85.10133361816406 3028.240234375 85.98460388183594 3051.9267578125 87.56452941894531 2606.494140625 88.22342681884766 2700.80078125 89.05975341796875 3245.453857421875 91.05428314208984 9030.345703125 93.06991577148438 21703.005859375 95.08576202392578 3584.788818359375 96.2239761352539 2757.871337890625 97.5959243774414 3086.855224609375 103.05435180664062 60836.76953125 103.75064086914062 3414.282470703125 105.06986999511719 4265.2763671875 118.06551361083984 2986.39697265625 118.30926513671875 2784.41552734375 120.07516479492188 4671.7880859375 120.07599639892578 5165.47607421875 120.08089447021484 1181126.0 120.08634185791016 4433.22802734375 121.0649185180664 2881.9912109375 139.2390594482422 2712.172119140625 151.6156768798828 3067.353759765625 164.3208770751953 3212.71826171875 166.08621215820312 3379.130859375 168.48251342773438 2812.696044921875 177.9722137451172 2625.705078125 215.3445587158203 3208.2890625 223.1079864501953 12170.27734375 358.3106994628906 73814.0 386.30548095703125 37398.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI0 PEPMASS=461.337463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI0 SCANS=2799 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00xr-1900000000-b530cc93b5de3d75d3cc MS2_EXPLAINED_INTENSITY=0.8974 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.78525924682617 3193.069580078125 52.031463623046875 2738.3369140625 55.53657150268555 2924.593017578125 57.069908142089844 18294.8125 59.363121032714844 3470.789306640625 69.06989288330078 3675.48095703125 69.61676025390625 2683.150390625 71.08563232421875 9428.9814453125 72.18196105957031 2347.842529296875 76.94413757324219 2754.77880859375 81.06989288330078 6370.59814453125 84.0809326171875 3399.953369140625 85.10124206542969 7044.962890625 85.52132415771484 2696.55810546875 88.09273529052734 2539.8466796875 89.05975341796875 4603.69970703125 90.37125396728516 2834.896484375 93.07005310058594 4643.35302734375 95.085693359375 4137.07080078125 97.99518585205078 2869.66943359375 103.05436706542969 19214.220703125 103.94561767578125 2563.606201171875 107.0494155883789 6962.685546875 120.07698822021484 3928.85693359375 120.0809555053711 308709.5625 122.6925048828125 3084.28173828125 131.64686584472656 2985.029296875 132.0809326171875 4411.39599609375 149.4310302734375 3124.974365234375 157.2280731201172 2838.76953125 165.35928344726562 2697.8427734375 166.08639526367188 180394.40625 174.97154235839844 3430.734130859375 175.24180603027344 2584.35302734375 177.1026153564453 13320.1142578125 186.19007873535156 2854.392578125 223.10809326171875 10052.2216796875 239.23724365234375 10270.755859375 268.2640075683594 10663.146484375 296.25836181640625 20605.296875 328.8641662597656 2784.126220703125 383.3957214355469 3115.15234375 398.126220703125 2761.8408203125 458.7640380859375 3624.53857421875 461.334716796875 4444.6591796875 489.18487548828125 3442.02001953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI1 PEPMASS=401.301015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C21H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)22-16-20(26)23-18(17-24)21(27)28/h18,24H,2-17H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t18-/m0/s1 INCHIAUX=SCGMCNQBKZPNCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI1 SCANS=2054 ADDUCT=[M+H]+ EXACTMASS=400.29372 FORMULA=C21H40N2O5 SPLASH=splash10-03di-9212000000-efae23f10c5114ccd392 MS2_EXPLAINED_INTENSITY=0.9105 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.4905891418457 2644.693359375 50.582725524902344 2561.172119140625 54.07931900024414 2892.952880859375 54.41703414916992 2770.9931640625 54.95559310913086 2731.11669921875 55.054317474365234 5891.99560546875 55.78287887573242 2652.17578125 57.06995391845703 22116.00390625 59.249427795410156 3026.20458984375 60.04240798950195 3698.496337890625 60.044464111328125 437930.75 67.05433654785156 10268.6552734375 69.04476928710938 2685.466064453125 69.07003021240234 2996.85302734375 70.02889251708984 5409.9921875 71.08555603027344 21940.6875 73.27084350585938 3242.27783203125 76.03939056396484 11688.228515625 76.27591705322266 3090.760009765625 78.97659301757812 2617.801025390625 79.0542984008789 3087.6318359375 80.79564666748047 2656.339599609375 81.06991577148438 15221.8369140625 81.1412353515625 3300.69775390625 83.08564758300781 7183.4755859375 84.08084869384766 25359.572265625 84.37569427490234 2785.4912109375 84.80538177490234 2710.62060546875 85.10127258300781 7258.6953125 87.48543548583984 2572.73583984375 88.03939819335938 3203.385498046875 91.5499038696289 3498.34521484375 92.5501937866211 2504.56787109375 95.08560180664062 20820.44140625 99.0553970336914 6499.85888671875 106.04988861083984 26440.62890625 109.1013412475586 5704.404296875 112.98421478271484 2865.7568359375 113.7165756225586 2880.011474609375 114.41276550292969 2850.080078125 116.03437042236328 21109.46875 117.06603240966797 3499.99609375 129.10252380371094 12505.8681640625 132.1127471923828 2780.992431640625 136.07579040527344 3734.851318359375 145.06094360351562 53103.5078125 147.1132049560547 4121.02978515625 163.07150268554688 32757.041015625 193.9435577392578 3192.888671875 196.68931579589844 2829.442138671875 222.94325256347656 3179.677734375 239.23753356933594 6601.2509765625 252.2692108154297 2983.5302734375 268.26409912109375 8591.9248046875 276.0722961425781 3084.90576171875 279.3727111816406 2754.306640625 280.2643737792969 4036.657958984375 296.25885009765625 13568.0322265625 298.2740173339844 30437.4296875 308.2589111328125 14234.5595703125 326.269287109375 84296.59375 326.28179931640625 3513.2080078125 334.59820556640625 2907.182861328125 341.9272766113281 2896.358154296875 383.2906188964844 77806.8125 389.09423828125 3905.191650390625 401.314208984375 12704.9697265625 409.9445495605469 2737.194580078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI2 PEPMASS=477.332336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)28-21-26(32)29-24(27(33)34)20-22-16-18-23(30)19-17-22/h16-19,24,30H,2-15,20-21H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1 INCHIAUX=ITZDUKAAFXMPBR-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI2 SCANS=2137 ADDUCT=[M+H]+ EXACTMASS=476.32502 FORMULA=C27H44N2O5 SPLASH=splash10-000i-2900000000-4984b50efe1b8eb528a1 MS2_EXPLAINED_INTENSITY=0.9467 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054317474365234 4302.31640625 57.069915771484375 14167.501953125 60.00015640258789 2999.676513671875 67.0542984008789 6826.8486328125 71.08556365966797 10292.90234375 71.39964294433594 3000.71630859375 74.43524932861328 2733.47119140625 81.06995391845703 8095.6953125 83.0604019165039 6096.791015625 83.08556365966797 3593.969482421875 85.10123443603516 5221.6826171875 87.0441665649414 5942.98486328125 89.05979919433594 23587.77734375 91.05431365966797 245546.75 91.17869567871094 3152.251953125 95.06051635742188 5992.373046875 95.0855484008789 6992.11767578125 99.61622619628906 2942.1298828125 103.05426788330078 7860.28271484375 103.40975189208984 3036.881103515625 105.06997680664062 117507.421875 106.07334899902344 5794.25341796875 107.04949951171875 8677.2294921875 109.06492614746094 2872.784912109375 110.07144927978516 24453.927734375 111.42694091796875 3205.48486328125 115.55721282958984 3018.54248046875 118.06533813476562 10832.5166015625 119.0493392944336 165589.328125 120.08100128173828 7788.0166015625 121.06481170654297 11887.0947265625 122.76844024658203 3229.631103515625 133.08604431152344 9611.693359375 136.06906127929688 5351.7265625 136.06973266601562 4571.93115234375 136.07583618164062 1113878.25 136.08154296875 6825.3486328125 136.0825958251953 4405.2119140625 146.18687438964844 3118.573974609375 147.08062744140625 6650.28271484375 163.9925537109375 3074.84326171875 174.7998809814453 2768.961669921875 221.13894653320312 3305.460693359375 225.12759399414062 4361.96826171875 226.4978485107422 3306.98193359375 239.10292053222656 15479.3173828125 284.5908203125 3182.498779296875 304.8257141113281 2969.749267578125 374.3056945800781 103802.390625 395.9267578125 2788.936767578125 402.3006896972656 42705.80859375 441.8819885253906 3063.476318359375 477.3431701660156 14584.2568359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI3 PEPMASS=499.314178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)28-21-26(32)29-24(27(33)34)20-22-16-18-23(30)19-17-22/h16-19,24,30H,2-15,20-21H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1 INCHIAUX=ITZDUKAAFXMPBR-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI3 SCANS=1174 ADDUCT=[M+Na]+ EXACTMASS=476.32502 FORMULA=C27H44N2O5 SPLASH=splash10-0a4i-2900000000-c2de78bd4e9dee136fb0 MS2_EXPLAINED_INTENSITY=0.8367 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.16036605834961 2714.161865234375 65.67854309082031 2824.253662109375 69.04693603515625 2796.064697265625 79.05431365966797 9991.9765625 86.5091552734375 3266.98974609375 86.65087127685547 3106.791015625 87.0441665649414 9952.5751953125 89.0597915649414 30342.552734375 90.99830627441406 2609.8583984375 91.05428314208984 5865.89697265625 92.20074462890625 2712.1650390625 95.04918670654297 8788.2802734375 101.97917938232422 2707.023193359375 103.05436706542969 7350.83642578125 104.22119140625 3071.0791015625 105.06712341308594 4635.896484375 105.06999206542969 241982.15625 106.0733642578125 12295.095703125 121.06493377685547 16182.630859375 123.25416564941406 3160.357666015625 130.08644104003906 4155.576171875 131.0854949951172 3371.02490234375 133.08602905273438 20362.814453125 147.08065795898438 8860.4853515625 163.77198791503906 3609.888427734375 164.5538330078125 3229.73779296875 177.11203002929688 3472.67138671875 191.24302673339844 3126.794189453125 216.6252899169922 3020.987060546875 225.12808227539062 4867.84033203125 230.24874877929688 3353.275146484375 245.15127563476562 2660.97119140625 248.40089416503906 2622.027099609375 269.1545715332031 4298.76806640625 270.3158264160156 3884.965576171875 282.9053039550781 3277.48291015625 286.6817321777344 2787.826171875 294.83251953125 3179.018310546875 305.6197509765625 3079.48583984375 309.1926574707031 3055.088134765625 327.558349609375 2903.402587890625 389.70733642578125 3117.093017578125 392.9592590332031 2679.547607421875 431.5844421386719 3009.563232421875 460.8446044921875 3044.964599609375 500.67431640625 2876.104736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI4 PEPMASS=413.337391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI4 SCANS=2779 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00di-9001000000-262354fced8d689da18f MS2_EXPLAINED_INTENSITY=0.9067 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.2740364074707 3172.994140625 52.124141693115234 3173.572021484375 52.155128479003906 2539.00439453125 55.05429458618164 40550.296875 57.05731201171875 3767.243896484375 57.06991958618164 7981.59912109375 57.22978973388672 2668.4619140625 60.11988830566406 2989.757568359375 60.86419677734375 3052.6953125 71.08557891845703 4895.439453125 72.0808334350586 586603.3125 73.64338684082031 2542.703369140625 74.61370849609375 2712.083740234375 75.16828155517578 2463.898193359375 76.45703125 2314.643310546875 77.20414733886719 2588.025146484375 80.44881439208984 3135.834228515625 81.52165222167969 2514.807861328125 84.7255630493164 2882.73779296875 86.0718994140625 2702.057373046875 89.13956451416016 2625.887939453125 95.085693359375 3493.3330078125 110.07141876220703 5150.294921875 118.0864028930664 8966.064453125 127.533447265625 2703.817138671875 129.05296325683594 2737.451416015625 153.05178833007812 3152.75341796875 153.68190002441406 2551.10009765625 155.28395080566406 2935.277587890625 156.73501586914062 2755.6357421875 175.10784912109375 6248.58642578125 222.72862243652344 3184.49072265625 268.19427490234375 2760.091064453125 296.259033203125 4733.9296875 310.3106689453125 51528.73046875 325.1918640136719 3268.8369140625 338.3055725097656 48331.37890625 342.0543212890625 2750.000732421875 342.64892578125 3063.341064453125 356.9211730957031 3108.486083984375 413.26654052734375 4394.056640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI5 PEPMASS=413.337523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI5 SCANS=2673 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00xr-9520000000-a58d69b0599486c7c46b MS2_EXPLAINED_INTENSITY=0.9032 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 27839.79296875 56.891510009765625 2559.642333984375 56.996482849121094 2890.60986328125 57.069950103759766 45052.5234375 59.37336349487305 2632.693603515625 62.99585723876953 3193.621826171875 67.05426025390625 11331.9189453125 68.02182006835938 2768.833984375 68.90201568603516 2849.515625 69.04882049560547 3004.87841796875 69.0699234008789 7484.01708984375 69.37700653076172 3159.8359375 71.0855941772461 29052.994140625 72.08082580566406 454056.53125 81.06991577148438 12432.095703125 81.39891815185547 2797.404541015625 83.08556365966797 11704.34375 84.46138000488281 2472.94921875 85.10116577148438 13608.4765625 87.15995025634766 2439.455810546875 90.15101623535156 2831.586669921875 92.19200897216797 2803.636962890625 95.08564758300781 23124.126953125 97.1012191772461 7468.05078125 100.07592010498047 3720.619384765625 102.7192153930664 3231.993408203125 106.66529846191406 3093.066650390625 109.10125732421875 10718.650390625 110.07141876220703 5465.3857421875 112.83912658691406 2811.970458984375 112.85055541992188 2803.83447265625 116.93952941894531 2912.02197265625 118.08641052246094 256977.171875 119.56875610351562 2860.23046875 123.11683654785156 3494.405029296875 128.54835510253906 2871.55322265625 129.1024169921875 71832.6953125 135.0428466796875 3224.045654296875 135.7617645263672 2723.19970703125 139.55287170410156 2625.721435546875 143.96998596191406 3793.553955078125 149.0979461669922 3055.893310546875 151.5381317138672 3390.70751953125 157.09716796875 7483.7822265625 158.71487426757812 2747.820556640625 162.43939208984375 3144.183349609375 164.80149841308594 2562.663818359375 167.83180236816406 2782.59814453125 174.4763946533203 2661.03857421875 175.10772705078125 30918.671875 179.1087646484375 2757.65869140625 239.23719787597656 32193.490234375 268.263916015625 47543.4453125 269.8653564453125 3175.58642578125 272.9322204589844 2619.787109375 276.5529479980469 2577.983154296875 282.8167724609375 2735.61669921875 296.2586669921875 93843.5234375 317.43548583984375 2793.636474609375 337.0561828613281 3526.828125 350.0252990722656 3017.78662109375 404.977783203125 3513.554931640625 413.26666259765625 7574.04833984375 428.677001953125 2911.350830078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI6 PEPMASS=531.365456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H46N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(35)33-24(16-22-18-29-20-31-22)27(36)34-25(28(37)38)17-23-19-30-21-32-23/h18-21,24-25H,2-17H2,1H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36)(H,37,38)/t24-,25-/m0/s1 INCHIAUX=POHNZFXERMLUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI6 SCANS=1328 ADDUCT=[M+H]+ EXACTMASS=530.35805 FORMULA=C28H46N6O4 SPLASH=splash10-03di-2901010000-d18eba1458cf55b56227 MS2_EXPLAINED_INTENSITY=0.8522 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.956424713134766 2747.419189453125 58.745750427246094 2875.046630859375 59.0407829284668 2925.436279296875 59.77537155151367 3439.76904296875 61.61235809326172 2716.747314453125 68.04962921142578 3017.59130859375 78.78245544433594 2631.03125 79.39987182617188 3323.368408203125 79.75221252441406 3010.93896484375 81.0447769165039 6396.919921875 83.06041717529297 46908.47265625 85.80023956298828 2789.9541015625 90.6406478881836 3478.886962890625 93.04475402832031 39621.8671875 95.06046295166016 21346.361328125 97.2171401977539 3273.388671875 99.05728912353516 3039.844482421875 110.0714111328125 415806.75 120.05579376220703 4414.93408203125 132.91441345214844 3089.7734375 145.64865112304688 2911.437744140625 156.07688903808594 155782.46875 166.29396057128906 2699.358154296875 177.7485809326172 2859.222900390625 181.01145935058594 2857.513916015625 183.76715087890625 2781.476318359375 197.56900024414062 3061.185791015625 200.0104217529297 3007.326171875 204.3309783935547 2578.14404296875 268.17974853515625 2978.323974609375 275.1253662109375 7688.73681640625 290.9690856933594 2848.28076171875 348.3013000488281 24661.134765625 361.4219055175781 3275.82080078125 374.38031005859375 3137.936279296875 376.296142578125 58348.4296875 394.306640625 10116.8232421875 513.3555297851562 21000.216796875 531.3656616210938 72674.9609375 531.3897705078125 4695.44482421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI7 PEPMASS=507.390381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI7 SCANS=2506 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2902010000-c2b2e55b3c18165a4ba0 MS2_EXPLAINED_INTENSITY=0.8659 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 53631.01171875 56.37688446044922 92859.2734375 57.069915771484375 44564.21875 68.04951477050781 47067.5234375 69.06987762451172 35632.23828125 71.08555603027344 26472.27734375 81.0447998046875 68848.4453125 81.15660095214844 13657.9677734375 82.05259704589844 56400.93359375 83.06041717529297 977790.1875 83.08550262451172 16424.29296875 86.09647369384766 540997.0 93.04479217529297 684509.75 95.06045532226562 431904.84375 95.08558654785156 26040.0234375 101.07925415039062 13540.822265625 104.4925765991211 12701.0322265625 105.06986999511719 21522.724609375 106.18294525146484 13850.7666015625 110.07127380371094 8196548.0 110.0762939453125 19610.080078125 110.07760620117188 23878.515625 111.05529022216797 42456.078125 111.05757904052734 13304.8115234375 111.07450103759766 14673.6513671875 114.21977996826172 13711.67578125 118.38075256347656 13578.76171875 121.03984832763672 19752.0234375 129.7093505859375 13917.6416015625 135.4299774169922 13725.8359375 156.07235717773438 23993.80859375 156.0768585205078 1781516.25 156.08021545410156 9862.810546875 176.72666931152344 12710.5244140625 178.1339111328125 90408.9765625 180.83413696289062 12664.6181640625 190.10560607910156 12704.419921875 223.15557861328125 63962.60546875 234.123779296875 27086.916015625 238.6474609375 13353.341796875 248.75001525878906 14311.6162109375 251.15042114257812 29828.12109375 252.62225341796875 13098.775390625 265.0790710449219 14395.7861328125 269.1610412597656 168585.953125 284.90679931640625 13648.3681640625 332.30596923828125 22114.98828125 348.2870178222656 27749.80859375 348.3011474609375 905619.625 370.8861389160156 13094.056640625 376.29608154296875 1655555.625 394.306396484375 82605.5078125 450.09027099609375 14065.998046875 489.3802185058594 122076.890625 507.3390197753906 22396.51171875 507.35772705078125 24536.298828125 507.365478515625 32475.65625 507.3907165527344 2024492.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI8 PEPMASS=529.372375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI8 SCANS=2502 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-4502090000-4fea2cd45b64ef9fe813 MS2_EXPLAINED_INTENSITY=0.5147 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06995391845703 4172.390625 58.819339752197266 23219.990234375 64.095458984375 3493.794921875 65.15739440917969 2987.6923828125 65.26957702636719 2958.51123046875 70.4892349243164 2804.387939453125 70.9948501586914 2959.616455078125 71.08562469482422 6021.39111328125 72.08081817626953 41346.84765625 78.53913879394531 2939.1357421875 79.05437469482422 3560.1748046875 81.84512329101562 3021.972412109375 83.0604476928711 26009.14453125 84.04446411132812 68382.1640625 84.0808334350586 22816.537109375 87.0440444946289 4216.50146484375 87.05365753173828 3472.798095703125 89.05976104736328 15979.9853515625 91.05429077148438 4663.3818359375 95.04920196533203 4030.109130859375 95.08568572998047 3523.92578125 101.07109832763672 10177.740234375 105.06999969482422 111152.4453125 106.07327270507812 4117.8486328125 110.07138061523438 7753.83837890625 116.05989074707031 2854.804931640625 119.28246307373047 3087.015380859375 121.38314819335938 3586.86474609375 126.82066345214844 3036.174560546875 129.1024932861328 6724.62841796875 130.050048828125 41417.29296875 131.08541870117188 3022.230712890625 132.05332946777344 9016.7529296875 133.03729248046875 14868.9833984375 133.08604431152344 8140.5419921875 137.33326721191406 3358.77001953125 147.07659912109375 49548.54296875 151.7615203857422 3162.11083984375 157.05784606933594 2703.719970703125 160.04824829101562 5410.81201171875 170.5136260986328 2915.6123046875 178.05886840820312 32071.77734375 178.45359802246094 2668.255126953125 185.42002868652344 2827.329833984375 210.67855834960938 2707.19873046875 216.2170867919922 2890.0078125 231.18869018554688 2887.99267578125 236.98294067382812 2828.57373046875 237.64056396484375 3097.162841796875 242.4407958984375 2932.337646484375 245.96432495117188 3008.43408203125 251.9921112060547 2786.9375 256.263427734375 29875.77734375 264.0777893066406 2935.77490234375 307.482421875 3110.053466796875 329.1910095214844 3759.013671875 339.30023193359375 3733.631591796875 347.74029541015625 3092.401123046875 353.28082275390625 3228.353759765625 367.2958679199219 65588.2578125 373.2158508300781 3509.072021484375 373.88677978515625 2925.746337890625 379.8887023925781 3165.9462890625 392.3137512207031 17259.609375 398.27886962890625 23289.748046875 416.28857421875 15717.6806640625 432.57470703125 2920.572265625 484.37744140625 3200.706298828125 529.3380737304688 3688.661376953125 529.3727416992188 517341.5625 529.4037475585938 3668.5830078125 529.4122314453125 3005.479248046875 529.4421997070312 8762.03515625 530.376220703125 10310.2412109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWI9 PEPMASS=522.401489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(34)32-25(20-23-21-30-22-31-23)27(35)33-24(28(36)37)17-15-16-19-29/h21-22,24-25H,2-20,29H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=GZILRABRZINFNC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWI9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWI9 SCANS=1578 ADDUCT=[M+H]+ EXACTMASS=521.39411 FORMULA=C28H51N5O4 SPLASH=splash10-03di-3902010000-d6ded67c81ff0467bd04 MS2_EXPLAINED_INTENSITY=0.877 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 21255.9921875 57.069923400878906 8087.2451171875 58.040714263916016 12872.4423828125 58.044761657714844 5920.0859375 63.48916244506836 3289.868896484375 67.05426788330078 6558.2568359375 68.04952239990234 8647.0439453125 68.7879867553711 3177.87353515625 74.76918029785156 3137.058349609375 77.67918395996094 3114.45166015625 77.95330810546875 2879.41357421875 78.17143249511719 3313.576416015625 81.04484558105469 14598.9462890625 82.05262756347656 10413.6015625 83.0604476928711 229528.015625 84.0444564819336 123517.3359375 84.08084106445312 119839.7578125 89.05977630615234 9707.4892578125 93.0428466796875 3551.035888671875 93.04481506347656 155695.765625 93.215087890625 3341.181640625 95.05848693847656 3252.076171875 95.06046295166016 93287.453125 95.08557891845703 5430.5283203125 101.07103729248047 14736.8125 102.05497741699219 3014.239013671875 105.06996154785156 35046.19140625 106.07322692871094 8637.611328125 110.07131958007812 1745479.875 110.07630920410156 7630.36083984375 110.44261932373047 3152.013916015625 110.48944091796875 3061.091064453125 111.05548095703125 5356.39599609375 111.07485961914062 3843.009765625 112.08685302734375 4008.173828125 117.85041046142578 3328.316162109375 118.6455078125 3719.569091796875 121.03987121582031 7636.78369140625 122.98912811279297 3187.853759765625 129.06591796875 6807.40576171875 129.1024627685547 28059.185546875 130.05007934570312 24065.923828125 133.076416015625 3768.8466796875 135.42103576660156 2908.231201171875 139.3767547607422 2962.6591796875 143.9493865966797 3140.586669921875 147.07664489746094 20345.392578125 147.11317443847656 4026.67236328125 153.516845703125 3399.517578125 155.0928497314453 5736.16943359375 156.07232666015625 6902.7763671875 156.076904296875 507172.0625 165.8614044189453 2913.472900390625 175.09793090820312 4966.6455078125 176.08192443847656 15786.9111328125 192.86996459960938 3130.24853515625 213.58375549316406 3138.298095703125 220.1194305419922 9059.3212890625 221.1033477783203 17436.1796875 231.1243133544922 11226.935546875 249.09857177734375 14999.3095703125 256.2637023925781 27314.44140625 266.1252136230469 8497.4169921875 267.1092834472656 7026.30419921875 284.13580322265625 17563.787109375 286.767333984375 3450.460693359375 307.2750549316406 3493.26708984375 332.30615234375 5369.3515625 336.6742858886719 3308.27001953125 348.2908935546875 1873.5068359375 348.30126953125 182559.1875 351.8943176269531 3195.28271484375 354.94976806640625 3049.12939453125 367.2961730957031 10864.1298828125 376.28240966796875 3659.3173828125 376.2961730957031 392667.875 377.2999267578125 4369.70751953125 380.88323974609375 3094.67236328125 387.6271667480469 2942.036376953125 389.3148498535156 3266.3974609375 394.3074035644531 13739.7587890625 405.0530700683594 2908.953125 406.1714172363281 3262.923583984375 407.7879943847656 2895.217529296875 414.5928039550781 3030.2255859375 416.64923095703125 3273.3701171875 445.8510437011719 3222.135498046875 470.4460754394531 3026.414306640625 486.1513671875 3296.76025390625 486.37969970703125 4602.142578125 504.3553161621094 39693.203125 504.39178466796875 8502.8125 505.3390808105469 21803.7890625 522.3660888671875 280230.5 522.4025268554688 122008.8046875 523.3482055664062 5554.169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIA PEPMASS=525.346924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H48N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)30-24(19-22-20-28-21-29-22)26(33)31-23(27(34)35)17-18-36-2/h20-21,23-24H,3-19H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=UQCGJQWNFKPIBL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIA SCANS=2177 ADDUCT=[M+H]+ EXACTMASS=524.33963 FORMULA=C27H48N4O4S SPLASH=splash10-03di-3903010000-00ecc23cdcd8f8cdc7cf MS2_EXPLAINED_INTENSITY=0.8823 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 13659.8984375 57.06990051269531 10394.470703125 58.372047424316406 11004.615234375 62.775978088378906 3375.205810546875 66.47482299804688 3010.3603515625 68.04955291748047 8951.263671875 69.0447769165039 3576.667236328125 69.76817321777344 3636.74658203125 70.06522369384766 3505.640380859375 71.08561706542969 7951.34521484375 76.74655151367188 3003.6533203125 77.12825012207031 2872.048583984375 81.04483032226562 10629.916015625 82.0527572631836 3545.500732421875 83.0604476928711 162821.6875 86.7349624633789 3040.648193359375 89.05976104736328 10890.4677734375 93.04480743408203 134101.703125 94.17951202392578 3169.145263671875 95.00592041015625 3195.41015625 95.06047058105469 61190.26171875 97.58659362792969 3008.736328125 102.9808349609375 3380.824462890625 104.05282592773438 4111.99560546875 104.1828842163086 3356.101318359375 105.06974029541016 4385.85791015625 110.06645202636719 4460.51171875 110.07136535644531 1212819.25 110.07605743408203 4589.5634765625 120.78297424316406 3014.47216796875 121.03971862792969 3805.523193359375 133.0858917236328 4175.52685546875 133.9315185546875 2947.999267578125 148.08714294433594 6690.85986328125 156.07688903808594 10925.435546875 191.50978088378906 3316.1728515625 193.1085205078125 10757.0732421875 222.29856872558594 3400.521728515625 258.76641845703125 3245.73291015625 269.1072692871094 8964.9140625 287.1175842285156 32563.19140625 329.0722961425781 3042.35693359375 348.30133056640625 210315.125 348.31512451171875 7115.9638671875 357.27044677734375 3723.18115234375 376.2961730957031 323681.375 394.3060302734375 19984.109375 411.7959899902344 3650.895263671875 457.7795715332031 3508.7822265625 507.33709716796875 25784.939453125 525.3472900390625 224439.109375 526.3496704101562 4477.763671875 531.8026123046875 3018.250732421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIB PEPMASS=541.374998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)34-27(22-26-23-32-24-33-26)30(37)35-28(31(38)39)21-25-18-15-14-16-19-25/h14-16,18-19,23-24,27-28H,2-13,17,20-22H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=BCRLKDVHTQFGTO-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIB SCANS=2436 ADDUCT=[M+H]+ EXACTMASS=540.36756 FORMULA=C31H48N4O4 SPLASH=splash10-03di-2902010000-b4aaa984b37cbe2313b0 MS2_EXPLAINED_INTENSITY=0.8771 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.69898986816406 12373.5625 59.77786636352539 10674.306640625 60.152931213378906 69311.8203125 67.05418395996094 16854.052734375 68.04959106445312 45993.390625 70.0652084350586 508289.65625 71.08564758300781 15089.8994140625 80.3325424194336 11229.958984375 81.04475402832031 81257.765625 81.07003021240234 14146.87109375 81.92008972167969 10634.720703125 82.05262756347656 29866.31640625 83.06045532226562 770916.0 83.08556365966797 13539.794921875 84.08087921142578 25619.978515625 85.00595092773438 11234.951171875 85.82904052734375 10438.078125 90.10192108154297 11597.1416015625 90.55213165283203 11828.0576171875 93.0428695678711 15214.8291015625 93.04481506347656 613170.9375 93.06993103027344 17346.421875 94.3196029663086 13361.017578125 95.06047058105469 377570.78125 95.08556365966797 15023.140625 95.29145812988281 12022.8154296875 98.22972106933594 12644.505859375 99.5505142211914 13505.6591796875 103.05432891845703 62722.3203125 105.94930267333984 12912.9765625 109.13916778564453 11695.5146484375 110.04068756103516 12316.9033203125 110.06490325927734 15380.4375 110.06633758544922 24318.669921875 110.07131958007812 6654667.0 110.07640838623047 13157.7451171875 110.07757568359375 13168.7998046875 111.05541229248047 24166.955078125 111.07478332519531 31329.478515625 112.08707427978516 14265.587890625 113.46154022216797 11130.923828125 118.71965026855469 10790.7734375 120.0809555053711 842543.4375 125.80998992919922 12795.2060546875 130.06515502929688 15883.3876953125 131.70535278320312 11792.5615234375 138.06640625 27406.033203125 156.07691955566406 1696348.875 158.55227661132812 10960.4619140625 166.0611572265625 15488.83984375 172.8782958984375 12424.2685546875 182.1167755126953 12304.1142578125 212.11851501464844 50563.31640625 227.39120483398438 13747.8564453125 245.62554931640625 11612.9150390625 257.1400451660156 36683.1640625 285.13482666015625 58412.9453125 303.14556884765625 142007.296875 308.2948913574219 66689.8984375 332.306396484375 16336.90234375 336.29022216796875 107653.4453125 341.3198547363281 12214.7734375 345.9365539550781 12675.35546875 348.30133056640625 801203.3125 348.31549072265625 22327.009765625 360.4495849609375 12222.3369140625 363.0068664550781 13090.3671875 376.2962341308594 1382048.625 376.3129577636719 11731.236328125 386.3067321777344 11574.0419921875 387.47607421875 12528.396484375 394.3067321777344 60883.21875 481.311279296875 13544.2158203125 485.3409729003906 14505.3310546875 523.365234375 123153.0625 541.3751831054688 1523032.375 541.4453125 24911.712890625 542.3786010742188 42931.0546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIC PEPMASS=491.35937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(32)30-23(19-22-20-28-21-29-22)26(33)31-18-15-16-24(31)27(34)35/h20-21,23-24H,2-19H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=LLJIRQIIBMFEMH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIC SCANS=2171 ADDUCT=[M+H]+ EXACTMASS=490.35191 FORMULA=C27H46N4O4 SPLASH=splash10-00dl-9201500000-09d76688d2aca9f983b6 MS2_EXPLAINED_INTENSITY=0.673 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.59441375732422 4328.6748046875 52.908695220947266 4359.94287109375 54.595603942871094 53191.89453125 55.7330322265625 4443.77294921875 57.069969177246094 9536.84765625 67.0543212890625 7038.51318359375 68.04952239990234 8370.2265625 70.0497817993164 4914.9423828125 70.06219482421875 5127.669921875 70.06513977050781 1863853.5 70.06754302978516 9711.267578125 70.0677719116211 9277.0712890625 71.06853485107422 5350.62158203125 71.08551788330078 7673.3642578125 75.0957260131836 3759.931396484375 75.83423614501953 4446.7119140625 76.02151489257812 19786.154296875 78.49990844726562 4009.941162109375 81.06990051269531 6488.96728515625 83.06039428710938 24367.259765625 83.08560943603516 3991.656005859375 85.10127258300781 6735.47412109375 89.05970764160156 19649.16015625 91.05429077148438 3854.861572265625 93.04480743408203 11865.25 95.06047058105469 32936.51953125 95.0854721069336 6700.84033203125 100.75122833251953 3718.114501953125 102.30110168457031 3887.33203125 104.53954315185547 5486.6142578125 105.0699234008789 39462.65625 110.07139587402344 289485.0625 110.14775085449219 3886.707275390625 113.61969757080078 4667.20654296875 119.80496215820312 4212.62548828125 121.0650634765625 6184.87841796875 122.79283905029297 3760.823486328125 128.57337951660156 3934.588134765625 133.03199768066406 4343.5908203125 138.06622314453125 5956.9541015625 150.05848693847656 17481.017578125 156.07687377929688 116007.4375 162.10263061523438 15274.4169921875 166.06134033203125 8957.1328125 168.8655548095703 4353.55859375 192.24049377441406 3486.268310546875 194.64463806152344 3785.385498046875 207.1240692138672 7790.51220703125 229.21751403808594 4097.69970703125 235.1190948486328 37376.3203125 250.55072021484375 4799.14892578125 253.12962341308594 31850.626953125 257.4806823730469 4872.86279296875 264.3912658691406 4103.18212890625 308.2950439453125 196979.40625 317.2950134277344 3927.10498046875 336.2768859863281 9146.8642578125 336.28997802734375 196783.828125 389.02850341796875 4018.736083984375 393.5561218261719 4296.53955078125 422.5312194824219 3902.840576171875 429.3586120605469 8750.091796875 455.9178161621094 5174.5302734375 473.3484191894531 54489.10546875 474.00616455078125 4556.76025390625 491.3594055175781 1238349.125 491.40582275390625 6494.31103515625 492.36334228515625 5783.267578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWID PEPMASS=495.354201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H46N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(32)29-22(17-21-18-27-19-28-21)25(33)30-24(20(2)31)26(34)35/h18-20,22,24,31H,3-17H2,1-2H3,(H,27,28)(H,29,32)(H,30,33)(H,34,35)/t20-,22+,24+/m1/s1 INCHIAUX=QPJUTBFGNDWXLI-SFLYRZDNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWID USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWID SCANS=1861 ADDUCT=[M+H]+ EXACTMASS=494.34682 FORMULA=C26H46N4O5 SPLASH=splash10-03di-2902200000-353588afceb757d1ebcb MS2_EXPLAINED_INTENSITY=0.8791 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.038307189941406 18144.056640625 55.03947448730469 23647.71484375 56.049537658691406 34789.265625 57.06993865966797 27194.7265625 57.19389343261719 4184.060546875 57.91166305541992 4728.4072265625 61.09162521362305 3928.003173828125 61.927490234375 3808.3662109375 66.30010986328125 3812.732177734375 67.0542984008789 4059.672607421875 68.04949951171875 10131.806640625 69.0448226928711 5627.970703125 69.96638488769531 3733.33544921875 71.08555603027344 17343.1171875 71.24652862548828 4152.0322265625 72.89868927001953 3807.204345703125 74.03720092773438 4137.15283203125 74.06011199951172 101421.921875 75.3704833984375 3711.16650390625 76.89293670654297 4422.0009765625 81.04479217529297 21409.162109375 82.05267333984375 16712.216796875 82.91558074951172 4363.7060546875 83.06043243408203 293048.5 84.0444564819336 10023.30859375 85.1011962890625 6957.96923828125 93.04479217529297 235606.59375 93.0467300415039 8517.33203125 94.79680633544922 4071.806640625 95.06046295166016 155990.328125 95.08556365966797 10878.0234375 96.08480834960938 4408.8271484375 97.16986846923828 4324.1533203125 109.06349182128906 7422.4794921875 110.04088592529297 4243.0595703125 110.06490325927734 6447.3125 110.07128143310547 2566498.75 110.07628631591797 11048.017578125 111.0553970336914 14141.330078125 111.07473754882812 9319.072265625 113.67972564697266 3944.926513671875 116.97528839111328 3787.16455078125 121.83677673339844 4598.9482421875 122.0714111328125 17776.3515625 127.1775131225586 3984.884521484375 130.05014038085938 7950.66943359375 138.06642150878906 6452.20654296875 138.10272216796875 6708.1337890625 139.8585662841797 3896.170654296875 143.24195861816406 4158.26416015625 147.61602783203125 4589.21826171875 148.0870819091797 7057.02197265625 156.07688903808594 469849.21875 156.08038330078125 3322.733154296875 164.42747497558594 4740.06103515625 166.06146240234375 5091.3564453125 166.0978240966797 19172.994140625 167.09291076660156 9649.6640625 177.1135711669922 5647.638671875 178.27752685546875 4388.17236328125 182.27737426757812 4668.77734375 186.72496032714844 4258.54833984375 193.10870361328125 7924.94970703125 195.08763122558594 12717.0458984375 196.07205200195312 4911.6376953125 198.9751739501953 4084.6611328125 222.08755493164062 6221.56103515625 226.36158752441406 4845.3095703125 239.11422729492188 44248.05078125 257.1246032714844 44401.76171875 295.2743225097656 8070.34326171875 332.306396484375 6575.62353515625 340.2847595214844 6532.98974609375 348.28729248046875 8656.7412109375 348.30120849609375 283263.375 348.3153381347656 7122.68359375 349.3039855957031 5131.8564453125 353.7685546875 4057.86767578125 376.296142578125 445625.8125 377.2986145019531 5380.630859375 383.5633239746094 4649.4951171875 394.3073425292969 24759.294921875 433.3171081542969 26648.15234375 459.3332824707031 10612.7265625 463.1726989746094 4614.25439453125 477.3209533691406 6456.4755859375 477.34381103515625 392317.65625 478.3453063964844 4843.85791015625 495.3224792480469 5451.2783203125 495.3544006347656 537350.75 496.3563232421875 5263.29931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIE PEPMASS=580.385803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-31(39)37-29(21-26-23-34-24-36-26)32(40)38-30(33(41)42)20-25-22-35-28-18-16-15-17-27(25)28/h15-18,22-24,29-30,35H,2-14,19-21H2,1H3,(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=GRKCWHFIHXPFHM-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIE SCANS=2206 ADDUCT=[M+H]+ EXACTMASS=579.37846 FORMULA=C33H49N5O4 SPLASH=splash10-03di-1901010000-88718422e287bbb810e0 MS2_EXPLAINED_INTENSITY=0.874 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.59762191772461 3495.2451171875 62.69197082519531 3595.6708984375 64.48748779296875 15054.0556640625 68.04951477050781 6869.92919921875 71.08568572998047 3938.410888671875 73.02850341796875 3021.359130859375 77.69607543945312 3159.106689453125 79.55465698242188 3042.492431640625 80.04969024658203 2947.07470703125 81.04479217529297 18273.92578125 82.05265045166016 10918.74609375 83.06041717529297 151884.703125 87.04391479492188 4498.97998046875 89.05964660644531 6389.49365234375 89.6142578125 3274.26611328125 91.05426788330078 3363.484130859375 92.6240005493164 2901.51123046875 93.04478454589844 114513.6640625 95.06041717529297 67730.5546875 95.06222534179688 5014.75634765625 102.7186050415039 2937.486083984375 105.06986236572266 14784.197265625 105.10477447509766 2867.716552734375 110.04076385498047 3987.165283203125 110.06653594970703 3704.26513671875 110.07135009765625 1154954.25 110.07618713378906 3476.69091796875 111.0554428100586 6433.57080078125 111.07478332519531 4790.34423828125 115.05435943603516 8899.8310546875 117.05744171142578 6649.3544921875 118.06529235839844 8368.1162109375 122.07147216796875 3965.136962890625 125.72604370117188 3050.004150390625 130.0652313232422 30524.21875 132.08090209960938 65697.1328125 133.08590698242188 4128.681640625 138.06631469726562 3597.38671875 142.0651397705078 15595.1044921875 146.06019592285156 8439.4013671875 146.44276428222656 3031.217041015625 156.0725555419922 5692.7578125 156.07687377929688 421561.09375 156.13714599609375 3524.42138671875 158.08377075195312 3292.068603515625 159.09178161621094 151662.8125 160.075927734375 10526.9931640625 166.06112670898438 3868.803466796875 167.0926513671875 3415.290283203125 169.0760955810547 11048.9443359375 170.0601348876953 21196.890625 172.7926788330078 2962.734619140625 187.26605224609375 3169.98193359375 188.07070922851562 6234.255859375 217.4013671875 3058.1640625 217.73013305664062 2941.90087890625 219.56500244140625 2967.572265625 234.1028289794922 4015.119140625 238.01815795898438 2935.638671875 251.1293182373047 3864.700927734375 262.73638916015625 3653.610107421875 263.12835693359375 3435.083984375 281.35614013671875 3713.386474609375 289.7627258300781 3392.52197265625 295.274169921875 4236.51953125 324.1456298828125 4631.990234375 342.1564636230469 18567.68359375 348.3012390136719 95499.90625 360.740478515625 3657.5712890625 376.2837829589844 3280.47119140625 376.2960510253906 197327.109375 394.30682373046875 5437.3427734375 397.3218078613281 11311.9140625 419.2318115234375 3202.94091796875 438.9885559082031 3308.916748046875 562.3762817382812 21490.5390625 580.3859252929688 285208.21875 580.44921875 4393.0595703125 604.2398071289062 3509.32373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIF PEPMASS=493.374878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIF SCANS=2231 ADDUCT=[M+H]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-03di-2902100000-f4f99ba3ecd7040d0d82 MS2_EXPLAINED_INTENSITY=0.8842 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.1414794921875 15540.3046875 53.632102966308594 16734.90625 54.819580078125 91051.7421875 55.054317474365234 81926.4921875 55.80867385864258 16653.392578125 56.04951095581055 50505.234375 56.850101470947266 19481.291015625 57.06992721557617 59095.02734375 66.73114776611328 17926.205078125 67.05418395996094 20930.82421875 67.55160522460938 14872.7939453125 68.0495376586914 35439.1015625 70.06517028808594 47731.26953125 71.02058410644531 18925.87890625 71.06843566894531 23869.705078125 71.08552551269531 39805.97265625 71.84981536865234 17415.84375 72.0808334350586 779448.25 81.0447769165039 50530.90625 82.0526123046875 34799.671875 83.06044006347656 807941.75 93.04479217529297 684720.0625 95.06047058105469 491744.15625 95.08557891845703 31552.775390625 100.5242919921875 16346.9619140625 106.38286590576172 17713.849609375 110.06640625 24088.248046875 110.07129669189453 9124382.0 110.07638549804688 33245.5 110.07881164550781 17724.05859375 111.0554428100586 37731.15234375 114.0467529296875 18736.888671875 121.03975677490234 24192.40234375 128.71180725097656 15134.8369140625 138.06629943847656 32221.78125 156.07687377929688 2143389.75 164.1184539794922 119317.7734375 166.06130981445312 29262.091796875 209.13995361328125 65658.9453125 219.05886840820312 17415.45703125 237.13479614257812 30671.716796875 240.15777587890625 19043.583984375 255.1453399658203 195678.75 304.49365234375 15886.841796875 332.3056945800781 25165.720703125 341.0261535644531 19104.623046875 348.3011779785156 841686.1875 348.31500244140625 19291.697265625 376.27392578125 23013.37109375 376.2961730957031 1541810.625 376.3919982910156 15912.9619140625 382.292724609375 16760.42578125 394.30657958984375 78381.25 475.3645935058594 120157.40625 493.3752136230469 1897928.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIG PEPMASS=515.356689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIG SCANS=2229 ADDUCT=[M+Na]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-014i-1200090000-0f930936342ddd76e6b3 MS2_EXPLAINED_INTENSITY=0.2571 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.65420913696289 2835.40625 57.26203155517578 24714.876953125 59.89054870605469 2825.78564453125 61.357078552246094 2884.422607421875 70.06517791748047 13046.5458984375 71.08567810058594 3548.451416015625 72.59658813476562 2756.4638671875 73.02841186523438 4329.5400390625 84.0444564819336 10872.576171875 84.08084869384766 5450.46337890625 86.10517120361328 2801.4296875 89.05979919433594 10060.3056640625 99.80398559570312 2876.406005859375 100.82553100585938 2864.6806640625 102.05509185791016 7894.85888671875 105.0698013305664 3328.393798828125 105.69039154052734 2876.330078125 110.07135009765625 9949.61328125 129.10231018066406 8195.697265625 132.05357360839844 5697.015625 133.0373077392578 14833.0654296875 133.086181640625 3268.550537109375 137.36988830566406 2783.977783203125 140.0683135986328 3880.530517578125 150.05828857421875 6406.9228515625 152.45770263671875 3038.239990234375 160.04830932617188 6459.4326171875 164.7654266357422 2576.513916015625 169.29026794433594 2856.222900390625 178.05894470214844 38194.3515625 182.5240020751953 2682.74169921875 188.86859130859375 2811.396484375 202.467041015625 3032.080810546875 310.2743835449219 8470.3212890625 337.7904968261719 3050.376220703125 364.43902587890625 3059.3466796875 378.2988586425781 11306.7890625 398.2781677246094 32412.87890625 416.28875732421875 23174.888671875 431.229736328125 3209.56640625 515.357177734375 548803.125 515.3978271484375 11401.61328125 515.4246826171875 6209.77734375 516.3602905273438 11628.1796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIH PEPMASS=483.415525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIH SCANS=3831 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-000i-9002000000-283de9c38176aa20a2a7 MS2_EXPLAINED_INTENSITY=0.9576 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.845741271972656 9994.5283203125 57.06999969482422 56510.0546875 67.05431365966797 13429.8076171875 67.29887390136719 11854.9287109375 69.06993865966797 320927.78125 71.08551788330078 50521.6796875 71.17633819580078 9812.8896484375 74.46452331542969 10745.341796875 75.59733581542969 12968.7734375 75.74054718017578 11191.966796875 80.06120300292969 10990.35546875 85.1011734008789 19313.365234375 86.09284210205078 11221.9921875 86.09642791748047 5326154.5 86.09971618652344 16092.2001953125 86.10067749023438 11701.9931640625 87.09980010986328 15864.5419921875 89.05976867675781 19424.71484375 95.08545684814453 21141.978515625 99.66397094726562 11719.015625 106.43489837646484 11908.1298828125 132.10205078125 274440.9375 132.77296447753906 12012.1357421875 133.08619689941406 13923.72265625 134.52833557128906 10737.3642578125 175.0545654296875 12257.7060546875 176.36264038085938 11321.916015625 193.39352416992188 10816.2236328125 199.1803741455078 21537.279296875 237.8976287841797 10476.5712890625 239.41143798828125 10888.7724609375 241.28604125976562 12965.4306640625 245.1862335205078 20965.107421875 277.6360168457031 11008.9921875 307.773681640625 10442.279296875 324.326416015625 999650.3125 325.3299560546875 18367.162109375 342.383544921875 17224.1640625 342.6588439941406 11431.3603515625 352.3211975097656 696844.9375 356.2603759765625 10919.056640625 402.34344482421875 11522.1982421875 421.1086730957031 10652.859375 440.78314208984375 11513.4736328125 460.8136901855469 11616.521484375 461.48541259765625 12083.0498046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWII PEPMASS=505.397827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWII USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWII SCANS=3819 ADDUCT=[M+Na]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0a4i-3100090000-a03198999e64207883f6 MS2_EXPLAINED_INTENSITY=0.2689 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.114986419677734 3837.93896484375 55.866607666015625 3441.87548828125 56.15544891357422 59715.390625 56.45633316040039 3446.9931640625 57.06995391845703 36709.20703125 58.04132080078125 7217.732421875 58.34502410888672 3509.781494140625 59.049190521240234 9785.521484375 59.5362548828125 3809.33056640625 63.37992858886719 3697.122802734375 63.559513092041016 3907.76318359375 66.45382690429688 3504.93017578125 67.00553894042969 3336.605224609375 69.04471588134766 5722.08203125 69.06989288330078 9457.3720703125 71.0855712890625 32498.84765625 72.08892059326172 4057.15771484375 72.64359283447266 3335.885009765625 73.02845001220703 60905.265625 73.0648422241211 11355.5673828125 74.03182220458984 4104.81591796875 74.34764862060547 3749.956787109375 78.21884155273438 3887.436279296875 79.63919067382812 5046.20068359375 80.054443359375 4285.4296875 83.08551025390625 7687.74951171875 83.21957397460938 4497.6875 85.10125732421875 16858.37890625 86.0964584350586 11179.1787109375 86.70278930664062 3734.973388671875 87.0441665649414 21202.712890625 89.05976867675781 140415.671875 89.0615234375 5532.103515625 90.0631103515625 11639.2802734375 91.05463409423828 3777.2529296875 102.17768096923828 3958.265625 102.56944274902344 5351.21875 111.40699005126953 4016.526123046875 111.51900482177734 4093.250732421875 113.06000518798828 3866.615478515625 117.09104919433594 10456.927734375 131.0702667236328 3805.057861328125 131.08555603027344 3514.359375 133.08607482910156 63408.39453125 134.08937072753906 8509.9150390625 138.97752380371094 3485.798583984375 154.08399963378906 39073.671875 177.11239624023438 37989.47265625 188.28627014160156 4612.44384765625 195.2368621826172 3531.619140625 198.18551635742188 3751.257568359375 199.12557983398438 10223.287109375 211.5746612548828 4227.41162109375 221.13833618164062 12191.5732421875 227.7052764892578 3268.99560546875 228.03143310546875 4513.66796875 243.75054931640625 3407.658935546875 305.3008117675781 3691.3046875 353.2171936035156 4817.31787109375 392.3136901855469 47545.46484375 423.8357849121094 3812.947998046875 505.3979797363281 1431542.75 505.507568359375 6096.2734375 506.4013671875 20209.177734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIJ PEPMASS=500.442291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIJ SCANS=3364 ADDUCT=[M+NH3+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-00di-9204000000-e05982fb1787c6cace71 MS2_EXPLAINED_INTENSITY=0.8658 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 22817.099609375 58.47196578979492 2894.70361328125 59.0492057800293 3168.3203125 62.188262939453125 2827.216796875 63.3635368347168 2849.865478515625 67.88150024414062 2703.201171875 70.06524658203125 9277.021484375 71.08560943603516 2635.1025390625 72.08081817626953 292472.15625 72.08238983154297 4042.031494140625 72.08270263671875 3401.220703125 74.64441680908203 2559.767333984375 77.57355499267578 2730.9599609375 79.9864273071289 3181.896484375 86.12743377685547 2961.60693359375 86.56719207763672 3015.43212890625 89.05979919433594 5965.07177734375 93.50792694091797 2913.561279296875 100.49813842773438 2970.85791015625 104.7424545288086 3242.87744140625 105.06996154785156 30911.58203125 106.07339477539062 6304.2705078125 116.14102172851562 2613.349365234375 118.08641052246094 12246.5 119.84861755371094 2609.37890625 126.72838592529297 3196.089111328125 130.08631896972656 2892.443603515625 133.08609008789062 5827.66015625 150.5531768798828 3380.599853515625 155.9798583984375 3112.204345703125 173.00172424316406 3050.47900390625 184.43124389648438 2812.49658203125 218.09039306640625 2880.33251953125 258.98370361328125 2816.045654296875 270.23651123046875 2873.171875 273.8372802734375 2734.724609375 289.48175048828125 3057.056640625 294.50140380859375 2730.200927734375 305.85009765625 3644.1708984375 310.31072998046875 43400.56640625 338.29241943359375 5018.84765625 338.3056945800781 115501.3359375 343.3739318847656 2667.80517578125 403.1513977050781 3520.81494140625 425.9306335449219 2848.66650390625 500.35052490234375 7968.3525390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIK PEPMASS=498.426555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIK SCANS=2466 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003r-9602100000-e3c9008bb0df989304c5 MS2_EXPLAINED_INTENSITY=0.8857 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.36238098144531 9521.8154296875 53.49501037597656 10491.3193359375 54.43797302246094 9415.373046875 54.88926696777344 10198.6357421875 55.05431365966797 10755.96875 55.38087463378906 59316.10546875 56.049522399902344 74354.078125 57.06989288330078 74445.6953125 60.505958557128906 8573.48828125 64.17082977294922 8967.5185546875 67.05429077148438 51698.609375 69.0699462890625 61915.8671875 70.0651626586914 36592.5078125 70.15599060058594 9704.853515625 71.08558654785156 30917.37109375 76.43675994873047 8710.7470703125 76.98648071289062 9022.9970703125 81.06987762451172 24210.17578125 83.08553314208984 18052.9609375 84.07673645019531 10749.0810546875 84.08075714111328 4496286.0 84.08394622802734 21796.8359375 85.10124969482422 17386.787109375 86.09647369384766 273366.65625 87.51897430419922 9286.5908203125 89.21524047851562 9452.39453125 90.60470581054688 9776.3349609375 91.49346923828125 8674.14453125 91.71245574951172 8681.9228515625 94.06513977050781 24257.26171875 95.04930114746094 15144.9072265625 95.08558654785156 35794.1640625 98.71156311035156 10212.3955078125 101.107421875 110587.046875 104.1048355102539 8514.564453125 105.0699462890625 18341.880859375 109.101318359375 17254.94140625 111.09185791015625 63047.98828125 112.07585144042969 86107.578125 117.09624481201172 9225.91015625 129.0957489013672 12154.1826171875 129.1023406982422 3485631.5 129.10821533203125 11319.83984375 130.08641052246094 80982.1875 130.85340881347656 10749.4453125 132.10189819335938 19586.76171875 147.11285400390625 87629.1953125 197.16505432128906 21225.86328125 224.17575073242188 12749.876953125 236.32533264160156 8745.6572265625 237.26278686523438 9239.3095703125 238.25343322753906 11714.4541015625 238.82240295410156 8361.4052734375 242.1862335205078 8507.1572265625 243.17031860351562 12488.3916015625 256.2635803222656 10223.4443359375 260.1972351074219 53587.87109375 322.31085205078125 30649.3671875 328.0189514160156 8731.8896484375 337.4141540527344 10106.716796875 349.3215026855469 172298.171875 367.33209228515625 1072096.625 385.34259033203125 116818.9453125 425.5401306152344 8760.2890625 443.3593444824219 9716.8583984375 447.8125915527344 9118.42578125 452.4222106933594 21133.744140625 463.7801513671875 9286.732421875 480.4159851074219 59932.1328125 481.4018859863281 19653.251953125 498.4267883300781 1063101.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIL PEPMASS=498.426617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIL SCANS=2391 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003s-9601200000-d58710de8be7707625ca MS2_EXPLAINED_INTENSITY=0.8515 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 12347.34765625 55.380924224853516 91082.1171875 55.918174743652344 14910.3056640625 56.04956817626953 103721.90625 57.069942474365234 87073.171875 57.581966400146484 12774.2939453125 58.742855072021484 15057.63671875 61.015655517578125 13675.9228515625 64.36714935302734 12244.802734375 67.05432891845703 98558.09375 69.03353881835938 11573.365234375 69.0492935180664 12922.796875 69.06998443603516 142120.9375 70.06517028808594 31405.13671875 70.50879669189453 11732.443359375 71.08562469482422 51120.58203125 81.06993103027344 26666.6171875 84.07742309570312 17932.24609375 84.0779800415039 18549.8984375 84.08082580566406 4982874.5 84.08407592773438 18030.96875 85.06493377685547 19775.962890625 85.08418273925781 18930.375 85.10124206542969 20709.78125 86.09651947021484 1435502.875 92.70205688476562 14118.7373046875 95.04928588867188 14538.80859375 95.08563995361328 43236.625 101.10747528076172 98749.1953125 105.07001495361328 21497.791015625 111.09191131591797 74151.0078125 112.07586669921875 78514.4375 129.10244750976562 3430346.25 129.1077423095703 26103.259765625 129.10848999023438 13454.203125 130.08645629882812 438769.9375 132.10220336914062 18386.234375 134.84922790527344 13716.3271484375 147.1129913330078 674663.375 152.14389038085938 14675.119140625 166.94577026367188 12726.4521484375 197.16522216796875 17405.251953125 243.38121032714844 13688.013671875 245.34469604492188 11430.0341796875 256.26385498046875 16146.5869140625 260.197265625 74593.625 266.5362243652344 13630.029296875 271.4493408203125 14113.33203125 286.6512756347656 11342.0771484375 300.68878173828125 15037.5263671875 324.32696533203125 54286.671875 349.3219299316406 153505.765625 352.32220458984375 36202.66796875 367.3323059082031 1111545.875 385.343017578125 176219.234375 407.03948974609375 12560.3037109375 452.4217224121094 30931.00390625 459.93359375 15599.4091796875 480.4169006347656 84744.375 481.3999938964844 34402.1640625 497.87652587890625 14589.4228515625 498.42706298828125 1924588.125 499.43096923828125 24201.341796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIM PEPMASS=501.371918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIM SCANS=3453 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-000i-9101000000-6383f2d5abac904064f7 MS2_EXPLAINED_INTENSITY=0.8982 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 7098.95361328125 57.161746978759766 2581.378173828125 58.065189361572266 3574.078369140625 60.97477340698242 2892.2470703125 61.01069641113281 11233.732421875 61.246124267578125 2690.42578125 63.29418182373047 3093.690185546875 63.4500846862793 2941.1123046875 69.0699462890625 37111.0625 69.18081665039062 2826.705810546875 70.06519317626953 10075.8037109375 72.61666870117188 2548.953369140625 76.40035247802734 2714.9892578125 81.06985473632812 3506.56005859375 86.09647369384766 428445.78125 86.32137298583984 3194.947509765625 95.08568572998047 4856.576171875 95.39318084716797 3021.159423828125 100.85405731201172 3048.634033203125 102.05504608154297 3803.964111328125 104.05287170410156 11589.482421875 108.76748657226562 2813.004638671875 110.15686798095703 2899.966064453125 110.65023040771484 3187.88671875 110.8984146118164 3131.685302734375 114.30349731445312 3442.19384765625 115.67277526855469 2977.1611328125 119.10569763183594 3104.822509765625 129.502685546875 3055.27978515625 133.03195190429688 8562.7861328125 136.9122314453125 2843.26416015625 150.0584716796875 39295.5859375 166.81069946289062 3407.05419921875 171.98434448242188 3009.836669921875 218.30686950683594 2813.738525390625 277.501220703125 2992.635498046875 316.0365295410156 2878.75732421875 324.3262939453125 66173.6953125 352.3211669921875 40267.73828125 379.8597717285156 3431.67822265625 464.7471923828125 3042.749755859375 469.0075988769531 3025.353515625 487.8873291015625 2730.107177734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIN PEPMASS=501.372131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIN SCANS=1914 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-6900000000-9a5e6100756d8a5cbe54 MS2_EXPLAINED_INTENSITY=0.8898 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.20229721069336 3109.107177734375 56.04955291748047 34748.05078125 57.06993865966797 15251.203125 59.06040954589844 2987.840576171875 60.89222717285156 3069.335205078125 61.010704040527344 20793.88671875 62.169979095458984 2848.56591796875 63.0642204284668 2772.309326171875 66.34912109375 2716.407958984375 67.0543441772461 5357.25439453125 68.04959869384766 4958.224609375 69.06997680664062 4613.1328125 70.02882385253906 2967.62646484375 70.06517791748047 6707.91162109375 71.08570098876953 8523.47265625 71.31440734863281 2946.808837890625 74.02364349365234 4209.30810546875 74.06011962890625 4521.09423828125 79.1339340209961 2829.304931640625 81.0699691772461 4110.6943359375 84.04447174072266 67584.109375 84.08087921142578 16128.2578125 85.08403778076172 3505.59130859375 85.101318359375 8866.841796875 87.02632141113281 5219.798828125 87.05535125732422 3362.129150390625 88.03938293457031 45578.3515625 91.15501403808594 2858.1201171875 95.08565521240234 11392.34375 99.332763671875 2849.142333984375 100.39942932128906 2540.467041015625 102.05508422851562 38789.48046875 102.39420318603516 3383.468017578125 103.32147979736328 2728.87890625 104.052978515625 55976.30078125 105.070068359375 5571.0126953125 109.10124969482422 5223.06103515625 113.07112884521484 19677.794921875 117.44044494628906 3008.835693359375 118.68920135498047 2789.80810546875 129.1023406982422 6282.75537109375 130.05006408691406 15366.748046875 133.03196716308594 35267.4609375 138.0845184326172 2587.6259765625 140.23777770996094 2922.948486328125 140.97381591796875 2692.855712890625 147.07681274414062 4443.95068359375 147.0806121826172 6059.859375 147.31455993652344 3401.43115234375 148.06060791015625 36057.42578125 150.05850219726562 161758.078125 159.07659912109375 6889.466796875 162.52157592773438 2731.38623046875 178.76268005371094 3442.41845703125 207.0801239013672 9588.619140625 227.57920837402344 3492.569580078125 235.26905822753906 3064.7841796875 256.0849304199219 3116.44677734375 296.25860595703125 18837.734375 354.2647399902344 3797.35205078125 354.2826232910156 3497.273681640625 368.27960205078125 4469.0205078125 397.306396484375 3373.1279296875 445.30926513671875 6401.38427734375 451.7552185058594 2771.34716796875 454.2325134277344 2970.6240234375 457.493408203125 3085.317138671875 475.5367736816406 3197.005859375 501.38372802734375 10164.701171875 527.435546875 3034.71630859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIO PEPMASS=517.400099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIO SCANS=3746 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-3901000000-88adff38334c31c1558e MS2_EXPLAINED_INTENSITY=0.9671 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04958724975586 7732.58544921875 56.4012451171875 7198.853515625 57.06997299194336 34241.67578125 62.0887565612793 8419.416015625 67.05429077148438 16153.125 69.06993103027344 196218.75 71.08557891845703 33871.4453125 72.13233184814453 7969.89990234375 76.02171325683594 8386.5537109375 77.03878784179688 10059.6416015625 78.01738739013672 12834.7529296875 79.41799926757812 7178.2607421875 80.08604431152344 7061.79833984375 81.06993103027344 22649.58984375 84.533203125 7392.70654296875 85.10121154785156 12755.140625 86.09647369384766 1803064.375 90.73035430908203 8523.0 91.05426788330078 32298.77734375 93.0699462890625 89780.2109375 95.0491943359375 14120.4072265625 95.08557891845703 17861.50390625 99.05747985839844 7984.03076171875 102.48994445800781 7883.26220703125 103.05433654785156 291281.4375 107.04926300048828 11177.18359375 119.07290649414062 9166.3642578125 120.07360076904297 10278.7236328125 120.07479858398438 7638.1845703125 120.08079528808594 4909650.0 120.08638000488281 23223.1953125 120.08819580078125 8125.9833984375 120.08932495117188 9326.6552734375 121.0841293334961 22148.5859375 132.0303192138672 8266.7939453125 132.09918212890625 10758.3662109375 132.1020965576172 179143.421875 138.07498168945312 8899.3671875 159.27488708496094 8852.1533203125 166.08633422851562 132871.765625 178.52606201171875 7360.9326171875 193.34446716308594 7022.25341796875 194.20179748535156 7569.65234375 196.5311279296875 7050.2880859375 201.66143798828125 7087.52490234375 233.1643829345703 16207.9091796875 243.8900909423828 8074.96923828125 253.46051025390625 9234.8046875 276.6915283203125 6703.57275390625 279.1701354980469 30794.06640625 279.50628662109375 8092.78076171875 280.2589111328125 7924.35107421875 324.326416015625 220834.34375 337.1723327636719 9159.861328125 342.94219970703125 9962.5341796875 352.3211669921875 125313.28125 358.3106384277344 341225.75 366.9450988769531 7892.30224609375 386.3056335449219 252230.390625 400.1548156738281 7319.76416015625 447.8149108886719 8097.0478515625 456.7273864746094 7417.927734375 464.0852966308594 7901.400390625 466.9591979980469 8899.833984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIP PEPMASS=517.400068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIP SCANS=3696 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-0079-9502000000-bcfb530a2ac7c44ef39d MS2_EXPLAINED_INTENSITY=0.9717 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06999588012695 14163.9609375 62.53932189941406 6554.953125 66.10242462158203 6740.7080078125 67.30915832519531 7200.39599609375 69.06989288330078 18097.904296875 71.08555603027344 19204.548828125 81.24275207519531 6930.7783203125 81.73570251464844 6706.4951171875 83.438720703125 6771.3203125 86.09646606445312 2565586.5 86.09980773925781 12140.0791015625 86.10082244873047 7300.09423828125 88.6871109008789 6319.25390625 90.97689819335938 6528.828125 91.05439758300781 7485.48046875 93.06997680664062 22556.529296875 94.70111846923828 6973.0693359375 95.08560943603516 7742.99951171875 103.05436706542969 58970.90234375 103.86796569824219 7303.00927734375 107.04924774169922 11763.076171875 107.94279479980469 5324.4951171875 120.08096313476562 1268561.5 132.10218811035156 36389.0 135.9105682373047 6568.49267578125 156.0577392578125 6550.65185546875 166.08641052246094 353992.53125 168.03704833984375 7859.337890625 193.87631225585938 7548.70703125 215.71604919433594 6738.57177734375 233.16554260253906 6820.455078125 262.0161437988281 6678.67236328125 279.1707763671875 16663.533203125 324.32647705078125 354235.40625 352.3213806152344 297355.15625 358.3106689453125 45910.953125 386.3063659667969 28348.78515625 386.4852294921875 6399.72412109375 449.1435241699219 7487.97509765625 523.2891845703125 7393.17919921875 540.5408325195312 7317.00146484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIQ PEPMASS=467.384335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIQ SCANS=3322 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9002000000-0149ceaa8bccc73f319d MS2_EXPLAINED_INTENSITY=0.9327 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.86575698852539 3827.992431640625 51.56650924682617 4987.943359375 51.61389923095703 3899.5224609375 51.91934585571289 4854.40283203125 52.61845397949219 3958.014892578125 52.807430267333984 4644.38671875 52.890079498291016 3883.849609375 53.39276885986328 4042.961669921875 57.0699348449707 17765.6796875 58.889366149902344 4323.17919921875 67.39836883544922 4545.92919921875 68.04956817626953 11062.263671875 69.34242248535156 4418.771484375 70.06214904785156 4713.38720703125 70.06514739990234 2287688.5 70.06776428222656 13943.7958984375 70.06877899169922 6672.0419921875 71.06855773925781 6655.6142578125 71.08555603027344 17454.201171875 71.79072570800781 4207.1787109375 75.59318542480469 4759.8125 76.4606704711914 4042.258056640625 78.3398666381836 4514.7392578125 80.9795913696289 4455.41357421875 81.06998443603516 4390.3740234375 85.1011962890625 5162.89599609375 85.32511901855469 4015.263427734375 85.99376678466797 4576.0498046875 86.79174041748047 4595.54931640625 89.0598373413086 6151.8662109375 94.16863250732422 3885.752685546875 95.59644317626953 3808.19287109375 95.7398681640625 4343.376953125 98.47832489013672 4193.453125 98.6772689819336 4546.140625 99.45201873779297 4308.67138671875 103.55298614501953 4786.529296875 109.43339538574219 5145.6396484375 111.11634063720703 4073.280517578125 112.84303283691406 4314.52490234375 115.60835266113281 4759.35302734375 127.1221923828125 4901.564453125 128.26504516601562 4524.708984375 139.66207885742188 4130.716796875 141.39822387695312 4007.899169921875 143.1829071044922 4502.56201171875 170.19541931152344 3934.69091796875 183.14944458007812 4827.7861328125 184.39955139160156 4572.33740234375 198.9458465576172 4338.39306640625 206.9016571044922 4400.283203125 217.0145263671875 4840.34130859375 229.15504455566406 37122.90625 260.1990051269531 4336.23828125 293.8192443847656 4858.123046875 308.2950439453125 384665.8125 308.4339294433594 5136.7744140625 336.27093505859375 5488.82275390625 336.28997802734375 330441.34375 407.8146667480469 4139.25 418.9800109863281 4190.90185546875 419.17510986328125 4766.02880859375 441.4425048828125 5056.1123046875 466.4575500488281 4823.28466796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIR PEPMASS=467.38443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIR SCANS=3371 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9002000000-e170cdea1716d9b7f736 MS2_EXPLAINED_INTENSITY=0.9704 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.981903076171875 3629.313720703125 57.069923400878906 12484.6318359375 57.43904113769531 3545.01025390625 59.660255432128906 3973.56396484375 59.910762786865234 3733.847412109375 63.916282653808594 3573.16015625 68.0495376586914 9729.9228515625 70.04935455322266 4441.32373046875 70.06230163574219 5237.8525390625 70.06270599365234 4353.1904296875 70.06512451171875 2221303.5 70.06793975830078 8532.0869140625 70.0802001953125 3689.03369140625 71.0855484008789 15557.865234375 72.78534698486328 4013.92919921875 76.63914489746094 3318.65771484375 89.05970764160156 5449.41650390625 95.08560180664062 5019.1708984375 102.42086791992188 3617.559326171875 120.34877014160156 3742.7041015625 129.483154296875 3379.44921875 145.3818817138672 3778.33447265625 150.6043701171875 3475.716552734375 160.06700134277344 4099.220703125 183.14938354492188 5925.162109375 188.1067657470703 3629.48388671875 229.15489196777344 47887.59765625 254.66351318359375 4424.65087890625 308.2950744628906 379731.21875 308.30731201171875 5894.50732421875 328.5009460449219 3952.83837890625 336.2900085449219 317290.875 467.3846740722656 9871.51171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIS PEPMASS=484.410828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIS SCANS=2166 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-003r-9601200000-bcee488a3e721b40551a MS2_EXPLAINED_INTENSITY=0.8582 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.823612213134766 71257.234375 55.05434036254883 132734.03125 56.049560546875 87922.6484375 57.057472229003906 18947.9375 57.06996154785156 91482.6328125 57.974544525146484 12050.111328125 58.54704666137695 11869.9697265625 59.73904800415039 12311.3779296875 63.44216537475586 15657.53515625 67.05431365966797 76959.1953125 68.79994201660156 15567.8828125 69.06996154785156 46323.60546875 70.06524658203125 35561.0234375 71.08561706542969 30200.84375 72.07901763916016 19588.98828125 72.07926940917969 22235.388671875 72.08085632324219 1321241.5 74.46890258789062 14148.1806640625 81.07000732421875 22166.78125 84.0772933959961 15090.970703125 84.08082580566406 4623605.0 84.08403015136719 21558.21875 85.06491088867188 22812.337890625 85.10122680664062 13729.8232421875 85.76151275634766 13745.1494140625 89.0597915649414 27418.6875 94.06526947021484 18302.68359375 95.08563232421875 37312.5625 100.50852966308594 12774.7119140625 101.10746002197266 101081.140625 101.22212982177734 13773.77734375 103.50933074951172 12495.1279296875 109.10154724121094 15672.5029296875 110.6819839477539 12369.9951171875 111.09186553955078 63178.37890625 111.1972427368164 11510.232421875 111.63111114501953 13412.9306640625 112.07576751708984 69164.171875 117.41697692871094 12888.837890625 118.08641052246094 19528.119140625 121.42510986328125 13217.0625 129.10243225097656 3445321.5 129.10812377929688 12725.068359375 130.08645629882812 332054.1875 147.1129913330078 479369.59375 157.8130645751953 13423.6201171875 183.1496124267578 17958.775390625 229.1552734375 13923.267578125 235.78103637695312 13781.9189453125 246.18170166015625 60572.45703125 247.83670043945312 12664.2255859375 266.4090881347656 12779.994140625 310.3106994628906 30575.728515625 338.3058166503906 31721.8203125 349.322021484375 122569.671875 351.03826904296875 13030.341796875 367.3195495605469 12149.65234375 367.33221435546875 966900.875 385.343017578125 109498.203125 396.983154296875 14699.7109375 459.49786376953125 15949.8779296875 466.4000549316406 61589.34765625 484.3882141113281 24622.01953125 484.4113464355469 1596975.625 505.5614013671875 13066.2333984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIT PEPMASS=457.363774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIT SCANS=2786 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-00di-9102000000-ee557aa3165dc6ca2f7c MS2_EXPLAINED_INTENSITY=0.9545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.36072540283203 3893.169677734375 53.41546630859375 4561.48291015625 55.054290771484375 112183.8046875 56.049537658691406 69245.6328125 57.03361129760742 6498.1923828125 57.05738830566406 10302.4443359375 57.069923400878906 34835.515625 58.065181732177734 8181.48779296875 62.64708709716797 4043.396484375 67.0543212890625 8430.8916015625 69.06995391845703 9041.1943359375 69.48513793945312 4111.89892578125 70.06520080566406 11731.4033203125 71.08554077148438 17136.08984375 71.54142761230469 4374.75537109375 71.98191833496094 4501.38720703125 72.07784271240234 5979.26416015625 72.07820129394531 3900.647705078125 72.080810546875 1211885.375 72.08323669433594 6088.71923828125 73.08405303955078 4493.58154296875 74.06007385253906 598046.8125 75.04407501220703 5898.71630859375 80.03596496582031 4008.906494140625 81.06995391845703 10657.396484375 83.08546447753906 6560.95947265625 84.04446411132812 13428.91796875 85.1012191772461 11208.4609375 86.09646606445312 60781.52734375 86.78719329833984 4287.142578125 93.33901977539062 4388.0283203125 95.08560943603516 14574.259765625 97.1011734008789 8656.224609375 97.28317260742188 4237.94384765625 98.19295501708984 4304.21923828125 102.05500030517578 21823.029296875 109.10106658935547 5148.96044921875 109.89743041992188 4159.54736328125 111.1290283203125 4744.75634765625 112.4987564086914 3832.70654296875 117.48037719726562 3824.1650390625 118.08638000488281 105799.7734375 118.45272064208984 4351.07568359375 120.06562042236328 73909.6328125 130.0499725341797 15861.7255859375 149.2532958984375 4110.15087890625 155.11766052246094 5115.76220703125 157.33363342285156 4220.16796875 169.9246826171875 4241.4951171875 173.12844848632812 7927.26318359375 196.666748046875 4092.650146484375 201.1235809326172 17871.662109375 219.1339569091797 14461.94140625 220.61065673828125 4362.03662109375 294.2792053222656 5700.181640625 296.2585144042969 6059.5703125 310.3106689453125 136173.0 312.2899475097656 120312.6953125 322.2746887207031 7700.77978515625 323.41455078125 3914.628173828125 338.2923583984375 7883.29443359375 338.3055419921875 125787.3515625 340.284912109375 124091.9609375 372.03778076171875 4760.06103515625 423.90057373046875 3975.588134765625 439.35333251953125 69626.5390625 457.3020935058594 16015.341796875 467.0911560058594 4689.2802734375 467.1117248535156 5423.07470703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIU PEPMASS=457.363589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIU SCANS=2886 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-01p9-9101000000-db5ea7e42d5164956047 MS2_EXPLAINED_INTENSITY=0.9794 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.288394927978516 3130.844970703125 55.054298400878906 7067.373046875 56.04951477050781 4858.80419921875 57.06991958618164 36468.390625 60.04444885253906 475378.96875 65.18062591552734 3121.9853515625 67.05426025390625 10722.1650390625 69.0699234008789 65183.59765625 69.89920043945312 2779.780029296875 70.27999877929688 3147.44140625 71.0855712890625 14286.5791015625 72.08082580566406 43790.08984375 74.0600814819336 15477.6123046875 74.94104766845703 2955.632568359375 81.06991577148438 16283.89453125 82.15538024902344 3139.40771484375 83.08550262451172 5649.63134765625 85.10113525390625 3828.9384765625 86.09644317626953 882364.9375 86.099853515625 3801.963623046875 87.05540466308594 8216.2763671875 95.08558654785156 19448.671875 99.05538940429688 3911.212158203125 101.02073669433594 3324.138671875 101.47075653076172 2888.456787109375 106.0498046875 3949.123779296875 109.10116577148438 5187.98291015625 110.09647369384766 3024.509765625 127.12306213378906 5926.03759765625 128.10716247558594 3005.4609375 132.1020050048828 272089.3125 132.28514099121094 3078.87255859375 140.09420776367188 2989.4697265625 144.1981201171875 2840.610107421875 148.33094787597656 3057.51953125 155.11782836914062 10552.7373046875 155.5877685546875 3064.420654296875 173.1285858154297 23378.185546875 201.12344360351562 17053.4296875 208.2167205810547 2740.37548828125 219.1339111328125 27626.86328125 235.96778869628906 2987.50927734375 242.546630859375 2833.397216796875 248.7282257080078 3008.047119140625 280.2634582519531 11016.720703125 298.2742919921875 35857.5625 312.2889099121094 3315.201416015625 324.326171875 63541.96875 326.26922607421875 117611.625 338.3044128417969 3140.333251953125 352.3209533691406 38797.9375 393.3463439941406 5047.5673828125 439.3533630371094 66866.3203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIV PEPMASS=439.35321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIV SCANS=2624 ADDUCT=[M-H2O+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7200900000-c12d1cbf39c64d0fcc64 MS2_EXPLAINED_INTENSITY=0.4768 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.2604866027832 2651.12646484375 55.05429458618164 9633.9736328125 56.049556732177734 14651.095703125 57.03359603881836 4028.13623046875 57.06995391845703 21258.759765625 58.06519317626953 46025.6875 58.9041633605957 2965.522216796875 66.31449890136719 2742.6806640625 66.69451904296875 2659.674560546875 67.0542221069336 3088.016845703125 67.15233612060547 2716.741943359375 67.53862762451172 2966.9990234375 67.55581665039062 2625.961669921875 68.20115661621094 2777.57177734375 69.06993103027344 9242.7802734375 69.14360809326172 3176.0947265625 70.06513977050781 9874.7431640625 71.08558654785156 11627.8701171875 72.08082580566406 35836.4375 81.0699234008789 8583.2734375 83.08549499511719 3558.660888671875 84.04446411132812 6030.04248046875 85.1011962890625 5562.84814453125 85.43915557861328 3202.61767578125 86.09644317626953 4906.607421875 89.05973052978516 6848.740234375 92.63732147216797 2862.515380859375 95.08558654785156 7214.333984375 97.38578033447266 2815.1591796875 98.06010437011719 7644.47509765625 98.09650421142578 32489.732421875 102.22686767578125 3670.584716796875 102.39803314208984 2788.47900390625 105.06990814208984 4092.66748046875 108.08096313476562 6153.10400390625 110.07134246826172 4133.56787109375 110.09658813476562 15136.87890625 112.1123275756836 2717.94775390625 125.23127746582031 2730.149169921875 127.1231460571289 6584.3759765625 128.1854248046875 2984.004638671875 138.0914764404297 8206.998046875 143.1656951904297 3087.32666015625 144.1020050048828 9113.068359375 155.11805725097656 13187.125 156.10189819335938 3767.85791015625 201.1236572265625 4121.49560546875 237.2604217529297 2628.337158203125 252.1959228515625 2712.8935546875 280.2637023925781 4168.89306640625 294.2792663574219 18731.501953125 296.2587890625 4682.7578125 393.34814453125 20192.3125 395.3288879394531 3433.420654296875 425.76898193359375 3081.707275390625 439.2861328125 2845.230224609375 439.3033447265625 6248.87158203125 439.3533935546875 349804.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIW PEPMASS=471.379126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIW SCANS=3031 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0079-9102000000-27ca9b5913dfdee6e4fc MS2_EXPLAINED_INTENSITY=0.9563 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374473571777344 8708.82421875 51.22060012817383 7423.03515625 52.889251708984375 9989.3349609375 54.48468780517578 7346.80712890625 54.80525207519531 7289.21240234375 56.049537658691406 172352.515625 56.2202262878418 7563.5546875 56.618404388427734 7392.83740234375 57.03355407714844 23979.0625 57.05723571777344 7293.986328125 57.069915771484375 78577.5234375 58.06520080566406 15701.5205078125 61.13408279418945 7163.89404296875 67.0543212890625 16784.326171875 69.06996154785156 186546.640625 71.08563232421875 61192.578125 73.75633239746094 8461.1982421875 74.06008911132812 1500066.875 75.04415130615234 16597.1640625 81.06990051269531 26427.19921875 83.08557891845703 10060.8193359375 84.04446411132812 17282.765625 85.07493591308594 7335.951171875 85.1011734008789 23725.99609375 86.09646606445312 1956305.75 89.74685668945312 9234.9609375 95.08557891845703 22613.68359375 97.10128784179688 9743.57421875 98.99397277832031 6928.6728515625 101.07112884521484 8821.44921875 102.05501556396484 22854.03125 109.5424575805664 8414.1591796875 111.32164764404297 7571.14111328125 119.29692840576172 7377.025390625 120.06568908691406 66850.3203125 122.89077758789062 7208.39697265625 123.11681365966797 10181.37109375 124.11194610595703 10084.173828125 130.05010986328125 8753.19140625 132.10205078125 305396.03125 143.71499633789062 7656.68017578125 159.36647033691406 8266.99609375 161.02896118164062 6856.33984375 169.1335906982422 9774.66015625 174.56455993652344 7555.2470703125 176.78408813476562 7650.421875 186.0923309326172 9007.630859375 187.1441650390625 28088.41015625 189.30743408203125 8201.3076171875 215.13914489746094 35255.12109375 226.04405212402344 8324.869140625 233.14971923828125 33404.44140625 239.23727416992188 9405.4482421875 285.7244873046875 7975.83740234375 294.28009033203125 8282.001953125 296.25848388671875 27963.279296875 304.49200439453125 8122.900390625 310.0108642578125 7609.57958984375 312.2781066894531 10988.88671875 312.28997802734375 360825.1875 318.91412353515625 7275.1298828125 322.27447509765625 24687.166015625 324.3263854980469 223069.6875 340.27142333984375 13645.8486328125 340.284912109375 385138.96875 352.321533203125 134612.03125 355.2119140625 9930.6103515625 374.3371276855469 9908.0693359375 395.7458190917969 9246.810546875 453.3689880371094 170182.359375 470.0914611816406 7435.0078125 471.31658935546875 49621.84375 472.7899169921875 8653.0185546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIX PEPMASS=453.368713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIX SCANS=2872 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-7310900000-d275e3e97e0cecd83f0b MS2_EXPLAINED_INTENSITY=0.5043 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37441635131836 14752.681640625 50.860321044921875 2790.81298828125 55.05427932739258 4166.94287109375 55.10557174682617 2704.220458984375 56.049495697021484 21493.171875 57.03355407714844 3792.131591796875 57.0699348449707 30474.6328125 58.06517028808594 46555.890625 67.05429077148438 6785.49365234375 69.06993103027344 18238.642578125 70.065185546875 6338.619140625 71.08555603027344 6299.169921875 72.06826782226562 3671.02294921875 72.35735321044922 2993.790283203125 74.02362060546875 4843.36181640625 75.04408264160156 4984.919921875 77.6905746459961 2644.38720703125 81.06986236572266 5908.63427734375 82.0651626586914 6546.14892578125 83.08551788330078 6824.328125 84.04439544677734 10771.087890625 84.08084106445312 4342.5322265625 86.09645080566406 44484.1640625 88.10285949707031 2740.93603515625 89.05976104736328 4348.42626953125 89.63601684570312 2523.99365234375 92.05843353271484 3640.0869140625 94.5395736694336 3215.5107421875 95.0855941772461 9071.5927734375 96.0809326171875 4869.767578125 97.10082244873047 2406.469482421875 105.66304016113281 2546.461181640625 106.94450378417969 3031.14208984375 109.10134887695312 4800.32568359375 112.07562255859375 4761.8115234375 112.1122055053711 23048.103515625 116.70124053955078 2574.342529296875 119.59893035888672 2554.758056640625 122.09636688232422 4421.15966796875 124.1123046875 16245.353515625 125.61349487304688 2735.815673828125 126.1279525756836 5593.431640625 136.9687042236328 2748.69677734375 141.13873291015625 11717.8037109375 158.11753845214844 14877.88671875 161.19171142578125 2903.658447265625 163.1328582763672 2750.6494140625 169.1336669921875 11001.8984375 177.5799102783203 2954.604248046875 184.98348999023438 3117.406494140625 185.59666442871094 2705.450927734375 205.13006591796875 2838.231201171875 211.41468811035156 2841.618896484375 215.13934326171875 5885.7626953125 266.2841796875 3378.422607421875 277.6143798828125 3719.704833984375 278.284423828125 6667.78125 294.2792053222656 20407.748046875 296.2583312988281 3646.023193359375 300.6536865234375 2833.820556640625 315.8084716796875 3046.4658203125 326.6201171875 3567.929443359375 351.9367980957031 2904.955322265625 407.3631591796875 24114.533203125 453.36895751953125 330064.40625 454.37152099609375 2996.626220703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIY PEPMASS=453.368499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIY SCANS=3141 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9002000000-2df668de042353ff51b8 MS2_EXPLAINED_INTENSITY=0.9458 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.375831604003906 3763.9375 57.06993103027344 14380.32421875 57.18992614746094 3971.799072265625 57.43421936035156 3717.99755859375 62.07908630371094 5064.751953125 66.41289520263672 3994.01318359375 67.05435180664062 5781.8359375 67.21113586425781 3593.8076171875 68.04951477050781 8002.666015625 68.65740203857422 4063.236328125 69.06996154785156 5443.10693359375 69.11885833740234 4115.646484375 70.06275939941406 8167.81298828125 70.06514739990234 1847850.125 70.06745147705078 7119.81787109375 70.06790161132812 4073.160888671875 70.06852722167969 4216.4287109375 70.08062744140625 4306.74658203125 71.06843566894531 5521.0732421875 71.08560180664062 19572.73828125 72.00707244873047 3686.751220703125 73.30299377441406 3892.048095703125 81.57011413574219 4193.66357421875 84.94647979736328 4139.576171875 86.09642791748047 7364.9599609375 86.97598266601562 4045.5078125 89.25131225585938 4623.6884765625 92.31678009033203 4262.43701171875 95.08553314208984 7634.583984375 96.57205200195312 4418.99560546875 97.22135925292969 3934.081298828125 101.15089416503906 4223.40966796875 125.14917755126953 4102.67919921875 132.40660095214844 3922.057861328125 161.99746704101562 3792.724609375 169.13368225097656 7517.41796875 215.13925170898438 38173.38671875 283.9905700683594 4645.4013671875 308.29510498046875 317266.8125 319.6089782714844 4009.5751953125 336.2900085449219 265781.78125 408.5027770996094 3920.75048828125 427.9568176269531 4069.23388671875 453.3687744140625 15284.826171875 474.26446533203125 3755.4892578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWIZ PEPMASS=556.41095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)36-31(25(3)5-2)32(38)35-29(33(39)40)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t25-,29-,31-/m0/s1 INCHIAUX=CBKIYZQDCJASEH-PYISFFCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWIZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWIZ SCANS=3474 ADDUCT=[M+H]+ EXACTMASS=555.40361 FORMULA=C33H53N3O4 SPLASH=splash10-0a4i-1901100000-8de6c1e774d2241b08d8 MS2_EXPLAINED_INTENSITY=0.941 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.05599212646484 2699.441650390625 67.05427551269531 2699.136962890625 71.08549499511719 5783.419921875 72.48124694824219 2785.369140625 73.02841186523438 4817.34375 81.0699462890625 3139.19873046875 82.02460479736328 2623.501708984375 83.08551788330078 4083.332275390625 86.09644317626953 37933.578125 87.04403686523438 7773.3232421875 88.61067199707031 2989.814208984375 89.05974578857422 13252.1572265625 95.08553314208984 4188.40234375 105.06991577148438 17255.380859375 110.07135009765625 6403.08642578125 115.05433654785156 12528.45703125 117.05748748779297 10406.73046875 117.18523406982422 3000.736572265625 118.06525421142578 8908.10546875 130.0652313232422 52857.4765625 132.08087158203125 114827.8984375 132.10186767578125 6189.65234375 133.08609008789062 9316.7109375 142.0651092529297 18293.01171875 144.0808868408203 12690.2001953125 144.767333984375 2987.68408203125 146.0601806640625 13098.3017578125 159.0872344970703 5776.2255859375 159.0917205810547 341582.75 160.0757598876953 11707.7568359375 160.09518432617188 4091.94189453125 169.07620239257812 11284.474609375 170.06011962890625 32845.8671875 172.7150115966797 3218.33740234375 177.11224365234375 4827.39404296875 187.0866241455078 51467.93359375 188.0706787109375 26983.58203125 205.09707641601562 15562.95703125 225.6404571533203 2967.92333984375 236.89453125 3388.537353515625 239.3485870361328 2697.396728515625 254.47412109375 3430.302734375 268.98492431640625 3331.281005859375 301.1552429199219 3606.328125 351.71051025390625 2845.305908203125 357.5299072265625 3280.720703125 358.5736083984375 2888.041748046875 371.2274475097656 2772.515625 379.310791015625 5896.45361328125 380.8276672363281 2831.928466796875 387.8984680175781 3142.47314453125 397.32147216796875 125827.1171875 404.3952331542969 3386.632080078125 407.30548095703125 3453.6240234375 420.7174987792969 3315.73095703125 425.3163757324219 70512.8828125 449.33013916015625 3228.14013671875 468.9189453125 3709.866455078125 497.2840270996094 3467.267333984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ0 PEPMASS=533.394831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ0 SCANS=3016 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-4901000000-b0648e5f1b65840dfec3 MS2_EXPLAINED_INTENSITY=0.973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 22089.361328125 61.1654052734375 5240.43115234375 63.50837326049805 4992.328125 65.03868865966797 11465.0087890625 67.05433654785156 10793.166015625 68.64539337158203 4881.1259765625 69.0700454711914 14923.330078125 71.08557891845703 18969.84765625 74.10301971435547 5505.91455078125 79.6277084350586 4696.244140625 81.06991577148438 5959.7236328125 84.08094024658203 7828.33642578125 85.10115814208984 6854.7041015625 86.09646606445312 706380.5625 89.05986022949219 5460.43798828125 91.05426788330078 621173.0 94.18456268310547 4478.443359375 95.08558654785156 11654.044921875 107.04930114746094 16036.8583984375 108.08089447021484 4774.95556640625 109.06494903564453 13878.69140625 110.07132720947266 5883.92333984375 113.50257110595703 6194.67529296875 115.06871795654297 4681.1318359375 118.06523132324219 33677.41015625 119.04527282714844 6675.11572265625 119.04926300048828 384164.5625 120.0809097290039 6998.46240234375 121.06489562988281 9247.3447265625 123.04427337646484 16100.4921875 123.05062103271484 5050.1181640625 132.10203552246094 101970.578125 136.06906127929688 12670.0869140625 136.0702362060547 10992.2041015625 136.07574462890625 2332765.25 136.0822296142578 6062.63720703125 136.0845489501953 7970.537109375 147.044189453125 5949.857421875 165.05487060546875 19085.44921875 177.1540985107422 5434.82470703125 182.08132934570312 65676.1796875 212.04620361328125 5174.24267578125 246.31655883789062 4891.2470703125 249.15931701660156 7988.607421875 264.5941162109375 5267.69384765625 295.165283203125 18365.15625 305.1787109375 5561.42431640625 324.3262634277344 59925.40234375 328.017822265625 4814.712890625 352.321044921875 64403.15234375 355.5932922363281 5971.8349609375 374.3055725097656 289372.625 397.69671630859375 5416.01318359375 402.3004150390625 115205.3203125 426.96417236328125 4820.83154296875 441.655517578125 5089.419921875 518.7199096679688 4943.4130859375 533.2870483398438 11227.6875 552.6605224609375 5189.97509765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ1 PEPMASS=555.376671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ1 SCANS=3023 ADDUCT=[M+Na]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-0a4i-2000090000-43a04afd0526f44c1ebe MS2_EXPLAINED_INTENSITY=0.1989 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.70872116088867 21149.916015625 61.754695892333984 3251.202880859375 68.12081146240234 2861.96533203125 68.53714752197266 2994.049072265625 68.58010864257812 2741.65478515625 71.08554077148438 6126.83935546875 71.95611572265625 2905.738037109375 73.02842712402344 14439.8486328125 77.84021759033203 3163.048095703125 80.69300079345703 3349.913330078125 81.49939727783203 3385.3349609375 82.81330871582031 2568.781982421875 85.10102844238281 3205.4462890625 87.0440673828125 6294.482421875 89.05976104736328 37769.91796875 90.06318664550781 4493.953125 90.29243469238281 2939.091064453125 93.07833862304688 2646.1171875 104.66020202636719 2656.847412109375 110.00807189941406 3018.241455078125 110.07129669189453 4043.437744140625 113.02616882324219 2853.159912109375 131.85748291015625 2969.68310546875 133.08612060546875 16222.4697265625 155.25518798828125 3518.744384765625 177.1121368408203 6251.05126953125 195.9230194091797 3016.423095703125 204.06341552734375 8203.458984375 204.31068420410156 3219.568359375 250.4723663330078 3203.52392578125 273.535400390625 3300.960693359375 308.70904541015625 2813.687255859375 317.3065490722656 3245.780517578125 352.86895751953125 3013.331298828125 392.3139343261719 4539.57373046875 400.7310791015625 3075.17626953125 442.2923583984375 18685.150390625 444.6835632324219 3004.62646484375 456.6615905761719 2780.635498046875 465.30169677734375 3903.92529296875 555.3770141601562 459287.03125 556.380615234375 4626.72119140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ2 PEPMASS=469.400271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ2 SCANS=3611 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-0079-9001000000-f55bbe6a71d559dccd4a MS2_EXPLAINED_INTENSITY=0.9711 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 92075.59375 56.68235778808594 5973.78466796875 57.05743408203125 8872.4130859375 57.069969177246094 49705.40234375 57.472930908203125 6008.96435546875 69.06996154785156 230821.640625 71.08557891845703 33658.5 72.07909393310547 10673.1162109375 72.0808334350586 1142252.875 73.08423614501953 7370.97216796875 77.69145202636719 6209.50146484375 79.8960189819336 6840.44384765625 81.30685424804688 5796.10302734375 82.4574966430664 5876.34228515625 83.54225158691406 6921.4443359375 85.10124969482422 18974.599609375 85.60494995117188 5979.3173828125 86.09291076660156 8924.7578125 86.09646606445312 2346057.5 87.04425048828125 6487.13525390625 89.0597915649414 28351.111328125 95.08562469482422 7444.5078125 103.38674926757812 7358.1787109375 105.0699234008789 43232.66796875 106.07331848144531 7843.626953125 108.98233032226562 8321.6611328125 111.7860107421875 6023.98974609375 118.08397674560547 10342.5009765625 118.08642578125 81529.125 122.49401092529297 6129.05126953125 132.10208129882812 38193.62109375 133.0860595703125 17210.26171875 165.06993103027344 6341.80029296875 199.69735717773438 6186.97119140625 241.64657592773438 6334.7763671875 259.9846496582031 7087.27001953125 260.3803405761719 6334.27783203125 275.3692321777344 6967.59228515625 310.3107604980469 101899.4296875 324.3265075683594 369941.53125 338.3056335449219 83981.90625 352.3213806152344 203299.515625 403.7430114746094 6349.046875 430.3583984375 6498.90478515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ3 PEPMASS=469.399878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ3 SCANS=3661 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00di-9002000000-3b34a5ee24dcd0f6f263 MS2_EXPLAINED_INTENSITY=0.9598 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.261600494384766 9565.1083984375 52.24007034301758 10327.9697265625 53.038673400878906 9251.8173828125 54.59755325317383 10690.9462890625 55.05430221557617 410689.4375 57.057350158691406 18607.298828125 57.069984436035156 53238.7421875 59.15562438964844 10271.31640625 67.05430603027344 11588.6513671875 69.06998443603516 72430.3359375 71.08556365966797 44161.0625 72.07806396484375 12356.82421875 72.08080291748047 4283331.5 72.08324432373047 15981.7646484375 72.08372497558594 14567.38671875 75.35645294189453 10821.62109375 75.62841796875 12273.1171875 85.1011962890625 14280.9775390625 85.63322448730469 10271.9248046875 86.09466552734375 16726.517578125 86.09648895263672 1141970.625 89.05976867675781 37029.609375 95.08556365966797 25943.107421875 96.08071899414062 14336.1640625 102.30894470214844 10087.404296875 105.06986999511719 39645.6953125 110.91268157958984 9726.6767578125 116.42060852050781 9466.2958984375 118.08634185791016 25063.84765625 121.7324447631836 10070.1396484375 131.2916259765625 9449.201171875 132.10206604003906 261000.390625 137.34591674804688 10841.0478515625 142.9336395263672 9938.50390625 146.38404846191406 11667.13671875 166.57130432128906 10360.5693359375 166.6831817626953 9471.1123046875 185.16477966308594 15412.8017578125 190.0325164794922 9086.3095703125 207.15577697753906 10344.80078125 207.6110076904297 9428.8017578125 231.1708221435547 18350.90625 243.8637237548828 9567.1025390625 296.9609069824219 10219.0166015625 310.310791015625 704651.0 324.3264465332031 155264.8125 338.29229736328125 20019.876953125 338.3056640625 596065.5625 352.32147216796875 65022.49609375 363.08575439453125 9481.55859375 374.29693603515625 9605.9873046875 382.9443359375 9955.751953125 396.8785705566406 13273.279296875 397.3347473144531 10340.3896484375 468.7185363769531 10355.533203125 488.3119812011719 10628.8896484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ4 PEPMASS=486.426506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ4 SCANS=3208 ADDUCT=[M+NH3+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-01p9-9207100000-34702984ab7a63a21d47 MS2_EXPLAINED_INTENSITY=0.875 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.58755111694336 2834.4921875 55.05430221557617 4511.54736328125 55.951683044433594 2907.633544921875 56.67432403564453 2919.6240234375 62.981815338134766 3225.5478515625 64.30905151367188 3396.19384765625 69.06993865966797 15832.921875 69.92198944091797 2792.699951171875 70.06523895263672 2667.21728515625 72.08082580566406 16022.857421875 72.80547332763672 2680.069091796875 72.93247985839844 3062.547119140625 85.10133361816406 3391.0302734375 86.09647369384766 275969.09375 87.69708251953125 2950.120361328125 98.2634048461914 2699.29248046875 110.05548095703125 3877.621826171875 116.24217987060547 2824.101318359375 117.35737609863281 2944.575927734375 132.10208129882812 81105.3125 150.05853271484375 4219.7919921875 150.68368530273438 3018.988525390625 198.81016540527344 2919.29638671875 203.1392364501953 6177.333984375 221.13616943359375 3381.011474609375 240.04994201660156 2855.261474609375 242.74713134765625 3140.83935546875 263.2121887207031 2784.001220703125 282.2795715332031 9319.435546875 310.2742919921875 138556.6875 317.775146484375 3151.652587890625 324.3263244628906 52339.2109375 342.2143859863281 3450.810546875 344.6225280761719 3193.779296875 352.3211975097656 95884.8515625 381.73834228515625 3173.1689453125 402.4867858886719 2983.345703125 441.3686218261719 7328.3583984375 445.4862365722656 2823.694580078125 486.3357238769531 25954.16015625 494.0515441894531 2991.385986328125 506.8053894042969 3108.830322265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ5 PEPMASS=513.437561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(33)31-24(19-15-17-22-29)27(34)32-25(28(35)36)20-16-18-23-30/h24-25H,2-23,29-30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 INCHIAUX=PXQUMMXGPFUACB-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ5 SCANS=1464 ADDUCT=[M+H]+ EXACTMASS=512.43016 FORMULA=C28H56N4O4 SPLASH=splash10-001i-9801020000-fcdfb618a8a550963712 MS2_EXPLAINED_INTENSITY=0.8549 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.58415603637695 3563.494384765625 55.92718505859375 3503.72998046875 56.049564361572266 32774.26171875 57.04475402832031 23409.5390625 57.04881286621094 5160.708984375 57.06997299194336 19587.44921875 62.76913070678711 3277.252197265625 67.05430603027344 20838.09765625 67.4526138305664 3085.138916015625 69.06996154785156 17461.078125 69.78105163574219 2945.443115234375 70.06522369384766 8999.060546875 71.08560943603516 10868.5859375 73.31179809570312 3189.087890625 81.0698471069336 7263.4765625 82.0653076171875 5283.625 83.06046295166016 55397.3046875 84.04444885253906 335574.1875 84.080810546875 1348197.25 84.08392333984375 4323.28076171875 84.08513641357422 3008.398193359375 85.02845764160156 7317.10302734375 85.06485748291016 6750.33056640625 85.084228515625 7892.45703125 85.1012954711914 4651.40673828125 88.07581329345703 6189.326171875 89.05973052978516 15280.5791015625 91.7995834350586 3079.988525390625 94.06512451171875 4355.6279296875 95.0492172241211 3447.5537109375 95.08557891845703 12891.6357421875 101.07103729248047 37588.484375 101.10747528076172 26953.74609375 102.05509185791016 13899.14453125 102.09146118164062 3635.277099609375 102.9238510131836 3311.029541015625 105.06996154785156 33231.92578125 111.09181213378906 24672.576171875 111.33995056152344 3649.812255859375 112.07585144042969 25063.126953125 113.1758041381836 3688.253173828125 121.06497192382812 6057.46533203125 129.0660400390625 12610.5234375 129.1024169921875 889048.9375 129.1077117919922 6198.3037109375 129.10836791992188 3321.03173828125 130.050048828125 220263.453125 130.08639526367188 40770.21875 130.1057891845703 3718.23583984375 133.08616638183594 7681.583984375 147.07659912109375 346356.09375 147.11297607421875 102866.25 151.75064086914062 3660.145751953125 164.69593811035156 3239.71142578125 168.0946807861328 3610.145751953125 177.1024932861328 7546.716796875 177.11151123046875 3792.98828125 222.12388610839844 3508.93017578125 227.38702392578125 4657.248046875 239.15008544921875 4082.023681640625 256.2638244628906 46151.84765625 256.271728515625 5095.9765625 257.1613464355469 7414.62109375 258.1455078125 4391.06396484375 275.16259765625 3627.1484375 275.17144775390625 14690.9326171875 280.21685791015625 3261.37939453125 291.0617980957031 3333.398681640625 349.32159423828125 36809.6640625 367.2956848144531 42397.47265625 367.3322448730469 337964.65625 367.34765625 5073.33935546875 368.3362121582031 5738.263671875 385.3432312011719 9307.6572265625 462.27935791015625 3403.37841796875 470.12481689453125 4281.576171875 477.3809509277344 4948.06103515625 478.364501953125 5776.60986328125 495.3906555175781 19586.953125 495.4270935058594 4228.4765625 496.3748474121094 28156.736328125 499.61590576171875 3197.461181640625 513.4014892578125 493215.9375 513.4371337890625 111456.078125 514.4039916992188 8841.939453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ6 PEPMASS=516.382385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(18-16-17-21-28)26(32)30-24(27(33)34)20-22-35-2/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YZBGGZIWPUCQGH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ6 SCANS=2098 ADDUCT=[M+H]+ EXACTMASS=515.37568 FORMULA=C27H53N3O4S SPLASH=splash10-00o0-9702010000-801ef7c9e52e05d37dec MS2_EXPLAINED_INTENSITY=0.8728 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951095581055 24898.76171875 56.53258514404297 3183.451171875 56.89179992675781 3415.956787109375 57.06991195678711 12265.34765625 57.37607955932617 7504.8203125 57.9707145690918 3472.943359375 61.0107536315918 4875.53125 65.54522705078125 2753.6845703125 67.0543212890625 7515.51416015625 69.0699234008789 11853.3408203125 69.20040130615234 3293.52978515625 70.06521606445312 13223.9677734375 71.08561706542969 7194.60693359375 73.26737976074219 2910.978759765625 74.06008911132812 4654.6591796875 76.02156066894531 3758.142578125 81.06990051269531 4270.3515625 84.04444885253906 12357.2392578125 84.080810546875 744911.1875 85.06473541259766 3353.80810546875 85.10122680664062 3455.721923828125 86.98391723632812 3051.091552734375 89.0597152709961 6426.5185546875 91.0543212890625 3967.219482421875 95.08573150634766 6359.08056640625 98.6822509765625 2691.055908203125 101.10736083984375 13125.068359375 102.05500793457031 4402.03076171875 103.03889465332031 4522.3076171875 104.05292510986328 10387.96875 109.939208984375 2631.41943359375 111.09172058105469 11252.3447265625 112.07572174072266 12741.607421875 115.08654022216797 2718.51904296875 121.2133560180664 2875.34326171875 126.03412628173828 2947.032958984375 129.10240173339844 635316.9375 130.08651733398438 5247.53759765625 133.03196716308594 10052.96875 136.94140625 3646.0302734375 146.1934051513672 3357.41357421875 147.11289978027344 6204.91455078125 150.05845642089844 24164.99609375 170.77308654785156 3480.10009765625 192.31529235839844 3586.48193359375 193.69532775878906 3054.208251953125 196.29098510742188 3066.28564453125 197.6874237060547 2778.642578125 206.27976989746094 3373.058349609375 216.1361846923828 2796.145263671875 227.30245971679688 2916.2734375 242.5201416015625 3665.369873046875 244.07623291015625 2990.1552734375 244.80136108398438 2962.53125 255.271728515625 3502.88427734375 258.1040954589844 3138.4033203125 261.1263732910156 3559.602294921875 278.15350341796875 11527.0791015625 311.27789306640625 5875.810546875 314.3631591796875 3014.990234375 349.32171630859375 42969.0546875 367.2975158691406 2869.687744140625 367.3321838378906 221018.40625 374.7381896972656 3337.93408203125 384.341796875 3633.5615234375 385.3419189453125 10701.1240234375 422.3736572265625 5795.90966796875 473.1277160644531 3309.10595703125 480.36151123046875 3165.03662109375 498.3726501464844 9128.32421875 499.3576354980469 5864.642578125 516.3576049804688 30924.61328125 516.3826293945312 160188.53125 516.4080810546875 6790.435546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ7 PEPMASS=532.410882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(35)33-27(22-18-19-24-32)30(36)34-28(31(37)38)25-26-20-15-14-16-21-26/h14-16,20-21,27-28H,2-13,17-19,22-25,32H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=XJQBSVCGPMYOKP-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ7 SCANS=2352 ADDUCT=[M+H]+ EXACTMASS=531.40361 FORMULA=C31H53N3O4 SPLASH=splash10-003r-6902020000-0018fd317ff736bacbc4 MS2_EXPLAINED_INTENSITY=0.8618 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 46567.375 59.15694046020508 73010.578125 67.05431365966797 46756.65625 69.06995391845703 22506.845703125 70.06521606445312 26493.3984375 71.08555603027344 28966.982421875 77.81499481201172 14093.8486328125 79.05430603027344 16756.171875 81.06990814208984 29925.783203125 82.06513214111328 11807.916015625 84.07733917236328 15426.1953125 84.080810546875 4011719.0 84.08397674560547 14848.734375 85.06488037109375 16674.642578125 91.0543212890625 22885.916015625 92.4509048461914 13132.837890625 93.0699462890625 48604.87109375 95.04930114746094 13874.103515625 101.10750579833984 77801.15625 103.05436706542969 146273.046875 111.09183502197266 61460.09375 112.07585906982422 58751.328125 120.08094787597656 1778620.375 125.39370727539062 12387.390625 129.10240173339844 2928792.0 130.08641052246094 328948.28125 130.10589599609375 13117.5390625 144.42758178710938 12290.7958984375 147.11294555664062 562995.9375 147.11671447753906 22932.677734375 158.86740112304688 12128.1875 166.08628845214844 30294.681640625 196.3040313720703 10758.5810546875 222.05575561523438 12928.2685546875 238.25350952148438 16843.328125 275.4988708496094 14230.25 292.8022766113281 12755.9814453125 294.1812438964844 56161.859375 322.31097412109375 22355.66796875 349.32159423828125 133741.375 354.5126037597656 13120.5517578125 358.3108215332031 37384.34765625 367.3322448730469 1012584.25 368.3359375 21770.794921875 385.3425598144531 95225.7421875 386.3057861328125 27191.580078125 473.10626220703125 12955.5380859375 494.2730407714844 11654.75 514.3997802734375 71530.09375 515.3826293945312 13457.953125 532.4112548828125 1588136.375 533.415771484375 33108.83203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ8 PEPMASS=482.39502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(31)29-23(18-15-16-21-28)26(32)30-22-17-19-24(30)27(33)34/h23-24H,2-22,28H2,1H3,(H,29,31)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=RVXAAAYIHBSVQL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ8 SCANS=1952 ADDUCT=[M+H]+ EXACTMASS=481.38796 FORMULA=C27H51N3O4 SPLASH=splash10-00e9-9100400000-fd51460fc3360627e046 MS2_EXPLAINED_INTENSITY=0.6772 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.47017288208008 2608.176025390625 53.25006866455078 3758.19873046875 53.599613189697266 33374.71875 54.25018310546875 3199.559814453125 54.44076919555664 2970.03515625 55.05429458618164 6114.93994140625 55.937896728515625 4364.31689453125 57.035221099853516 2741.927978515625 57.0699462890625 102119.4375 58.77360916137695 2963.989501953125 58.7906379699707 3014.037109375 58.908668518066406 3056.726318359375 59.04917907714844 3509.065673828125 59.89213943481445 3302.975341796875 60.21346664428711 3367.33349609375 66.96392822265625 2877.368896484375 67.05425262451172 4010.0869140625 68.04954528808594 4905.03857421875 69.06999206542969 14301.0224609375 70.06243896484375 3222.777099609375 70.0628662109375 4514.73828125 70.06515502929688 1079770.875 70.0675048828125 4332.96240234375 70.0678482055664 3271.361572265625 71.08377838134766 3075.11767578125 71.08558654785156 91826.0625 71.24095153808594 3610.464111328125 72.17356872558594 3521.022216796875 73.0648422241211 4913.2197265625 74.98255157470703 2656.56298828125 77.69055938720703 2893.915771484375 78.8210678100586 3078.171875 83.06039428710938 5481.57080078125 83.08560943603516 6882.14892578125 84.08081817626953 129855.3828125 85.10121154785156 58872.03125 87.04409790039062 3884.268798828125 87.3159408569336 2860.61865234375 87.59849548339844 2902.237548828125 89.05976104736328 124397.515625 93.04470825195312 3487.194580078125 95.06034851074219 2945.01513671875 95.08558654785156 6546.607421875 97.10125732421875 5345.5302734375 101.10741424560547 11871.65234375 107.59909057617188 3307.43798828125 110.07141876220703 31709.38671875 111.07474517822266 4602.6689453125 111.11701965332031 5326.01171875 113.13263702392578 7084.5126953125 117.09127044677734 3649.70556640625 125.13262939453125 4440.12841796875 127.7027816772461 3187.63720703125 129.10243225097656 20819.5234375 130.08648681640625 23942.365234375 131.47047424316406 3069.416748046875 133.08607482910156 91765.9453125 133.7657470703125 2996.667236328125 140.5671844482422 3114.387451171875 142.0157470703125 3357.579345703125 142.0193634033203 2950.904296875 147.11289978027344 10403.7724609375 155.74154663085938 3490.449951171875 177.1122283935547 31960.66015625 185.8467254638672 3192.60400390625 190.9092559814453 3734.102783203125 195.12257385253906 5605.68408203125 219.20025634765625 3169.911865234375 221.13821411132812 5445.64208984375 226.15504455566406 3858.973388671875 227.2972412109375 3602.7841796875 239.1490936279297 6710.52392578125 244.1658172607422 9172.451171875 255.7039031982422 3120.967529296875 271.263427734375 5626.24755859375 283.17547607421875 67476.6328125 292.09698486328125 3129.076416015625 308.2949523925781 84041.4140625 315.2888488769531 6551.23095703125 336.2899169921875 59486.9296875 342.021240234375 3678.262939453125 351.10693359375 3514.375732421875 353.2797546386719 3630.83642578125 371.5434875488281 3121.70166015625 373.57244873046875 3121.814208984375 374.27276611328125 2906.11865234375 395.6929626464844 3590.9423828125 437.30120849609375 3374.637451171875 464.33148193359375 5171.3349609375 464.38494873046875 4027.325927734375 465.37884521484375 91182.8046875 482.3484802246094 6163.3876953125 482.3954772949219 761704.0 483.3988342285156 6500.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJ9 PEPMASS=472.374695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)27-21(17-15-16-19-26)24(31)28-22(20-29)25(32)33/h21-22,29H,2-20,26H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=DIBAVINHFKJQDG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJ9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJ9 SCANS=1627 ADDUCT=[M+H]+ EXACTMASS=471.36722 FORMULA=C25H49N3O5 SPLASH=splash10-003r-9601300000-aabb2c290b610341fa6b MS2_EXPLAINED_INTENSITY=0.8432 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.831363677978516 2918.906494140625 52.48623275756836 18036.751953125 55.05434036254883 6503.2802734375 56.04953384399414 22390.33984375 57.06996154785156 23382.720703125 58.68694305419922 3619.194580078125 60.04447937011719 102461.3125 60.51629638671875 3516.290283203125 63.061859130859375 2728.217529296875 63.860748291015625 2720.7744140625 65.99555969238281 3059.8037109375 67.05435943603516 19141.115234375 68.77056884765625 2833.90185546875 69.06999206542969 15893.1181640625 70.06522369384766 20309.921875 71.08561706542969 16020.1484375 75.76185607910156 3034.08154296875 81.06993103027344 8053.861328125 82.06523895263672 4698.23681640625 82.49884033203125 2907.251220703125 83.08568572998047 5002.15966796875 84.0774917602539 3458.00048828125 84.07799530029297 5114.56396484375 84.0808334350586 1122935.25 85.06490325927734 8483.408203125 85.08418273925781 4409.673828125 85.10128021240234 5983.08203125 95.0857162475586 14030.6201171875 101.10745239257812 22316.642578125 108.36844635009766 2701.190673828125 109.1014633178711 3519.92236328125 110.09644317626953 2815.73876953125 111.09180450439453 10474.140625 112.07581329345703 14743.1630859375 112.08720397949219 3557.93310546875 112.22216796875 3100.752197265625 115.08692932128906 3302.355712890625 116.71138000488281 3157.832763671875 122.55058288574219 3001.753173828125 125.5488052368164 3007.889892578125 126.35289001464844 2868.939208984375 129.0961456298828 3952.82421875 129.10244750976562 791248.5 130.0864715576172 76412.1796875 137.32473754882812 3060.205810546875 147.11300659179688 85137.1640625 160.3916473388672 3083.556884765625 198.1238250732422 4000.88330078125 199.1080322265625 9966.7900390625 200.44142150878906 3221.257568359375 216.1346435546875 9899.9736328125 234.14523315429688 24211.177734375 274.4147644042969 3055.765869140625 322.3111267089844 6017.68505859375 341.061767578125 2743.243896484375 349.3218078613281 34186.2421875 367.3323974609375 190599.8125 385.34326171875 12689.8486328125 436.3546142578125 8954.4365234375 454.364501953125 60890.23046875 454.91473388671875 3459.30908203125 455.3499450683594 4867.74169921875 472.37506103515625 417053.125 498.3087463378906 3300.5048828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJA PEPMASS=486.390056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(31)28-22(18-16-17-20-27)25(32)29-24(21(2)30)26(33)34/h21-22,24,30H,3-20,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m1/s1 INCHIAUX=FGSPQNZCLMWQAS-GPXNEJASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJA SCANS=1756 ADDUCT=[M+H]+ EXACTMASS=485.38287 FORMULA=C26H51N3O5 SPLASH=splash10-003r-9702200000-992fe80ff43f92cd5f2e MS2_EXPLAINED_INTENSITY=0.8773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.04228591918945 8002.83642578125 54.04349136352539 22847.583984375 55.05427932739258 8779.5078125 56.049522399902344 64978.20703125 56.575923919677734 4589.6533203125 57.06992721557617 32604.744140625 58.55173110961914 4721.47314453125 67.05424499511719 28859.708984375 69.06989288330078 25931.541015625 70.02877044677734 5855.02197265625 70.06510925292969 14235.1669921875 71.08556365966797 14904.7998046875 74.02364349365234 7375.51806640625 74.0600814819336 151748.25 74.06748962402344 5012.89697265625 74.10541534423828 5031.181640625 74.96272277832031 5494.05419921875 81.06987762451172 6157.71435546875 83.26937103271484 4608.09765625 84.04435729980469 18153.794921875 84.07779693603516 6087.3935546875 84.08077239990234 1891333.125 84.08395385742188 7313.61865234375 85.06480407714844 10061.1337890625 85.1012954711914 9764.9140625 87.05536651611328 14969.6875 87.56803131103516 4485.12353515625 88.03931427001953 19807.087890625 89.43988037109375 4953.853515625 95.08560943603516 21327.828125 97.0016098022461 5413.4462890625 97.10114288330078 9627.49609375 101.10740661621094 42394.2734375 102.05508422851562 9560.94140625 102.09152221679688 6351.29736328125 106.9173583984375 5107.64501953125 109.10128021240234 10374.4228515625 110.8619613647461 5123.43212890625 111.09187316894531 30521.61328125 111.34550476074219 5004.2646484375 111.85053253173828 5124.49072265625 112.07573699951172 25691.4765625 120.0656509399414 9829.3662109375 121.15291595458984 4920.345703125 126.99186706542969 4970.61767578125 129.10235595703125 1506973.125 129.1077423095703 7798.43994140625 129.10848999023438 5490.1748046875 130.05001831054688 13428.150390625 130.08642578125 79463.1171875 133.06085205078125 20676.642578125 147.11288452148438 103794.9375 151.08656311035156 6753.138671875 168.2081298828125 5083.13818359375 198.70635986328125 6295.83349609375 213.12338256835938 10726.8642578125 230.15016174316406 9163.736328125 239.2367706298828 5889.53955078125 248.16061401367188 20821.859375 256.26361083984375 9172.7333984375 285.83721923828125 4409.6396484375 312.28961181640625 9266.4697265625 340.28533935546875 23014.302734375 348.81048583984375 4885.86865234375 349.32171630859375 70003.125 353.2808532714844 6023.43115234375 367.3321228027344 511204.28125 377.51025390625 5001.720703125 385.3428955078125 32150.12890625 388.6031799316406 4876.04638671875 399.96624755859375 5415.91064453125 401.2139587402344 5362.240234375 419.10101318359375 5090.28369140625 450.3695373535156 8384.9169921875 451.35345458984375 8062.35595703125 467.1265563964844 5501.1962890625 468.37969970703125 181659.75 469.3637390136719 7452.3916015625 486.35791015625 7510.1728515625 486.390380859375 515465.25 486.4148864746094 6037.08203125 487.3958740234375 5133.92626953125 493.3072204589844 5589.7177734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJB PEPMASS=571.42157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)36-29(21-17-18-23-34)32(39)37-30(33(40)41)24-26-25-35-28-20-16-15-19-27(26)28/h15-16,19-20,25,29-30,35H,2-14,17-18,21-24,34H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FVHLXYNRWSTXJK-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJB SCANS=2124 ADDUCT=[M+H]+ EXACTMASS=570.41451 FORMULA=C33H54N4O4 SPLASH=splash10-003r-5901020000-2ac38460569919b3929f MS2_EXPLAINED_INTENSITY=0.8298 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.49154281616211 9048.75 67.05435180664062 4570.203125 68.22946166992188 2925.54443359375 69.06993103027344 2878.06005859375 70.0651626586914 5735.658203125 71.08562469482422 16988.087890625 74.85755920410156 2882.897705078125 84.08084106445312 468118.40625 85.10126495361328 9738.583984375 87.04419708251953 5935.33837890625 89.05978393554688 31343.345703125 89.53504180908203 3207.8017578125 90.06319427490234 5276.05908203125 97.10145568847656 3425.502685546875 99.79517364501953 3007.7197265625 112.07592010498047 5751.716796875 114.86531829833984 3181.239501953125 115.05448913574219 8939.435546875 117.05740356445312 6531.54931640625 118.06539916992188 12102.2958984375 121.94559478759766 3327.688232421875 129.09988403320312 2441.4853515625 129.10244750976562 285568.03125 130.0653076171875 41484.59375 130.08644104003906 40491.5234375 131.28492736816406 3250.84716796875 132.0809783935547 96501.2265625 133.08621215820312 22717.2578125 134.0894775390625 3134.23193359375 142.06520080566406 18056.85546875 144.08103942871094 5725.56787109375 146.0602569580078 18773.263671875 146.0635528564453 2938.671142578125 147.1129608154297 73349.03125 154.6551055908203 3443.3779296875 156.64805603027344 3150.93798828125 158.0604705810547 3173.199951171875 159.0918426513672 207894.015625 159.90505981445312 2917.840576171875 160.07594299316406 8924.7802734375 162.06820678710938 3190.834716796875 166.73680114746094 2901.3740234375 169.07620239257812 6653.4560546875 169.45956420898438 3203.359619140625 170.06027221679688 20508.60546875 177.1125030517578 5036.83544921875 187.0867462158203 10300.900390625 188.0707244873047 33228.4609375 188.1057891845703 3269.4970703125 195.45755004882812 3545.995361328125 197.98634338378906 3362.14013671875 205.09739685058594 13092.4931640625 217.11805725097656 2930.3505859375 221.68467712402344 3277.775146484375 227.38636779785156 4425.90234375 247.82406616210938 3822.4306640625 283.1760559082031 3941.9052734375 298.1565246582031 4233.60009765625 302.03570556640625 3106.1474609375 307.52093505859375 3030.10888671875 308.7353820800781 3868.310791015625 333.1925964355469 6399.3466796875 349.32171630859375 11592.25 367.3323669433594 89034.7265625 372.2314453125 6142.09521484375 380.35748291015625 3082.5732421875 385.3422546386719 6287.8076171875 397.3215637207031 25785.958984375 425.316650390625 13561.71875 433.29278564453125 3325.65087890625 516.09619140625 3396.131591796875 553.4127807617188 4031.247802734375 554.4351806640625 13089.82421875 560.9866943359375 3020.94677734375 571.3369140625 36754.90234375 571.4221801757812 196480.578125 572.425048828125 7262.86279296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJC PEPMASS=535.356201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(33)31-26(22-23-37-2)29(34)32-27(30(35)36)24-25-19-16-15-17-20-25/h15-17,19-20,26-27H,3-14,18,21-24H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=RJAPXNTXFOCKIW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJC SCANS=3334 ADDUCT=[M+H]+ EXACTMASS=534.34913 FORMULA=C30H50N2O4S SPLASH=splash10-0079-9600000000-72375a36d748fc293003 MS2_EXPLAINED_INTENSITY=0.8584 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991195678711 456751.53125 58.04134750366211 126094.1484375 59.04917907714844 40016.58203125 64.21841430664062 19845.62890625 66.64874267578125 15565.4794921875 69.06990814208984 102721.6484375 71.01788330078125 19043.333984375 71.04920959472656 27859.9296875 71.0855712890625 534974.9375 72.08898162841797 26993.740234375 73.02842712402344 609326.9375 73.0647964477539 162405.609375 75.81407928466797 21292.251953125 76.01226043701172 19059.626953125 77.18011474609375 16126.423828125 78.08222961425781 17336.822265625 79.77616119384766 18412.279296875 80.05443572998047 90238.0859375 81.02598571777344 16528.318359375 82.26187896728516 19800.7265625 83.0855712890625 77293.65625 84.29467010498047 16839.78515625 85.1012191772461 345418.09375 86.10477447509766 17853.537109375 87.04408264160156 345519.0625 89.05973815917969 2206446.5 90.06314849853516 43718.33203125 95.74471282958984 16167.373046875 97.10123443603516 100455.671875 99.116943359375 57716.57421875 100.34175109863281 19296.380859375 100.56775665283203 24698.208984375 102.06758117675781 84622.53125 103.05419158935547 23814.19921875 105.06993865966797 50191.83984375 109.99755859375 20047.55078125 111.1168441772461 44417.4765625 114.0395736694336 18895.8046875 115.07550048828125 21036.46875 115.57659912109375 19069.87890625 117.09111785888672 132767.328125 120.0809097290039 258090.5 121.42423248291016 18214.02734375 124.08082580566406 24369.763671875 125.1325912475586 30899.33984375 130.0862579345703 92744.3046875 130.90194702148438 16489.40234375 131.0704345703125 60312.2109375 131.57891845703125 19241.71484375 133.0860595703125 1235673.875 134.08944702148438 20182.240234375 137.24269104003906 18400.0625 139.63914489746094 21646.279296875 145.4003448486328 21340.0546875 146.09396362304688 22768.734375 155.0991668701172 122347.6875 159.101806640625 20558.91015625 161.1173553466797 36775.4296875 164.104736328125 17671.234375 175.09654235839844 52125.62890625 175.61256408691406 45330.97265625 177.11224365234375 713951.5 177.61399841308594 44420.80078125 178.11553955078125 34606.171875 195.12283325195312 31426.09765625 199.1253662109375 275319.625 199.6278839111328 22266.19140625 221.1385498046875 352400.90625 221.6402130126953 28112.912109375 224.36146545410156 20519.767578125 243.1521453857422 49292.65234375 265.16485595703125 89249.0625 268.978759765625 18371.77734375 283.17547607421875 55181.203125 309.19140625 42594.94921875 313.310546875 88684.921875 322.76971435546875 19398.033203125 353.2174377441406 46259.1484375 357.3376159667969 28817.345703125 362.2227478027344 22864.072265625 371.2292175292969 25032.1328125 386.3061218261719 21958.978515625 391.3135070800781 20120.25390625 406.2479553222656 20655.53515625 441.2705993652344 32556.9609375 459.2817687988281 23684.50390625 503.3055419921875 41306.85546875 527.8897705078125 19330.294921875 547.3325805664062 66996.6640625 564.3626098632812 19657.462890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJD PEPMASS=485.340668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)27-22(19-21-33-2)25(30)28-20-16-17-23(28)26(31)32/h22-23H,3-21H2,1-2H3,(H,27,29)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=QTEQEYOEUXXJCC-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJD SCANS=2897 ADDUCT=[M+H]+ EXACTMASS=484.33348 FORMULA=C26H48N2O4S SPLASH=splash10-00dr-9101000000-2f840553f7db2f5c63de MS2_EXPLAINED_INTENSITY=0.9212 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.846920013427734 2712.947021484375 54.24428939819336 2757.19775390625 54.357112884521484 2897.6728515625 57.06991958618164 6637.15966796875 59.06043243408203 6479.119140625 65.51827239990234 3428.122802734375 67.0543212890625 3783.0458984375 67.59783935546875 2921.87158203125 68.0845718383789 2874.747802734375 69.06990814208984 9708.5634765625 70.02873992919922 7585.39208984375 70.0633544921875 2792.02099609375 70.0635757446289 4651.2216796875 70.06515502929688 491190.125 71.08551788330078 6409.72705078125 72.08079528808594 5837.11083984375 75.54117584228516 3331.289794921875 80.42515563964844 3021.29296875 81.0699462890625 3077.777099609375 86.09646606445312 128608.4375 87.36097717285156 2608.37158203125 88.03754425048828 2640.789306640625 88.03934478759766 129591.125 89.05976867675781 5179.56396484375 95.0855941772461 3251.094970703125 98.0235824584961 2875.59375 102.59586334228516 3002.725341796875 105.56026458740234 3321.390380859375 110.27946472167969 2898.69287109375 114.32910919189453 3003.447021484375 115.89791107177734 2987.9306640625 120.89183044433594 2809.056884765625 123.60343933105469 2718.231689453125 124.00105285644531 3097.063720703125 124.69795989990234 2919.9892578125 128.28819274902344 2773.312744140625 132.10206604003906 68396.9375 141.10256958007812 4870.50341796875 142.35328674316406 2685.19384765625 148.0958709716797 2953.277587890625 155.1180419921875 2880.8671875 156.57777404785156 3224.380126953125 166.08653259277344 3955.2333984375 195.7208251953125 2801.075927734375 201.12307739257812 4179.39599609375 212.99049377441406 3311.237060546875 231.9025421142578 3217.466064453125 247.11093139648438 3502.808837890625 308.2950744628906 61400.74609375 336.2900085449219 50525.80078125 354.2643127441406 16116.3330078125 366.2674255371094 3281.026611328125 369.5964050292969 3602.349853515625 406.7010498046875 3278.6328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJE PEPMASS=551.384583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37)35-30(26-28-21-16-14-17-22-28)33(38)36-31(34(39)40)27-29-23-18-15-19-24-29/h14-19,21-24,30-31H,2-13,20,25-27H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=WZUVBLBSKKUZKD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJE SCANS=3599 ADDUCT=[M+H]+ EXACTMASS=550.37706 FORMULA=C34H50N2O4 SPLASH=splash10-00di-0900000000-6eb6457f21675cd8952e MS2_EXPLAINED_INTENSITY=0.929 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.98445510864258 2650.066650390625 62.66547393798828 3207.74755859375 72.45624542236328 2858.45751953125 72.88858795166016 2730.799560546875 76.24304962158203 3035.161376953125 79.05424499511719 3960.472900390625 83.77217102050781 3718.213623046875 85.7849349975586 3138.4248046875 87.04409790039062 3780.016357421875 89.05979919433594 11218.537109375 90.93682861328125 3142.862548828125 91.05432891845703 7504.748046875 93.0699691772461 15196.029296875 95.04905700683594 3541.308837890625 103.05437469482422 81375.6328125 105.07002258300781 84786.9765625 110.0714340209961 28189.08203125 120.0809555053711 963954.75 120.08580017089844 6164.525390625 120.08646392822266 4312.7890625 121.08453369140625 3274.18603515625 133.0861053466797 6391.423828125 144.77523803710938 2722.714599609375 151.6937713623047 2881.6376953125 156.07688903808594 3690.35693359375 166.08644104003906 72817.6640625 177.11285400390625 3482.215576171875 200.5021209716797 2824.81396484375 220.27903747558594 3185.138671875 233.0418701171875 2973.81005859375 275.1064147949219 3367.43212890625 302.0495910644531 3088.4931640625 313.15460205078125 5097.94921875 358.3105773925781 58034.890625 371.77825927734375 3850.4228515625 386.3056335449219 31401.662109375 387.02813720703125 2934.87451171875 404.36370849609375 3684.27734375 434.9198913574219 3268.586181640625 472.7652282714844 3372.85205078125 494.6628112792969 2942.93408203125 551.3560180664062 7707.2041015625 551.4165649414062 5406.91845703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJF PEPMASS=501.368474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(33)31-26(24-25-19-15-14-16-20-25)29(34)32-23-18-21-27(32)30(35)36/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=LXQBRKOVPHEMPU-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJF SCANS=3241 ADDUCT=[M+H]+ EXACTMASS=500.36141 FORMULA=C30H48N2O4 SPLASH=splash10-00di-9002000000-91e9c9e436f87bcbccac MS2_EXPLAINED_INTENSITY=0.9494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.7536735534668 3891.689697265625 57.06992721557617 5044.76171875 60.08076477050781 6337.02880859375 61.974395751953125 3343.697998046875 62.32099533081055 2916.9453125 63.89298629760742 3074.632568359375 68.0493392944336 3790.604736328125 70.04993438720703 3105.018798828125 70.06224060058594 7558.23779296875 70.06268310546875 4563.79345703125 70.06510925292969 1678437.0 70.06777954101562 5256.42431640625 70.06907653808594 5501.80029296875 70.08086395263672 3088.61474609375 71.06849670410156 3965.60888671875 71.08539581298828 3052.349609375 73.04354858398438 3169.141357421875 74.39865112304688 3279.421630859375 75.35877227783203 2953.513427734375 84.12995910644531 3801.45751953125 86.0965347290039 3445.479248046875 102.46965026855469 3119.20068359375 105.06988525390625 3592.0205078125 110.505126953125 3330.399658203125 114.78411102294922 3251.8310546875 120.08087921142578 6696.81298828125 127.57000732421875 3595.90771484375 132.17930603027344 2972.831787109375 134.67172241210938 2969.49560546875 179.38694763183594 3305.26123046875 198.7442626953125 3426.250244140625 215.8201904296875 3549.3720703125 230.40411376953125 3696.982177734375 263.1390686035156 22895.84765625 308.2950439453125 280568.40625 308.3070068359375 4129.02734375 329.325439453125 3689.35498046875 336.2768249511719 6879.89892578125 336.2899475097656 191856.625 336.39691162109375 3831.427490234375 501.30657958984375 3882.65283203125 501.3543395996094 7452.7021484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJG PEPMASS=505.363668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(33)30-25(22-24-19-16-15-17-20-24)28(34)31-27(23(2)32)29(35)36/h15-17,19-20,23,25,27,32H,3-14,18,21-22H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t23-,25+,27+/m1/s1 INCHIAUX=NNGLAZBVJMSIPH-NIYJGHKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJG SCANS=2902 ADDUCT=[M+H]+ EXACTMASS=504.35632 FORMULA=C29H48N2O5 SPLASH=splash10-00di-5902000000-d04118cd639764bdfa6e MS2_EXPLAINED_INTENSITY=0.9541 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.426082611083984 2851.627685546875 56.049522399902344 36577.63671875 57.03359603881836 5273.291015625 57.06993865966797 13549.75 57.19769287109375 2613.221435546875 58.065155029296875 4167.236328125 58.32369613647461 2924.87548828125 62.10301208496094 3059.71533203125 67.05422973632812 6799.66259765625 69.04483032226562 3348.9599609375 71.08556365966797 11312.1416015625 72.68321990966797 2640.030029296875 74.0600814819336 342921.21875 75.04410552978516 3802.847412109375 75.973876953125 2962.6064453125 81.06990051269531 5905.99658203125 82.60423278808594 3001.741943359375 83.08564758300781 4801.3095703125 84.04431915283203 6422.064453125 84.19757843017578 2931.61181640625 87.86712646484375 3184.599853515625 89.05978393554688 4453.7177734375 91.05426788330078 4827.9228515625 93.06989288330078 9825.2666015625 95.08555603027344 7201.4150390625 102.05506134033203 4095.192626953125 103.05435943603516 30688.990234375 106.471923828125 3320.41748046875 109.10123443603516 3694.18994140625 110.2012710571289 2950.619873046875 113.24676513671875 2667.37744140625 113.31802368164062 2833.919677734375 117.81710815429688 2909.146484375 117.81983184814453 2726.407958984375 120.06578063964844 18492.78515625 120.08092498779297 555762.6875 122.00878143310547 2816.023681640625 127.02479553222656 2896.2216796875 130.04989624023438 3419.795654296875 131.89743041992188 2755.90869140625 133.0861358642578 5347.91064453125 146.09669494628906 4552.720703125 166.08177185058594 5718.44140625 166.08636474609375 126680.6015625 179.77174377441406 2744.88037109375 180.9383544921875 3255.118896484375 227.3859405517578 3085.359619140625 249.1234130859375 15275.1455078125 267.1343078613281 4899.5498046875 312.2899475097656 74298.5078125 322.27520751953125 4238.00634765625 340.28497314453125 63345.3125 357.2274475097656 3294.47216796875 358.3109130859375 18459.572265625 386.3056945800781 15969.9169921875 400.9328918457031 2873.760986328125 487.3533935546875 49007.19140625 505.3008117675781 4000.674560546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJH PEPMASS=567.379395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJH SCANS=2822 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-000i-1900000000-94d8e8791c2558dac358 MS2_EXPLAINED_INTENSITY=0.9447 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.474525451660156 2748.39599609375 65.81401062011719 3092.310302734375 80.47633361816406 2959.30517578125 81.06990051269531 3917.47802734375 87.03430938720703 2995.965087890625 89.05960845947266 2973.365966796875 90.50374603271484 2793.65966796875 91.05427551269531 162848.6875 94.10005950927734 2983.548095703125 95.08567810058594 3819.970703125 100.22811126708984 3222.88427734375 103.0542984008789 10156.5625 105.06999969482422 9546.4599609375 107.04933166503906 4205.876953125 107.45203399658203 3270.40185546875 114.88915252685547 3638.197021484375 115.21218872070312 2892.275634765625 118.06527709960938 11498.849609375 119.04927825927734 100168.609375 120.08091735839844 97449.890625 120.54351806640625 3029.608642578125 122.8789291381836 2974.9638671875 127.3668212890625 2941.86328125 131.0493621826172 3718.04248046875 136.0758056640625 631373.125 136.88027954101562 2832.05517578125 137.07919311523438 4523.419921875 166.08636474609375 67100.2265625 177.11244201660156 2934.908203125 178.51434326171875 3003.10205078125 185.5604705810547 3295.272705078125 186.52320861816406 3047.347412109375 197.32913208007812 2948.079833984375 205.29339599609375 2892.678955078125 214.2853546142578 3013.536376953125 221.1385955810547 3798.00146484375 255.58177185058594 3591.88427734375 272.9975280761719 2925.922607421875 317.0152587890625 3002.04345703125 344.7186279296875 2851.6171875 374.3055419921875 68856.453125 375.3095397949219 3090.55224609375 402.3009338378906 25217.6640625 508.22308349609375 2834.04345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJI PEPMASS=567.379395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJI SCANS=2958 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-00di-0900000000-56be4ec733a7252949b5 MS2_EXPLAINED_INTENSITY=0.9458 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05427551269531 3277.651123046875 71.6944351196289 2772.079833984375 74.67381286621094 3338.410400390625 88.25688934326172 3133.80126953125 89.0598373413086 3312.050537109375 91.05428314208984 19584.26171875 93.06988525390625 8645.8388671875 95.04928588867188 3533.19384765625 97.77720642089844 3169.169677734375 101.69979095458984 3188.65869140625 102.9010238647461 3330.18017578125 103.05430603027344 32215.0078125 105.06996154785156 9251.2529296875 119.04924774169922 10703.115234375 120.08094787597656 503729.375 121.0649642944336 4027.8349609375 123.04426574707031 8406.861328125 128.11019897460938 3569.71728515625 136.00531005859375 3206.02099609375 136.07586669921875 47739.109375 149.95651245117188 3143.298828125 155.54574584960938 2895.528564453125 159.28013610839844 3434.128173828125 165.0547637939453 15948.8125 177.3758087158203 2999.5107421875 180.58181762695312 2785.64892578125 182.08139038085938 45361.4765625 201.80078125 4056.242919921875 248.10423278808594 3585.5341796875 252.07327270507812 3005.474609375 262.1948547363281 3566.207763671875 289.35205078125 2965.139892578125 353.2191467285156 3418.74755859375 355.29913330078125 2817.434814453125 358.3103332519531 25614.62109375 386.30560302734375 17904.857421875 399.2037658691406 3251.980224609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJJ PEPMASS=503.384264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)31-26(23-25-20-17-16-18-21-25)29(34)32-28(24(2)3)30(35)36/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=VHUUBPVAFAZHGE-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJJ SCANS=3502 ADDUCT=[M+H]+ EXACTMASS=502.37706 FORMULA=C30H50N2O4 SPLASH=splash10-00di-3901000000-e8bbb9d48d3cec516ced MS2_EXPLAINED_INTENSITY=0.9669 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424880981445 54005.3828125 57.05736541748047 5179.3388671875 57.06987762451172 15976.2783203125 57.13231658935547 4439.109375 57.4036750793457 3899.27001953125 57.82046127319336 4385.0244140625 61.42736053466797 3834.2822265625 62.86526870727539 3767.380126953125 66.0880355834961 3951.239990234375 67.05416107177734 6822.64208984375 67.5216293334961 4067.07568359375 67.71312713623047 4294.6259765625 71.08551788330078 5339.1943359375 72.0807876586914 810141.0 72.08309936523438 4821.4658203125 72.08334350585938 3824.30517578125 73.21653747558594 4242.12109375 79.05432891845703 3894.12158203125 85.10108184814453 5759.1123046875 89.05973052978516 7460.03564453125 91.05431365966797 7933.99609375 93.0699234008789 31035.259765625 95.08547973632812 9418.857421875 100.27214050292969 3902.4052734375 103.05427551269531 121182.5234375 118.06513214111328 5022.40087890625 118.08638000488281 65512.6953125 120.07366943359375 5053.25146484375 120.07489013671875 5420.583984375 120.08081817626953 1995560.0 120.08639526367188 7910.111328125 120.5864028930664 4742.30712890625 121.084228515625 9461.4775390625 134.38644409179688 4271.26513671875 135.27203369140625 4601.99658203125 145.3647918701172 4529.1845703125 149.04469299316406 4575.6826171875 151.5172882080078 4464.85302734375 166.0863037109375 71539.2578125 193.02301025390625 4102.81640625 238.20809936523438 5366.91650390625 265.15460205078125 13726.873046875 310.3106994628906 71173.1484375 338.3055725097656 57604.88671875 358.3105773925781 127026.96875 379.96820068359375 4574.09521484375 386.305419921875 117903.4921875 463.0115051269531 4959.849609375 465.00537109375 4191.9619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJK PEPMASS=441.332581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C24H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-18-15-16-21(26)23(29)25-20(19-27)24(30)31/h20-21,27H,2-19H2,1H3,(H,25,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=LXDAHYMJABIWNM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJK SCANS=2433 ADDUCT=[M+H]+ EXACTMASS=440.32502 FORMULA=C24H44N2O5 SPLASH=splash10-00di-9001100000-8ded9771fe8fddbde5cd MS2_EXPLAINED_INTENSITY=0.9135 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 7000.67431640625 57.07415008544922 2879.026123046875 60.45792770385742 3139.484130859375 61.83746337890625 3717.303955078125 65.4239730834961 2962.75048828125 65.8416748046875 2689.373291015625 66.90938568115234 2971.358154296875 69.8448486328125 3518.667236328125 70.065185546875 645341.125 70.06847381591797 4265.75390625 71.08560180664062 6012.16796875 74.06014251708984 4335.28271484375 75.59671020507812 2712.8349609375 89.05989074707031 3643.923583984375 95.08568572998047 3947.212646484375 106.01702880859375 2995.83984375 109.1014175415039 4519.173828125 116.03438568115234 7665.455078125 145.27859497070312 3205.37158203125 145.45884704589844 2798.97509765625 159.27835083007812 2907.836181640625 177.9423370361328 2968.224365234375 185.09231567382812 16666.10546875 187.30307006835938 2755.19677734375 204.58804321289062 2742.018310546875 209.9662628173828 2639.607177734375 267.7877197265625 2932.68310546875 282.29254150390625 3183.07421875 308.2952575683594 61161.671875 336.2900085449219 33034.1484375 423.3221740722656 65572.203125 427.10943603515625 2843.88916015625 441.2981872558594 14291.42578125 441.333740234375 10028.390625 455.361328125 2966.070068359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJL PEPMASS=455.348148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(29)27-19-16-17-21(27)24(30)26-23(20(2)28)25(31)32/h20-21,23,28H,3-19H2,1-2H3,(H,26,30)(H,31,32)/t20-,21+,23+/m1/s1 INCHIAUX=WGUJQIVSXXGCMQ-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJL SCANS=2532 ADDUCT=[M+H]+ EXACTMASS=454.34067 FORMULA=C25H46N2O5 SPLASH=splash10-00di-9001100000-b2e7b166d282f03593de MS2_EXPLAINED_INTENSITY=0.9336 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.05978012084961 2830.9228515625 57.06993103027344 9835.375 57.6715202331543 3151.408203125 59.3223991394043 3039.701904296875 64.53437805175781 3281.82373046875 67.84821319580078 2980.9921875 70.06517791748047 939262.4375 70.06753540039062 3858.645263671875 70.06777954101562 3552.94189453125 71.0855484008789 7509.66943359375 79.81952667236328 3052.828369140625 84.0444564819336 9315.458984375 84.552734375 2830.114990234375 85.10130310058594 3076.134033203125 88.69142150878906 2789.96435546875 94.68682098388672 3105.775634765625 94.7364273071289 2841.64892578125 104.03825378417969 2770.2890625 105.0699462890625 11971.2138671875 114.72976684570312 2758.203125 116.07079315185547 15884.2890625 122.48170471191406 2829.5771484375 130.0500030517578 18688.38671875 144.2397003173828 2945.3193359375 174.00205993652344 2787.00048828125 179.90135192871094 3594.426513671875 191.46678161621094 2765.58935546875 199.1079864501953 27528.083984375 217.11868286132812 5992.99072265625 218.59458923339844 2775.636474609375 223.50186157226562 2642.408935546875 224.02911376953125 3026.113037109375 262.4356384277344 2799.06298828125 269.73870849609375 3318.730712890625 291.3916931152344 3296.662109375 303.6087951660156 3447.558837890625 308.2951354980469 100497.8125 322.7537841796875 3061.761474609375 323.20269775390625 3313.99169921875 336.2899169921875 57995.5625 437.3177490234375 5433.0224609375 437.3377380371094 192280.40625 437.35748291015625 5189.0625 438.3409118652344 3766.484375 455.2865295410156 9811.25 455.3126220703125 3306.377197265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJM PEPMASS=517.363831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)32-22-15-16-27(32)29(35)31-26(30(36)37)23-24-18-20-25(33)21-19-24/h18-21,26-27,33H,2-17,22-23H2,1H3,(H,31,35)(H,36,37)/t26-,27-/m0/s1 INCHIAUX=MDATXUBXCXWUFW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJM SCANS=2497 ADDUCT=[M+H]+ EXACTMASS=516.35632 FORMULA=C30H48N2O5 SPLASH=splash10-00di-9002000000-c8ba09dcb067d2724869 MS2_EXPLAINED_INTENSITY=0.9154 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.75627517700195 3204.405517578125 56.049530029296875 9528.3447265625 57.06993103027344 5950.05078125 57.75343704223633 2744.032958984375 61.01069259643555 5986.310546875 63.51995849609375 2900.30126953125 68.04954528808594 3507.636474609375 70.06515502929688 963978.125 70.06803894042969 3103.03515625 71.82272338867188 2995.3564453125 72.08078002929688 4840.02294921875 78.97505950927734 2830.1220703125 84.04291534423828 4476.185546875 84.04444885253906 52618.79296875 84.08079528808594 4769.3076171875 85.02850341796875 3297.750244140625 94.41262817382812 3047.32666015625 98.40188598632812 3276.66796875 102.05509948730469 52292.3125 104.05287170410156 8856.6884765625 108.54618835449219 2965.196533203125 129.10226440429688 3650.4443359375 133.03173828125 10133.67578125 135.26475524902344 2919.011474609375 136.07591247558594 4209.8466796875 149.3859405517578 2764.89453125 150.05850219726562 20279.12890625 158.28668212890625 2773.9541015625 173.05967712402344 3814.93310546875 210.75408935546875 2973.95166015625 226.2847442626953 3379.439697265625 227.38644409179688 3811.448974609375 254.80792236328125 2781.141845703125 265.4932556152344 3562.98095703125 268.3908386230469 2726.482421875 279.1343688964844 14450.458984375 296.3155212402344 2779.7744140625 308.2950439453125 132125.9375 336.28997802734375 96620.421875 368.2794494628906 16591.59375 441.94195556640625 3298.139892578125 447.152587890625 3112.564208984375 478.72601318359375 2977.821533203125 517.2559204101562 6657.5654296875 517.3677978515625 3492.028076171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJN PEPMASS=445.327148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)24-19(17-26)22(29)25-21(18(2)27)23(30)31/h18-19,21,26-27H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t18-,19+,21+/m1/s1 INCHIAUX=YGDDRUDHMZZCRU-DYXWJJEUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJN SCANS=2099 ADDUCT=[M+H]+ EXACTMASS=444.31994 FORMULA=C23H44N2O6 SPLASH=splash10-00di-9402100000-ce38a18e60bade209777 MS2_EXPLAINED_INTENSITY=0.8677 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.862701416015625 2625.096435546875 51.079002380371094 2994.6943359375 51.915870666503906 2761.681640625 53.5623779296875 2598.297119140625 54.129974365234375 2695.506103515625 55.054378509521484 3620.993408203125 55.07573318481445 3478.531494140625 55.94904708862305 2740.37255859375 56.0495491027832 32936.83203125 57.069942474365234 16524.578125 58.6053352355957 2633.695068359375 60.04446792602539 87336.28125 60.690067291259766 2830.582275390625 62.085235595703125 2686.16455078125 67.05435180664062 4362.52490234375 68.60639953613281 3385.708740234375 70.02886962890625 3623.213134765625 71.08562469482422 8608.4853515625 74.06010437011719 190524.890625 74.06210327148438 3669.47119140625 81.06993865966797 4729.3916015625 83.08563232421875 3023.32763671875 84.04448699951172 14248.8671875 85.10131072998047 3335.17236328125 88.03948211669922 3581.80615234375 91.05751037597656 4646.8076171875 94.28871154785156 2791.37841796875 95.0856704711914 10858.3505859375 97.1338119506836 2901.795166015625 98.06016540527344 4504.32861328125 102.05503845214844 15242.201171875 104.05305480957031 4440.09130859375 106.04997253417969 14907.8818359375 106.06532287597656 8053.07080078125 109.10133361816406 4250.85888671875 109.45301055908203 2847.62255859375 120.06571960449219 48463.90234375 124.50038146972656 2746.51708984375 125.07120513916016 8778.2158203125 133.03201293945312 5748.619140625 143.84420776367188 2841.53369140625 147.03616333007812 3001.718017578125 147.04891967773438 3469.746826171875 150.05862426757812 9221.4130859375 163.0597686767578 2687.071044921875 171.07659912109375 78182.5078125 189.08721923828125 6366.310546875 189.53724670410156 2661.711181640625 207.09783935546875 4048.10107421875 220.70323181152344 2609.036865234375 282.84783935546875 3264.57666015625 292.5933837890625 3450.058837890625 297.9128723144531 3067.76025390625 312.29022216796875 43221.76171875 312.3009033203125 4876.75537109375 322.2745056152344 4038.468017578125 326.2693176269531 17854.6484375 340.2847900390625 34632.65625 409.3065490722656 56342.72265625 427.3173828125 14362.322265625 445.26458740234375 3754.411865234375 445.3135681152344 4219.642578125 445.3409729003906 9824.7392578125 449.0296325683594 2953.604248046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJO PEPMASS=443.347984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)25-20(18-27)23(29)26-22(19(2)3)24(30)31/h19-20,22,27H,4-18H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t20-,22-/m0/s1 INCHIAUX=LBMBUZFLYZUFSM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJO SCANS=2647 ADDUCT=[M+H]+ EXACTMASS=442.34067 FORMULA=C24H46N2O5 SPLASH=splash10-00di-9101000000-a0bbac5ea38d47db0fb5 MS2_EXPLAINED_INTENSITY=0.9336 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.69054412841797 2737.844482421875 53.65439224243164 3083.515380859375 53.677635192871094 2629.62060546875 53.806053161621094 2625.8544921875 54.30048751831055 2887.1318359375 54.39085006713867 3253.520751953125 55.0543098449707 60216.3828125 57.057315826416016 3353.6884765625 57.069950103759766 22832.234375 57.531639099121094 2969.51611328125 59.38726806640625 3260.705078125 60.04446792602539 278488.28125 60.045867919921875 2771.83740234375 61.12376403808594 2746.191162109375 67.05431365966797 4169.18798828125 69.66035461425781 3019.576171875 71.08558654785156 13210.29296875 71.24502563476562 2853.463623046875 72.07837677001953 4474.99462890625 72.08082580566406 738669.3125 76.26214599609375 2911.755615234375 81.06998443603516 9015.12890625 81.58264923095703 3091.082763671875 83.08560180664062 3840.047607421875 87.05535888671875 3612.6708984375 88.0394287109375 4037.653076171875 88.49786376953125 2874.157470703125 93.15660095214844 2692.6591796875 94.4735107421875 3033.739013671875 95.08560180664062 8164.693359375 99.2148666381836 3169.123779296875 106.04996490478516 9146.638671875 109.10144805908203 3285.151611328125 113.10751342773438 4562.2880859375 113.38948822021484 2840.3203125 114.09141540527344 6389.61181640625 118.08644104003906 109739.328125 122.64544677734375 2720.06396484375 128.07858276367188 2672.236328125 134.404296875 3048.220947265625 135.9760284423828 3001.1337890625 141.10231018066406 5731.8515625 142.47450256347656 3507.97021484375 155.3961944580078 2889.923583984375 159.11297607421875 9975.8681640625 171.3312530517578 2798.881591796875 187.1080322265625 7956.51318359375 201.4169464111328 2930.676025390625 205.1185302734375 13116.5771484375 226.60047912597656 2920.751953125 230.33309936523438 2797.95556640625 298.27410888671875 21086.986328125 304.0989990234375 2903.55615234375 310.310791015625 70986.8203125 326.2691955566406 61545.7421875 338.3057556152344 60854.4140625 379.3324279785156 3449.23974609375 418.07366943359375 3485.18994140625 425.3377990722656 38765.5625 443.33465576171875 12626.9306640625 443.3508605957031 7030.80078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJP PEPMASS=521.358704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJP SCANS=2164 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-000i-2900000000-832bdbea57a003cf8a03 MS2_EXPLAINED_INTENSITY=0.9484 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 14886.5205078125 56.05351638793945 3172.482177734375 57.06995391845703 3836.3701171875 58.96745681762695 2727.16357421875 67.05435180664062 3219.551513671875 68.67765045166016 3501.728271484375 71.08560180664062 7269.72119140625 71.88252258300781 2761.91455078125 73.02845764160156 7733.20361328125 74.06011962890625 28151.8125 74.17937469482422 2831.212646484375 74.82401275634766 2963.2900390625 75.10270690917969 2986.5693359375 79.05429077148438 8646.4755859375 84.04436492919922 5195.42724609375 84.18460083007812 2753.319580078125 84.57866668701172 3113.11376953125 87.04414367675781 5344.646484375 89.05977630615234 30590.28125 91.05431365966797 186141.84375 91.22278594970703 2920.702392578125 93.07003784179688 5147.60546875 95.04923248291016 8582.3291015625 102.05506134033203 12595.6142578125 102.33678436279297 3105.504150390625 103.05433654785156 8394.3701171875 105.06668853759766 4078.165771484375 105.06999206542969 195967.484375 106.07332611083984 10322.9560546875 107.04932403564453 9007.4560546875 109.0649185180664 7681.33935546875 110.0714111328125 4621.255859375 111.90666961669922 3123.41943359375 117.16195678710938 3183.39013671875 118.06531524658203 13595.44921875 119.04933166503906 125902.9609375 120.06568908691406 45708.33984375 121.06504821777344 10145.513671875 121.72010040283203 3119.57275390625 130.05001831054688 11264.8701171875 131.08580017089844 4886.486328125 133.0862274169922 18235.154296875 136.07586669921875 688892.5625 136.11915588378906 3102.745361328125 141.98776245117188 3373.98876953125 145.60801696777344 2797.74951171875 147.08059692382812 7268.0537109375 150.3600311279297 2595.4970703125 151.0692596435547 2656.46533203125 156.0768280029297 4895.9833984375 177.11245727539062 5925.560546875 195.26229858398438 2868.478271484375 195.8788299560547 2981.11669921875 207.24069213867188 2774.381103515625 221.75428771972656 3001.830322265625 235.4989776611328 3010.92236328125 265.1186218261719 34192.67578125 324.36456298828125 3164.051025390625 329.5951843261719 3301.561767578125 374.3056945800781 76729.1953125 391.8607482910156 3073.384033203125 402.3003845214844 31443.88671875 503.3484802246094 88237.46875 521.25 5519.1787109375 521.2968139648438 6422.8203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJQ PEPMASS=521.358582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJQ SCANS=2294 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-05fr-7901000000-4756e5795005dea270fc MS2_EXPLAINED_INTENSITY=0.9427 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 29190.10546875 57.06993103027344 7749.68701171875 58.06521987915039 6089.490234375 59.04921340942383 3691.127685546875 69.06993865966797 2883.549560546875 69.12867736816406 2992.87158203125 70.16203308105469 3014.2587890625 70.26349639892578 2674.077880859375 71.08557891845703 5172.28466796875 74.06010437011719 291236.75 76.94291687011719 2978.34423828125 77.29224395751953 3122.682373046875 79.05433654785156 10992.3681640625 81.06999969482422 5289.89306640625 82.13198852539062 3154.91162109375 87.04412841796875 8849.6953125 88.25753021240234 3020.697265625 89.05974578857422 22802.330078125 91.05435180664062 29622.04296875 95.04931640625 11003.2001953125 95.08564758300781 6320.51904296875 102.80863952636719 2451.29443359375 103.05436706542969 7495.24169921875 105.06998443603516 154046.109375 106.07345581054688 7568.85595703125 107.04930114746094 2984.4580078125 110.0714340209961 4716.56396484375 110.56500244140625 2786.693359375 111.56340026855469 3358.091796875 119.04931640625 25683.025390625 121.06497955322266 8271.2626953125 123.04428100585938 33146.19921875 127.3193130493164 2940.427978515625 129.25767517089844 3495.537841796875 131.2915802001953 2858.4326171875 133.0862579345703 12846.162109375 136.07586669921875 104911.71875 139.8694305419922 3092.341064453125 146.50115966796875 3160.979248046875 147.04432678222656 9662.474609375 147.08056640625 9276.599609375 165.0548095703125 45560.9296875 174.0914764404297 4013.73974609375 177.11231994628906 4521.994140625 182.0813446044922 109393.015625 225.1284637451172 3957.254150390625 237.1242218017578 2671.001953125 274.26416015625 3396.68408203125 282.6723937988281 3234.249755859375 283.12884521484375 5130.263671875 296.258544921875 6773.044921875 312.2901916503906 57832.4921875 322.2742614746094 3721.058349609375 326.3939514160156 2689.461669921875 340.28515625 51948.09765625 344.1390686035156 2961.62255859375 356.0888977050781 3250.494140625 382.812744140625 2978.493896484375 418.074462890625 3766.292724609375 432.6748352050781 4048.15478515625 458.4212341308594 3164.54345703125 503.3482666015625 15478.666015625 521.25146484375 3412.806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJR PEPMASS=606.39032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C36H51N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-34(41)38-32(25-28-26-37-31-18-16-15-17-30(28)31)35(42)39-33(36(43)44)24-27-20-22-29(40)23-21-27/h15-18,20-23,26,32-33,37,40H,2-14,19,24-25H2,1H3,(H,38,41)(H,39,42)(H,43,44)/t32-,33-/m0/s1 INCHIAUX=XQKFHTJGMXSQAZ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJR SCANS=2644 ADDUCT=[M+H]+ EXACTMASS=605.38287 FORMULA=C36H51N3O5 SPLASH=splash10-052r-1931000000-2efc2ca6a9d3f314807b MS2_EXPLAINED_INTENSITY=0.9331 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.92440032958984 3496.7685546875 69.79218292236328 3333.546142578125 72.68709564208984 3044.056884765625 74.76995086669922 3454.689453125 87.04420471191406 3160.774658203125 88.5003890991211 3125.28076171875 91.05429077148438 44874.60546875 95.78018188476562 2742.6953125 96.83116912841797 2731.396484375 107.04928588867188 27016.35546875 115.05441284179688 3689.7548828125 117.05745697021484 4161.12646484375 117.070068359375 4052.122314453125 118.06532287597656 24224.8671875 119.04936218261719 24006.11328125 130.06529235839844 32721.3515625 131.04934692382812 3285.8896484375 132.08094787597656 26640.8125 133.10910034179688 3033.35546875 136.07254028320312 4816.88427734375 136.0758819580078 126444.828125 142.06546020507812 5462.08203125 144.08096313476562 17604.412109375 146.06019592285156 52002.95703125 152.54917907714844 3468.486572265625 158.32138061523438 2751.278076171875 158.4908905029297 2998.755859375 159.02987670898438 2700.442138671875 159.09182739257812 49893.10546875 160.07598876953125 3421.9267578125 170.0602264404297 6513.2265625 187.08689880371094 6344.583984375 188.07081604003906 86928.9140625 205.09738159179688 82814.234375 206.0965576171875 3776.660888671875 214.31704711914062 3625.662353515625 218.7245330810547 3019.2939453125 222.09178161621094 31217.732421875 227.59271240234375 2952.998046875 234.09193420410156 10507.9208984375 236.10699462890625 17349.7734375 241.20945739746094 2772.638916015625 248.10702514648438 5105.76123046875 262.118896484375 3829.3955078125 265.134033203125 7336.5556640625 294.11279296875 29654.70703125 302.0039367675781 2894.634765625 311.1395263671875 30043.5625 344.29644775390625 2983.92333984375 368.1595458984375 3297.236083984375 374.3058776855469 13772.4345703125 397.3214416503906 17129.296875 425.31646728515625 7913.25341796875 503.36309814453125 6482.92919921875 505.1732177734375 3551.98193359375 546.1172485351562 2901.74169921875 606.2745361328125 13010.0048828125 606.3251342773438 4088.782470703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJS PEPMASS=548.405945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-28(24-25-19-21-26(35)22-20-25)30(37)34-27(31(38)39)17-15-16-23-32/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KYIJYLNBQSUHAQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJS SCANS=1596 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-0012-5900030000-ea38b8b3262d79de739d MS2_EXPLAINED_INTENSITY=0.7834 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.93418884277344 21133.328125 63.35447311401367 2971.980224609375 67.05428314208984 9225.056640625 69.48143005371094 2973.15966796875 71.08561706542969 8235.1640625 75.60008239746094 3435.490234375 78.42169952392578 3175.69873046875 78.9591064453125 3190.911376953125 83.08562469482422 4339.08642578125 83.98578643798828 3452.855224609375 84.08084869384766 472315.28125 85.0648422241211 4410.93994140625 91.0543212890625 206095.125 92.82230377197266 3280.5947265625 95.08558654785156 5013.4130859375 101.1073989868164 5093.43212890625 105.07001495361328 4021.510986328125 107.04935455322266 9453.546875 109.06489562988281 4493.10986328125 109.10138702392578 4036.404541015625 110.07147216796875 14772.7041015625 118.06525421142578 13044.8310546875 119.0493392944336 132391.328125 129.10244750976562 90556.75 130.08645629882812 144505.90625 132.34947204589844 2926.465087890625 132.65951538085938 3020.77783203125 133.0073699951172 3077.65185546875 136.0758819580078 573305.75 136.0789337158203 4305.05224609375 139.51649475097656 3102.892578125 140.00868225097656 3357.1513671875 142.40162658691406 3167.751953125 147.1129913330078 270205.9375 147.11607360839844 3693.63134765625 182.75271606445312 3057.48779296875 193.01358032226562 5106.40234375 267.36322021484375 2780.351318359375 310.1764831542969 11697.421875 374.3058166503906 25140.94140625 385.3427734375 9788.796875 402.3004150390625 13489.767578125 414.3715515136719 3208.088623046875 442.3642578125 3873.028076171875 496.32763671875 3005.036376953125 506.0553283691406 3462.477783203125 516.7645263671875 3151.058837890625 530.3943481445312 8256.244140625 548.2987060546875 8595.2490234375 548.40625 482096.9375 549.4097900390625 5705.41943359375 574.9186401367188 3246.556396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJT PEPMASS=548.405952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)27-23(20(2)3)25(30)28-24(21(4)5)26(31)32/h20-21,23-24H,6-19H2,1-5H3,(H,27,29)(H,28,30)(H,31,32)/t23-,24-/m0/s1 INCHIAUX=YRWQJYYHFMKMMB-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJV SCANS=3367 ADDUCT=[M+H]+ EXACTMASS=454.37706 FORMULA=C26H50N2O4 SPLASH=splash10-00di-9002000000-1d4ed892eff2856942f7 MS2_EXPLAINED_INTENSITY=0.9506 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.60110092163086 2733.41552734375 51.86326599121094 3388.63623046875 55.05430603027344 117441.46875 55.90183639526367 3260.845947265625 56.0495491027832 3068.43994140625 57.05734634399414 7741.45849609375 57.0699462890625 13371.3876953125 63.61399841308594 2848.93896484375 66.13484954833984 3135.269287109375 69.1611557006836 2745.024658203125 71.08560180664062 12268.314453125 72.07797241210938 4164.72412109375 72.0783920288086 4889.70703125 72.080810546875 1112212.375 72.08319091796875 6803.2119140625 73.06478118896484 3948.390380859375 76.00074005126953 3070.914306640625 77.30338287353516 2896.611083984375 77.71342468261719 2749.48681640625 80.7813491821289 2829.55615234375 81.06993103027344 5659.75244140625 85.10124969482422 5103.65478515625 85.95408630371094 2749.13818359375 86.09657287597656 4935.2216796875 87.51490783691406 2768.97705078125 89.05967712402344 8709.6552734375 95.08558654785156 4126.27685546875 105.0699462890625 15756.521484375 118.08643341064453 51903.671875 126.0250015258789 2799.7919921875 143.39976501464844 3269.695556640625 167.25904846191406 3406.300537109375 217.1549530029297 6176.43017578125 231.31483459472656 3231.938720703125 254.9309844970703 2981.77197265625 285.38104248046875 3015.236572265625 287.95361328125 2811.230712890625 310.31072998046875 159941.125 338.3056945800781 154673.1875 381.69403076171875 3595.927734375 455.3515319824219 5682.50732421875 474.927978515625 2776.9755859375 475.9745788574219 2997.24609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJW PEPMASS=472.41095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)27-23(20(2)3)25(30)28-24(21(4)5)26(31)32/h20-21,23-24H,6-19H2,1-5H3,(H,27,29)(H,28,30)(H,31,32)/t23-,24-/m0/s1 INCHIAUX=YRWQJYYHFMKMMB-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJW SCANS=2969 ADDUCT=[M+NH3+H]+ EXACTMASS=454.37706 FORMULA=C26H50N2O4 SPLASH=splash10-00di-9103000000-f8a0914927374588edaa MS2_EXPLAINED_INTENSITY=0.8228 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.260032653808594 3175.496337890625 50.989524841308594 2986.498046875 53.3878173828125 2578.53466796875 54.059017181396484 2561.8642578125 55.05431365966797 20609.0234375 55.91789245605469 3366.853759765625 57.06997299194336 5781.31201171875 59.63787841796875 2819.1123046875 67.46418762207031 2951.646240234375 68.13645935058594 2760.578369140625 68.28413391113281 2396.74365234375 68.5531234741211 3017.96875 69.05841827392578 3075.9853515625 69.36380767822266 2500.51025390625 71.08563232421875 3749.402099609375 71.57858276367188 2689.7001953125 72.0789794921875 3967.56689453125 72.07929992675781 4956.0908203125 72.08082580566406 273281.3125 76.88133239746094 2784.0185546875 78.17633056640625 2905.7138671875 80.25843048095703 2629.407958984375 80.86557006835938 2947.703369140625 85.84434509277344 2755.10009765625 86.09646606445312 15171.5849609375 94.03631591796875 2648.056640625 94.06771850585938 3031.140625 113.33897399902344 3311.41796875 116.052978515625 3292.42333984375 118.08641815185547 10791.1083984375 123.41413879394531 2904.29052734375 131.48794555664062 3444.041015625 132.10206604003906 6610.04443359375 133.4079132080078 3002.3740234375 139.68536376953125 2657.61083984375 142.58055114746094 3051.23095703125 143.11785888671875 3384.147705078125 162.71096801757812 2904.303955078125 176.01092529296875 2903.72900390625 229.11790466308594 3005.410888671875 310.2743835449219 22457.40234375 310.3109130859375 36957.2421875 310.5540466308594 2795.412109375 311.34124755859375 3460.8203125 338.30560302734375 84231.3125 387.2956237792969 2916.14794921875 471.3361511230469 3109.114013671875 472.31982421875 7151.11767578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJX PEPMASS=316.197906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H25N5O4/c1-3-5-10(19)17-8(2)11(20)18-9(12(21)22)6-4-7-16-13(14)15/h8-9H,3-7H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t8-,9-/m0/s1 INCHIAUX=TZZXGPXELNACSO-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJX SCANS=657 ADDUCT=[M+H]+ EXACTMASS=315.19065 FORMULA=C13H25N5O4 SPLASH=splash10-01ea-8924000000-76d861a814aa94da2baa MS2_EXPLAINED_INTENSITY=0.788 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.63097381591797 45452.49609375 52.808837890625 44039.87109375 55.05429458618164 271198.46875 56.04957580566406 85943.2890625 57.41937255859375 47276.15234375 60.05569076538086 540669.0625 67.05438232421875 72520.8359375 67.64889526367188 42553.796875 67.6502456665039 47349.6875 69.06996154785156 119119.8125 70.0651626586914 6164811.5 71.04917907714844 1078292.375 72.08080291748047 6116374.0 77.86331939697266 46827.6875 80.19999694824219 39629.98046875 84.0807876586914 9738794.0 85.07601165771484 95901.0234375 87.07906341552734 47313.76953125 88.07571411132812 2033650.375 90.05501556396484 135999.5 90.11959075927734 41485.68359375 92.4681396484375 46479.5859375 95.06041717529297 1094571.5 97.07608032226562 451418.71875 98.0600814819336 165497.140625 100.29531860351562 42795.078125 101.10745239257812 244894.0 102.09117889404297 45837.08203125 111.09185028076172 79653.15625 112.07573699951172 253275.765625 112.08702087402344 1834657.25 113.07099914550781 375947.40625 114.06634521484375 109558.75 114.0914077758789 169827.75 114.1026611328125 605692.625 115.08670806884766 1393675.625 116.0707015991211 839102.375 116.92141723632812 44041.51953125 124.07582092285156 125210.453125 129.10235595703125 8638526.0 130.0863494873047 1031670.75 130.09762573242188 403126.28125 139.09837341308594 56580.5078125 140.0819854736328 167835.9375 140.10687255859375 61857.48828125 141.10231018066406 182351.671875 142.0863800048828 344978.03125 142.12271118164062 772694.4375 147.11288452148438 2327610.5 154.12265014648438 117927.5078125 157.10848999023438 81541.5625 158.0924530029297 1301139.875 158.11785888671875 70504.609375 158.22084045410156 46476.609375 167.11767578125 102925.1640625 168.1019744873047 46507.80078125 170.0813751220703 166834.375 170.11767578125 497350.9375 175.11903381347656 1708884.25 181.1337432861328 641816.5625 181.13858032226562 78116.2421875 182.12896728515625 187762.78125 183.12461853027344 72005.296875 183.1490936279297 49508.5859375 185.1285858154297 276610.3125 186.11251831054688 427849.78125 186.12379455566406 117814.03125 187.1079559326172 164476.734375 199.14419555664062 2649805.25 199.6234130859375 50599.859375 210.12380981445312 754190.5 211.90103149414062 56252.55859375 212.1029815673828 94488.0234375 213.350830078125 61950.4609375 217.15478515625 392278.03125 226.09608459472656 43864.015625 227.150390625 588402.875 228.13418579101562 224889.1875 229.06422424316406 46678.1484375 229.12953186035156 370316.875 245.1609344482422 3009712.75 245.17279052734375 63563.421875 246.1812744140625 95604.6875 257.150146484375 201866.390625 262.0634460449219 53049.5078125 270.697509765625 44719.1484375 298.1873779296875 109539.1640625 298.21307373046875 72066.8203125 299.1715087890625 126164.9765625 299.1971740722656 66919.7734375 316.1980895996094 12397593.0 316.22308349609375 3518632.0 316.2356872558594 61528.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJY PEPMASS=297.155746 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Ala-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)16-8(2)12(19)17-10(13(20)21)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=RFXIWKWDZLTNIH-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJY SCANS=664 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-08fr-1920000000-49923601a3652a9d096d MS2_EXPLAINED_INTENSITY=0.8869 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.69987487792969 29351.74609375 64.16866302490234 38053.57421875 68.04950714111328 30996.138671875 70.0288314819336 50451.33203125 71.04920196533203 300924.8125 77.08411407470703 25921.84375 81.04484558105469 42286.12109375 82.05262756347656 49840.7265625 83.06041717529297 729404.25 93.0447769165039 536467.9375 94.19359588623047 26444.1796875 95.0604476928711 698436.0625 100.68986511230469 25919.59765625 109.07626342773438 27394.943359375 110.06486511230469 27945.009765625 110.0671615600586 60597.421875 110.07132720947266 12855537.0 110.07676696777344 30666.5078125 110.10176086425781 31842.748046875 111.05531311035156 56277.84765625 112.08688354492188 28266.1171875 114.09139251708984 112956.0859375 117.43191528320312 28090.720703125 124.14618682861328 27910.759765625 125.87240600585938 30655.994140625 128.70474243164062 30479.513671875 132.9507293701172 25683.98046875 136.0392303466797 27979.111328125 136.08717346191406 97045.953125 141.10214233398438 50349.125 142.08644104003906 104721.6015625 156.07687377929688 5280889.0 166.0609893798828 46638.61328125 176.45863342285156 33981.9609375 180.11326599121094 2079906.125 181.10853576660156 94785.8125 192.0769805908203 107587.0625 208.0992431640625 42605.98046875 208.10824584960938 2495609.75 209.103515625 202306.1875 218.83697509765625 26743.13671875 220.59877014160156 29509.78125 226.1187744140625 59003.30859375 227.11399841308594 345051.9375 235.1558074951172 48851.54296875 261.0675964355469 29496.201171875 273.703857421875 31671.306640625 279.1453552246094 361598.1875 285.44525146484375 25080.6640625 297.10693359375 31644.447265625 297.15594482421875 2647142.25 297.16717529296875 44298.58984375 303.52935791015625 26561.462890625 308.7816162109375 25593.923828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWJZ PEPMASS=288.191854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-3-6-11(17)15-9(2)12(18)16-10(13(19)20)7-4-5-8-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KWVJXSAOFNIDQP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWJZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWJZ SCANS=654 ADDUCT=[M+H]+ EXACTMASS=287.18451 FORMULA=C13H25N3O4 SPLASH=splash10-003r-5920000000-ac2711e5e3a04b81d09d MS2_EXPLAINED_INTENSITY=0.8785 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.34400177001953 31871.63671875 52.474082946777344 36763.8203125 54.57015609741211 31101.10546875 56.04957580566406 126844.8046875 60.74174880981445 31336.640625 62.189064025878906 34562.5625 66.07498168945312 32004.029296875 67.05433654785156 130656.4921875 69.06996154785156 125238.15625 70.06523132324219 140903.84375 71.0492172241211 358294.125 82.06523895263672 39389.234375 84.04446411132812 189351.953125 84.08081817626953 10990813.0 84.08465576171875 28147.8515625 84.16656494140625 36359.4921875 85.06481170654297 69279.640625 88.07577514648438 51632.58984375 88.34503173828125 38823.59375 90.05496215820312 58588.75390625 99.24268341064453 33928.13671875 101.07103729248047 35238.13671875 101.10742950439453 319673.8125 111.091796875 83221.390625 111.4525146484375 36827.12109375 112.07585144042969 320719.3125 114.09151458740234 233774.125 129.09617614746094 52592.37109375 129.10238647460938 10778890.0 130.05001831054688 91688.1171875 130.08644104003906 1232263.25 130.08958435058594 65647.2734375 139.09547424316406 34593.828125 142.0863800048828 355894.46875 147.07650756835938 94691.1328125 147.11294555664062 1811505.375 154.12283325195312 179650.9375 155.11810302734375 50089.9453125 168.17019653320312 36904.484375 181.1337432861328 792053.1875 183.05319213867188 30749.3203125 199.14431762695312 2634538.5 200.13934326171875 39333.4609375 200.4625701904297 35857.02734375 201.1234893798828 70195.234375 217.1549530029297 273625.84375 218.1501007080078 180303.125 244.51148986816406 34839.0078125 252.17103576660156 46782.3046875 267.95928955078125 32429.55859375 270.18133544921875 222977.609375 271.1655578613281 90661.03125 274.7950744628906 35181.29296875 288.12750244140625 67035.984375 288.19207763671875 3642980.0 288.2070617675781 49145.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK0 PEPMASS=274.176208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Butyryl-Ala-Pro (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-3-5-10(15)13-8(2)11(16)14-7-4-6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=JSUGEQADLBSGAS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK0 SCANS=648 ADDUCT=[M+NH3+H]+ EXACTMASS=256.14231 FORMULA=C12H20N2O4 SPLASH=splash10-0059-6920000000-6efd3c0caabe313b1365 MS2_EXPLAINED_INTENSITY=0.8645 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.34449768066406 31582.375 55.520851135253906 37005.54296875 56.04957580566406 129627.9375 56.68454360961914 35024.8984375 60.7353401184082 32216.57421875 61.57362365722656 32377.16796875 67.05426788330078 89701.0078125 69.06996154785156 187182.859375 69.53903198242188 34812.9453125 70.06515502929688 250383.015625 71.04920959472656 518672.96875 73.77426147460938 30582.466796875 76.03939056396484 52646.86328125 84.04444885253906 103441.75 84.07765197753906 34371.734375 84.080810546875 11656165.0 84.08438873291016 33313.58984375 84.0846939086914 32956.8671875 88.07569885253906 60546.6953125 88.42625427246094 35586.8125 90.35549926757812 32273.205078125 94.06515502929688 46232.5546875 100.0758285522461 236725.859375 101.10746765136719 270773.96875 102.75798034667969 31783.08203125 107.68196868896484 32352.376953125 111.09175872802734 123032.953125 112.07581329345703 352767.46875 116.5378189086914 36552.20703125 128.0707550048828 433715.25 129.0962677001953 34637.26171875 129.09671020507812 40587.078125 129.10238647460938 12242509.0 130.08641052246094 913298.25 141.10240173339844 73509.6875 146.2901153564453 42518.0078125 147.07652282714844 52416.32421875 147.11294555664062 717245.75 154.12277221679688 388208.21875 162.61114501953125 31882.61328125 181.12860107421875 44919.48046875 181.13372802734375 913765.8125 186.12371826171875 88414.8046875 186.13291931152344 36876.82421875 187.1077423095703 136001.65625 189.18740844726562 30917.935546875 191.24888610839844 38497.37890625 199.14431762695312 2564511.0 199.14895629882812 24440.9140625 201.13455200195312 38563.1640625 204.1343994140625 385924.9375 217.15493774414062 45531.625 223.41729736328125 32935.25 244.34588623046875 33827.75 245.22695922851562 36313.03125 246.07034301757812 33910.0546875 248.65896606445312 36248.15625 256.1658630371094 167228.09375 257.14984130859375 178325.390625 272.9288330078125 30935.017578125 274.16650390625 60262.9375 274.1764221191406 4143237.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK1 PEPMASS=401.262196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Arg-Arg (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N8O4/c1-2-5-12(25)23-10(6-3-8-21-15(17)18)13(26)24-11(14(27)28)7-4-9-22-16(19)20/h10-11H,2-9H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,17,18,21)(H4,19,20,22)/t10-,11-/m0/s1 INCHIAUX=QFMWEFLZSGIXID-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK1 SCANS=1439 ADDUCT=[M+H]+ EXACTMASS=400.25465 FORMULA=C16H32N8O4 SPLASH=splash10-0uk9-9811500000-9738f17df7a221be3eef MS2_EXPLAINED_INTENSITY=0.7575 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.85042190551758 3274.353271484375 54.373939514160156 2685.98291015625 55.029197692871094 2851.11328125 56.7235107421875 2693.497314453125 58.650333404541016 2605.621337890625 60.05570983886719 34714.24609375 67.354248046875 2767.600341796875 68.04955291748047 3326.126953125 70.06346130371094 3735.724365234375 70.06519317626953 325510.5 70.06668090820312 5863.8974609375 70.06697082519531 3586.791015625 71.04924011230469 27443.87109375 71.07688903808594 3555.6611328125 72.08086395263672 39977.359375 84.08084869384766 75194.4296875 84.22792053222656 2783.44580078125 87.07930755615234 2910.315185546875 88.07576751708984 43721.6171875 88.67882537841797 2960.744873046875 95.06047058105469 36177.90234375 97.07613372802734 26155.615234375 98.0602035522461 6956.01318359375 99.44688415527344 2826.55126953125 112.08708953857422 86467.7421875 113.07109069824219 8668.904296875 114.10277557373047 36490.65234375 115.08677673339844 92091.2265625 116.07080078125 41814.625 125.07083892822266 4058.102783203125 129.1024169921875 34460.6640625 130.08636474609375 8091.3642578125 130.0976104736328 35615.7890625 133.02316284179688 3136.09326171875 135.79283142089844 3043.6181640625 137.06234741210938 2765.954345703125 139.09788513183594 3199.93798828125 140.08201599121094 9715.826171875 140.10733032226562 3575.814697265625 141.5765380859375 3109.09912109375 147.11282348632812 4943.30126953125 148.4324188232422 2798.61962890625 157.10858154296875 8133.9248046875 158.09263610839844 40091.30078125 166.13404846191406 4238.51220703125 167.11807250976562 7897.0478515625 168.10195922851562 3732.77001953125 173.43153381347656 3087.286865234375 175.11912536621094 154833.21875 177.07025146484375 3124.914794921875 177.10240173339844 3714.95947265625 181.13365173339844 3595.88623046875 182.09231567382812 2927.1044921875 182.1289825439453 6409.95654296875 185.12863159179688 14599.548828125 186.1127166748047 11802.439453125 189.90066528320312 3059.215087890625 195.9182586669922 3062.018310546875 199.1444854736328 4461.85546875 210.1238555908203 7044.2578125 227.15057373046875 20027.908203125 228.13458251953125 10385.640625 244.17726135253906 3306.697021484375 245.16110229492188 92089.9921875 254.1615447998047 4256.294921875 273.21746826171875 4375.23388671875 328.572021484375 2676.103759765625 332.79022216796875 2831.82470703125 341.2295837402344 22673.513671875 342.2133483886719 5023.4072265625 345.25006103515625 4622.212890625 359.24041748046875 12978.30078125 366.2242736816406 4317.62548828125 383.25177001953125 51842.1328125 384.23577880859375 25414.771484375 393.86688232421875 2742.1494140625 401.2623291015625 378935.125 401.2887878417969 10160.6240234375 401.3122253417969 33935.43359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK2 PEPMASS=359.203705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK2 SCANS=769 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9627000000-30c950dac993efb30336 MS2_EXPLAINED_INTENSITY=0.675 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.71048355102539 16399.326171875 53.0875129699707 15090.142578125 53.24241256713867 16572.173828125 54.995574951171875 16728.5859375 55.05424118041992 19109.630859375 56.98027038574219 18828.771484375 60.05569839477539 325834.34375 64.58544921875 13817.3251953125 65.35075378417969 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N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK3 SCANS=643 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9828000000-735468f63eb73e90039d MS2_EXPLAINED_INTENSITY=0.6992 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.90263748168945 46078.625 58.82821273803711 50666.0390625 60.055686950683594 686870.0625 63.910545349121094 42586.21875 70.02880096435547 531172.125 70.06519317626953 4995486.0 70.3419189453125 41340.45703125 71.04920959472656 858803.5625 72.08084106445312 563335.0 72.24901580810547 37788.9296875 74.02378845214844 52705.8671875 77.86833953857422 51841.875 78.1484375 37419.20703125 83.07515716552734 35441.46875 84.04438018798828 60117.7890625 84.08084869384766 398906.3125 84.198486328125 34667.9921875 85.07617950439453 69320.9453125 85.3458251953125 43123.72265625 87.0535659790039 54552.94140625 87.05535125732422 2490558.75 87.05685424804688 24145.4140625 88.03935241699219 654272.3125 88.07418060302734 59777.11328125 88.07576751708984 810228.9375 90.41735076904297 40379.2265625 94.47229766845703 50581.16015625 95.05870056152344 53565.6796875 95.06047821044922 818565.75 96.04436492919922 63144.02734375 97.07611083984375 487808.65625 98.02368927001953 102688.5390625 98.06011962890625 90425.125 100.9774169921875 37805.80078125 102.17337036132812 42257.625 105.4044418334961 38563.83984375 106.33905792236328 39383.98046875 107.88856506347656 42459.6328125 110.0238265991211 74077.921875 110.07144165039062 348207.71875 112.07575225830078 56093.8125 112.08705139160156 1380304.25 113.0710678100586 225376.140625 114.09112548828125 60593.01171875 114.10276794433594 519589.0 115.0502700805664 290059.125 115.08431243896484 74501.9140625 115.08674621582031 1239825.625 116.0707778930664 808434.75 116.17092895507812 44311.015625 122.06031799316406 52741.76953125 125.07118225097656 72115.9765625 125.23060607910156 36790.9140625 129.10244750976562 210781.046875 130.0864715576172 50340.82421875 130.09764099121094 521035.28125 133.06100463867188 445060.3125 133.0972442626953 60508.734375 136.20799255371094 35565.5859375 139.08656311035156 47957.23046875 139.09805297851562 43112.57421875 140.08204650878906 159608.984375 140.10719299316406 59307.47265625 141.10252380371094 101670.4375 147.1129150390625 72445.71875 150.05511474609375 118823.0390625 151.08660888671875 63405.9921875 152.0705108642578 44256.29296875 153.06607055664062 59676.44921875 157.09750366210938 181265.046875 157.10853576660156 79343.046875 158.09255981445312 882956.75 159.07627868652344 74075.6875 161.09234619140625 81528.703125 166.09742736816406 46640.46484375 167.08154296875 138212.8125 167.11805725097656 141559.5 175.1190948486328 1918972.125 182.12887573242188 119005.0078125 184.1081085205078 39412.29296875 185.09219360351562 472957.4375 185.12869262695312 300384.96875 186.0760498046875 46048.2421875 186.1127471923828 235188.609375 192.0771942138672 64485.8359375 194.09268188476562 60221.26171875 195.07669067382812 55169.57421875 196.0606231689453 166876.515625 196.07200622558594 210060.140625 208.108154296875 58624.6796875 209.1034698486328 54120.1171875 209.14002990722656 43368.6328125 210.08718872070312 43509.6484375 210.12388610839844 199250.71875 212.10304260253906 148215.53125 213.08724975585938 343227.03125 218.15036010742188 76143.34375 220.67727661132812 40808.37109375 227.1504669189453 626985.625 228.13446044921875 182373.84375 237.09812927246094 95309.1171875 238.08253479003906 142316.390625 245.1610565185547 1419900.375 254.12506103515625 49545.69921875 255.109130859375 231161.953125 262.3481750488281 43162.45703125 270.1927795410156 215953.578125 272.1356506347656 165888.125 307.14007568359375 57038.6171875 324.1666259765625 58245.24609375 325.15081787109375 158712.390625 332.41632080078125 38514.5078125 333.2255859375 35383.48828125 341.1934814453125 177640.125 342.17755126953125 1130602.375 359.2040710449219 12231437.0 359.22845458984375 299371.25 360.1878662109375 123126.84375 368.3910827636719 41935.98046875 380.796875 46613.02734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK4 PEPMASS=374.203461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27N5O6/c1-2-4-11(21)19-9(5-3-8-18-15(16)17)13(24)20-10(14(25)26)6-7-12(22)23/h9-10H,2-8H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H4,16,17,18)/t9-,10-/m0/s1 INCHIAUX=HUJAPTGZPDIJGD-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK4 SCANS=666 ADDUCT=[M+H]+ EXACTMASS=373.19613 FORMULA=C15H27N5O6 SPLASH=splash10-00di-8927000000-bc222f49d13dc62f26f0 MS2_EXPLAINED_INTENSITY=0.6664 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.9912109375 33097.7421875 55.02922058105469 47637.90234375 55.90313720703125 33613.7734375 56.04953384399414 133323.734375 58.43214797973633 33513.0703125 60.05569076538086 553438.6875 60.525352478027344 31597.771484375 60.59183120727539 29138.330078125 61.010623931884766 34698.875 62.86064910888672 29911.6875 68.04957580566406 66448.6328125 70.06517791748047 4856136.0 70.33924865722656 31466.69140625 70.4748764038086 28598.048828125 71.0491943359375 564474.5625 71.06855773925781 316572.40625 72.05264282226562 55517.51953125 72.08085632324219 454207.6875 73.08419799804688 32186.181640625 73.74347686767578 28162.603515625 83.06046295166016 108198.3828125 84.04443359375 2288415.0 84.0807876586914 207083.015625 85.02842712402344 49552.56640625 85.04777526855469 143971.359375 85.07601165771484 39029.28515625 87.05538177490234 54692.140625 88.07575225830078 955881.625 88.07711791992188 24760.85546875 89.07908630371094 42985.90234375 92.754150390625 31454.388671875 95.06044006347656 835575.8125 95.1036376953125 32456.43359375 96.06389617919922 71528.203125 97.07608795166016 312660.1875 98.06011962890625 134349.484375 101.07101440429688 73984.6015625 102.0550537109375 1721816.875 109.404541015625 33268.203125 110.07139587402344 772441.9375 111.0684814453125 64137.62109375 111.07470703125 256853.328125 112.08705139160156 1396712.125 113.07111358642578 236669.015625 113.0903549194336 54972.3984375 114.10277557373047 257064.34375 115.08672332763672 1009809.5625 116.07073974609375 801060.125 116.09001922607422 48963.16796875 117.07392883300781 59418.48828125 120.08089447021484 178841.890625 121.08430480957031 112466.2578125 129.1023712158203 120693.2734375 130.05006408691406 300605.75 130.0975799560547 369102.5 131.05343627929688 63138.65234375 131.1007537841797 32935.83203125 140.08187866210938 173771.703125 140.10716247558594 153343.28125 141.11038208007812 64139.4453125 147.0764923095703 65135.37109375 147.68609619140625 33081.05078125 148.06048583984375 271949.71875 154.06121826171875 93103.3046875 156.07688903808594 277068.15625 157.08018493652344 145144.921875 157.1085968017578 67318.484375 158.0924530029297 673396.0625 158.1559600830078 36572.8203125 167.11793518066406 84323.2109375 168.1019287109375 148063.421875 169.1052703857422 90797.265625 172.09698486328125 82806.28125 175.11907958984375 1443639.75 176.12245178222656 83733.078125 180.11334228515625 69872.671875 181.09725952148438 52899.4453125 181.11685180664062 50370.58984375 182.08114624023438 75696.671875 182.12884521484375 104930.8203125 182.60659790039062 30900.474609375 185.12863159179688 228423.8125 186.1125030517578 246738.75 186.13229370117188 40258.40625 190.0824737548828 46191.65625 199.107666015625 40936.5546875 200.09188842773438 227842.453125 202.54359436035156 33795.55859375 208.10818481445312 73242.9296875 209.1116180419922 66388.4453125 210.07603454589844 39733.66015625 210.12384033203125 275940.65625 212.04696655273438 38576.94921875 227.10255432128906 73501.7890625 227.15040588378906 529931.5625 227.1570281982422 49932.13671875 228.13441467285156 145060.78125 244.1295166015625 52313.078125 245.1609649658203 1488848.125 246.1644744873047 137876.46875 251.1139373779297 43059.671875 266.52728271484375 31622.41796875 269.1246032714844 82823.6484375 287.1352233886719 133537.28125 315.15570068359375 71654.578125 315.2610778808594 36374.1328125 329.5091247558594 36230.7265625 339.1671447753906 36506.875 356.18035888671875 45694.48828125 356.19281005859375 37062.640625 357.177490234375 63442.1875 374.1636657714844 41341.078125 374.20367431640625 9356020.0 374.2226867675781 1362958.0 374.2583312988281 219505.109375 383.35986328125 31368.52734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK5 PEPMASS=373.219331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N6O5/c1-2-4-12(23)20-9(5-3-8-19-15(17)18)13(24)21-10(14(25)26)6-7-11(16)22/h9-10H,2-8H2,1H3,(H2,16,22)(H,20,23)(H,21,24)(H,25,26)(H4,17,18,19)/t9-,10-/m0/s1 INCHIAUX=LAEOKUPLJDZKRS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK5 SCANS=641 ADDUCT=[M+H]+ EXACTMASS=372.21212 FORMULA=C15H28N6O5 SPLASH=splash10-00di-9728000000-9b85cc18014287ca222c MS2_EXPLAINED_INTENSITY=0.6797 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.01742172241211 75363.875 53.86439514160156 119498.015625 55.9670524597168 94352.6796875 56.04950714111328 230317.0 56.89204788208008 90588.65625 60.055702209472656 1202091.125 63.9633674621582 74959.0234375 64.125244140625 82614.8828125 67.09141540527344 78249.5546875 68.04956817626953 91550.4921875 70.06517791748047 9828619.0 71.04917907714844 1127653.125 72.08084869384766 965052.75 77.49456787109375 90245.109375 78.17961120605469 74912.3359375 83.06043243408203 1220313.5 83.60267639160156 75126.21875 84.04273223876953 102526.0625 84.04442596435547 5776616.0 84.08081817626953 3266400.5 86.99749755859375 78726.0 88.07573699951172 3818972.25 95.06047058105469 1292332.5 96.40811920166016 69803.28125 97.07605743408203 713150.75 98.06012725830078 429819.25 101.07105255126953 637771.3125 102.0550308227539 358428.6875 102.28517150878906 79097.5078125 110.07131958007812 248710.21875 112.08706665039062 3035989.75 113.07110595703125 573367.9375 114.05522918701172 127235.9453125 114.10269165039062 1067883.375 115.0866928100586 2110069.25 116.07075500488281 2190272.75 117.615478515625 96799.609375 124.41534423828125 74672.859375 125.05012512207031 85984.7890625 129.0659637451172 204958.03125 129.10238647460938 1798684.875 130.05001831054688 1814796.5 130.08642578125 143751.15625 130.0975799560547 786904.4375 137.75315856933594 87914.7421875 140.08197021484375 266295.84375 140.1071319580078 121243.0234375 141.06605529785156 85984.859375 147.0765380859375 1295339.5 154.06129455566406 210389.828125 154.08639526367188 133726.109375 157.10853576660156 120951.921875 158.09254455566406 1634474.125 167.11798095703125 212881.796875 171.11285400390625 264553.90625 175.11904907226562 3501996.5 177.83436584472656 88157.390625 180.11326599121094 85720.0 180.68017578125 90251.234375 181.09686279296875 129234.4375 181.13343811035156 128103.6328125 182.12881469726562 336075.96875 183.1127166748047 83617.5703125 185.12863159179688 669714.6875 186.11257934570312 842807.5 191.0611572265625 98599.2734375 196.14939880371094 80571.921875 199.10791015625 1018150.875 199.1442108154297 91336.1640625 208.1080322265625 104522.3828125 210.12387084960938 341827.9375 215.5796661376953 78901.3046875 227.10289001464844 222198.78125 227.1504364013672 1623622.25 228.13424682617188 426825.4375 245.16098022460938 4493881.5 247.61468505859375 87863.3828125 252.0982666015625 206781.15625 269.12457275390625 243272.75 276.34051513671875 94219.015625 286.1513671875 140406.125 328.1985168457031 221054.828125 339.1668395996094 135611.875 356.19354248046875 522137.78125 356.2293395996094 302401.28125 368.052490234375 74901.6328125 373.2196044921875 22525968.0 373.25579833984375 5612514.5 374.203857421875 174508.125 400.5176086425781 78987.0390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK6 PEPMASS=302.182251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H23N5O4/c1-2-4-9(18)17-8(5-3-6-15-12(13)14)11(21)16-7-10(19)20/h8H,2-7H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)/t8-/m0/s1 INCHIAUX=RXMXVUZNTBEJSH-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK6 SCANS=741 ADDUCT=[M+H]+ EXACTMASS=301.175 FORMULA=C12H23N5O4 SPLASH=splash10-0uk9-9727000000-af124a1a78ada70f67e2 MS2_EXPLAINED_INTENSITY=0.6975 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.58100128173828 14371.201171875 55.0543212890625 30244.615234375 60.05571746826172 156647.078125 66.65092468261719 16494.375 68.04949951171875 30618.4453125 68.58658599853516 15887.9892578125 70.0652084350586 2703214.5 71.04923248291016 469668.96875 72.08086395263672 395717.0 76.03937530517578 66729.1484375 77.2917251586914 16699.083984375 80.91790008544922 15890.21875 81.73687744140625 17813.861328125 82.3484115600586 20089.427734375 84.04444885253906 50493.5859375 84.08086395263672 161244.09375 85.03976440429688 26341.310546875 85.07610321044922 21893.99609375 85.81257629394531 15710.2421875 86.09647369384766 51821.84765625 87.0553970336914 164364.9375 87.09978485107422 31965.302734375 88.07577514648438 781323.5625 95.06048583984375 562900.3125 95.06244659423828 24547.96875 97.07615661621094 317169.1875 98.0293197631836 16555.16015625 98.06014251708984 125019.59375 99.14513397216797 16527.88671875 100.05066680908203 54730.78125 100.07579803466797 87904.3046875 104.37190246582031 16258.8857421875 110.06013488769531 56595.55859375 110.61243438720703 15244.0302734375 112.08709716796875 756143.6875 113.07112121582031 166489.71875 114.10276794433594 198413.09375 115.0867919921875 643327.0625 115.3243408203125 15097.787109375 116.07080078125 299022.125 127.08684539794922 84745.140625 128.07081604003906 144989.046875 129.1024627685547 66594.390625 129.13710021972656 17848.72265625 130.09764099121094 172428.796875 133.06089782714844 30472.958984375 134.42930603027344 15940.1083984375 134.9251251220703 14256.4765625 139.65756225585938 14165.7646484375 140.0821533203125 95594.1796875 140.1071014404297 37977.22265625 141.10252380371094 27585.107421875 146.59375 15101.4345703125 152.07093811035156 26477.6953125 152.08209228515625 51375.515625 155.08175659179688 43306.94921875 156.0657501220703 150153.890625 157.1085968017578 22273.17578125 158.09266662597656 351586.03125 158.11782836914062 31429.390625 167.11805725097656 56458.93359375 168.10211181640625 18415.873046875 169.10853576660156 32083.44921875 169.22323608398438 18486.5234375 172.10816955566406 123641.296875 173.09231567382812 232563.65625 175.11924743652344 265996.90625 182.12892150878906 124034.1953125 185.09246826171875 110812.890625 185.12879943847656 129512.921875 186.1127471923828 93711.984375 198.0872802734375 61033.80078125 201.45687866210938 18959.14453125 207.57183837890625 18570.607421875 210.1239776611328 441141.40625 214.09104919433594 17799.228515625 215.11422729492188 338547.59375 225.12353515625 24271.787109375 227.1505889892578 415022.8125 228.13430786132812 47283.9765625 232.14051818847656 32356.392578125 239.13946533203125 46622.93359375 242.1501007080078 35346.82421875 243.13436889648438 192190.4375 245.1609649658203 316962.59375 283.8382263183594 16299.3525390625 284.1720886230469 60271.26171875 285.1558837890625 71391.1484375 302.1606140136719 22370.716796875 302.1826171875 5107619.5 302.2060241699219 48548.44921875 311.4388732910156 16722.439453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK7 PEPMASS=302.182312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H23N5O4/c1-2-4-9(18)17-8(5-3-6-15-12(13)14)11(21)16-7-10(19)20/h8H,2-7H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)/t8-/m0/s1 INCHIAUX=RXMXVUZNTBEJSH-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK7 SCANS=653 ADDUCT=[M+H]+ EXACTMASS=301.175 FORMULA=C12H23N5O4 SPLASH=splash10-0udi-9728000000-df9a13272c2b3f14f448 MS2_EXPLAINED_INTENSITY=0.6777 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.155513763427734 37735.39453125 54.8005485534668 33265.3046875 55.05429458618164 49537.87890625 56.23116683959961 36579.36328125 60.05569839477539 332298.0 61.02044677734375 35714.4375 62.970401763916016 43161.75390625 68.04952239990234 60093.828125 68.34564971923828 33937.35546875 70.06517791748047 5031311.5 71.0491943359375 1006903.5625 72.0555419921875 54660.4140625 72.08081817626953 569595.5 73.48050689697266 43490.40625 74.63956451416016 38531.796875 76.03931427001953 146202.75 77.1952896118164 33346.34375 78.62738800048828 32093.826171875 84.0807876586914 143687.015625 85.03963470458984 86041.0390625 85.07610321044922 50446.36328125 88.07574462890625 1648161.75 94.31773376464844 31550.08203125 95.0604476928711 1211145.0 95.73856353759766 33396.41796875 97.07611846923828 462276.65625 97.69661712646484 31738.748046875 98.06007385253906 256676.28125 99.17549133300781 37161.28515625 100.05060577392578 95407.5390625 100.07581329345703 130616.4609375 102.09149932861328 57871.37109375 107.6707534790039 42801.7421875 110.05999755859375 194142.171875 112.0870590209961 1548349.25 113.07100677490234 250505.1875 114.10273742675781 379112.6875 115.08673095703125 1279903.875 115.0893325805664 45801.53515625 116.07078552246094 574359.9375 116.413818359375 38707.42578125 125.73477935791016 35346.453125 127.0866928100586 121115.609375 128.07077026367188 284096.875 129.1023712158203 102143.4375 130.09767150878906 316172.75 133.4346160888672 39856.203125 137.9106903076172 40265.75390625 139.52719116210938 43043.06640625 140.08181762695312 189839.34375 140.10736083984375 76007.5234375 142.447265625 35987.54296875 144.06907653808594 38077.4296875 151.78688049316406 37441.8203125 152.0820770263672 65486.16015625 155.08175659179688 62340.90625 156.06570434570312 372404.96875 157.10845947265625 49978.06640625 158.092529296875 664842.0 158.1176300048828 71539.6484375 166.13388061523438 49033.5234375 167.11782836914062 117853.671875 168.1015167236328 40192.22265625 172.1082305908203 228598.484375 173.09226989746094 458326.59375 175.11907958984375 647663.0625 182.1289520263672 245106.96875 185.1284637451172 189793.859375 186.11251831054688 142530.34375 197.10345458984375 73218.53125 197.12933349609375 41444.375 198.08746337890625 137656.078125 207.654052734375 36222.11328125 210.12388610839844 997387.6875 215.11407470703125 641829.375 227.15048217773438 681112.875 228.13414001464844 81172.59375 232.14053344726562 47161.04296875 242.15045166015625 53748.73046875 243.13414001464844 305221.34375 245.16107177734375 577329.1875 259.940185546875 33364.60546875 267.1455383300781 104728.796875 268.12957763671875 42672.234375 284.1717834472656 76414.4921875 285.15582275390625 144121.0625 302.1426696777344 47079.6328125 302.1825256347656 10321249.0 302.19158935546875 82315.1953125 302.20501708984375 67444.0546875 327.9946594238281 39428.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK8 PEPMASS=382.219642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK8 SCANS=14326 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-01qa-5925000000-0aa62bd2f4fad0983c28 MS2_EXPLAINED_INTENSITY=0.7057 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.79043197631836 2480.481201171875 57.88214111328125 2449.554443359375 58.20326232910156 2487.9794921875 58.29262161254883 2406.69775390625 58.646484375 2360.00439453125 59.54143142700195 2634.50244140625 60.05567932128906 10541.52734375 62.57017517089844 2745.475830078125 62.7109375 2942.31494140625 66.4148941040039 2861.1142578125 67.19454193115234 2738.398193359375 70.06513214111328 96984.5 71.04914855957031 4928.23193359375 71.69835662841797 2728.14208984375 71.9355239868164 3168.9267578125 72.08081817626953 17493.42578125 73.55673217773438 2837.70556640625 83.06037902832031 10818.70703125 88.0757064819336 18877.212890625 88.79142761230469 2724.37939453125 93.04470825195312 7670.51220703125 95.06041717529297 24816.111328125 97.07600402832031 14251.724609375 104.51810455322266 2822.571044921875 104.69892120361328 2791.634521484375 108.90744018554688 2824.515869140625 110.07136535644531 182849.125 112.08695983886719 25997.787109375 113.07101440429688 5541.5634765625 114.10263061523438 14205.8134765625 115.0866470336914 28819.005859375 116.07074737548828 13835.9013671875 130.09751892089844 10418.6435546875 131.6836700439453 2813.420654296875 135.6348419189453 2872.65380859375 140.10707092285156 3568.259521484375 156.0768585205078 29912.921875 158.0924072265625 19749.529296875 163.74365234375 3177.203125 164.920654296875 5205.36865234375 175.1189422607422 33263.1484375 177.48202514648438 2768.251708984375 180.1129913330078 10132.390625 184.63003540039062 3154.498779296875 185.1286163330078 7212.60107421875 186.1127166748047 13570.4990234375 227.15040588378906 22911.9921875 228.13473510742188 4822.49072265625 245.1609649658203 89437.7578125 272.7704772949219 3350.80029296875 334.4229736328125 2723.857666015625 343.26055908203125 2815.77392578125 361.1708679199219 2770.149169921875 365.1928405761719 6833.08056640625 382.2198181152344 220567.703125 383.0713195800781 3089.5576171875 385.05047607421875 2881.913818359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWK9 PEPMASS=382.219706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWK9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWK9 SCANS=637 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-01q9-3925000000-9fd2cbb7cdc215fcda71 MS2_EXPLAINED_INTENSITY=0.7528 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.83246612548828 29492.09765625 59.9248046875 25800.603515625 60.05568313598633 355097.4375 68.04948425292969 37530.3984375 70.0651626586914 2682898.75 71.04920196533203 252264.734375 72.080810546875 453578.25 77.97162628173828 30565.501953125 81.04479217529297 31417.6328125 83.0604019165039 273116.625 84.12089538574219 31294.138671875 85.07605743408203 45170.05859375 86.01583862304688 30334.9375 87.09149169921875 29893.689453125 88.07571411132812 378016.28125 93.04475402832031 204625.953125 95.06041717529297 735909.625 97.07605743408203 310757.25 98.06004333496094 37406.4375 98.80293273925781 26708.580078125 100.70113372802734 26917.3984375 110.07136535644531 5815447.0 112.08699798583984 900802.25 113.07110595703125 117908.734375 114.1026840209961 412178.03125 115.08670043945312 662165.5625 116.07073974609375 509155.125 123.05533599853516 28674.6015625 129.10238647460938 31547.21484375 129.30953979492188 30582.177734375 129.74969482421875 27385.669921875 130.09754943847656 317834.71875 136.94239807128906 29710.865234375 139.3187713623047 28644.310546875 140.08197021484375 76722.3984375 140.10691833496094 35678.86328125 142.12261962890625 46161.984375 156.0768585205078 984902.8125 157.1084747314453 64396.78125 158.09251403808594 721315.9375 159.076171875 43745.7265625 162.10260009765625 31080.93359375 167.11805725097656 102425.2578125 175.11903381347656 1247362.125 180.1132354736328 519640.34375 182.81716918945312 32570.724609375 183.44190979003906 27731.384765625 185.12850952148438 254759.359375 186.11256408691406 474474.9375 196.3927459716797 28527.625 197.8216094970703 25810.392578125 207.12379455566406 38386.24609375 208.10816955566406 261878.875 210.12388610839844 46476.12890625 217.10850524902344 56774.015625 227.1504364013672 649851.1875 228.13433837890625 297128.96875 245.1609344482422 3019223.75 251.32240295410156 29990.51953125 277.1405334472656 41374.78125 284.3542175292969 26997.9765625 297.72760009765625 30454.814453125 322.1877746582031 55436.30078125 347.18292236328125 57038.3046875 364.2097473144531 136740.84375 365.1934509277344 335894.46875 372.9148254394531 31166.041015625 382.21990966796875 7445005.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKA PEPMASS=346.197327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 3; isobaric peaks in run: 1) [M+H-2H2O]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKA SCANS=729 ADDUCT=[M+H-2H2O]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-0032-8913000000-f8ac9d8c24b19406f2a8 MS2_EXPLAINED_INTENSITY=0.7785 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.08732223510742 35437.51953125 55.80132293701172 39843.00390625 56.0495491027832 372755.5625 56.693580627441406 37204.66015625 59.1087760925293 36444.640625 59.3251953125 39881.36328125 60.05569076538086 344043.75 61.07674026489258 40015.40234375 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217.1551055908203 44496.8828125 227.1504364013672 320224.6875 228.13462829589844 144367.546875 229.13363647460938 45234.4375 245.16102600097656 1393414.875 258.14508056640625 55534.8359375 258.1563415527344 95839.34375 259.1405029296875 80320.7734375 276.1552429199219 60758.23046875 284.1718444824219 50672.8125 302.18212890625 50728.6953125 311.17193603515625 110852.2890625 316.069091796875 36598.828125 328.18719482421875 87870.6953125 328.1985778808594 118123.453125 346.1812438964844 75816.0625 346.1972351074219 1590076.25 346.2090759277344 5690517.0 346.2362976074219 92639.4296875 346.252197265625 195176.265625 348.710693359375 44050.73828125 354.1328430175781 35975.71875 362.5149230957031 45915.51171875 363.84185791015625 38528.625 367.0030517578125 36041.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKB PEPMASS=358.244887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N5O4/c1-4-7-12(22)20-11(8-6-9-19-16(17)18)14(23)21-13(15(24)25)10(3)5-2/h10-11,13H,4-9H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/t10-,11-,13-/m0/s1 INCHIAUX=XGJMXNGUWOQVFF-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKB SCANS=672 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4i-9637000000-a00ba8658458dce919e8 MS2_EXPLAINED_INTENSITY=0.6956 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05437469482422 75169.921875 56.35356521606445 62520.34765625 60.05569839477539 1227616.25 61.70975112915039 67411.125 65.66360473632812 67787.9140625 68.04949188232422 120094.40625 69.06996154785156 405719.34375 70.065185546875 9572528.0 71.0492172241211 1086483.125 71.32423400878906 65717.4296875 72.08084869384766 1234602.875 76.78959655761719 55766.6796875 80.04959106445312 75275.953125 84.38259887695312 67277.7890625 85.07598876953125 67034.390625 86.09647369384766 10349164.0 88.0739517211914 75227.8515625 88.07435607910156 36526.828125 88.07574462890625 2390173.5 88.07752227783203 85560.6171875 90.51847076416016 58208.66796875 92.32814025878906 61093.59375 95.06045532226562 1895964.625 97.07611083984375 788965.625 98.06011199951172 330360.9375 110.07139587402344 523271.96875 110.96109771728516 60205.77734375 111.0685043334961 102817.7421875 111.07474517822266 252418.015625 112.0870590209961 2959588.75 113.07110595703125 440034.09375 114.10272216796875 956499.875 115.08673858642578 2267674.75 116.07076263427734 2102780.75 130.09767150878906 924330.6875 130.9106903076172 66416.6328125 131.1181182861328 65228.26953125 132.10205078125 345414.46875 133.0973663330078 108003.0390625 140.0819091796875 300309.15625 140.10711669921875 199315.375 142.12266540527344 104197.8046875 143.7268524169922 55639.7578125 152.52798461914062 60223.98828125 156.11325073242188 103153.4609375 156.13841247558594 1329367.25 156.14230346679688 101468.234375 158.09255981445312 2112509.25 164.1182861328125 62884.6796875 166.13412475585938 96244.9375 167.11805725097656 199871.625 169.2577667236328 70876.421875 169.42605590820312 69252.71875 175.11911010742188 3524110.25 180.1131591796875 120446.8359375 182.1289520263672 264683.09375 183.14942932128906 156188.921875 184.13340759277344 761514.8125 185.12872314453125 510820.875 186.11260986328125 929250.125 194.52096557617188 62080.91015625 203.1396942138672 86675.2109375 209.11181640625 143391.609375 210.1238555908203 791187.5 210.943115234375 74193.265625 212.12867736816406 80961.34375 225.1712188720703 196206.5625 227.1504364013672 1016894.1875 228.13441467285156 687954.875 228.1710205078125 76621.3046875 229.1549530029297 143333.9375 245.1610107421875 7223348.5 271.17694091796875 375203.40625 299.19708251953125 181983.953125 340.2346496582031 156766.890625 341.218994140625 134263.296875 358.21673583984375 157219.109375 358.2336730957031 75305.0703125 358.2451171875 25699356.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKC PEPMASS=373.255696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKC SCANS=14282 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00e9-9515000000-22cec1cb7a925f3188e3 MS2_EXPLAINED_INTENSITY=0.6665 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.087154388427734 2905.673095703125 52.6484375 2588.9775390625 54.81508255004883 2443.15478515625 55.486637115478516 2595.839111328125 60.055633544921875 13385.7236328125 62.23935317993164 3504.95361328125 63.59104537963867 2973.581298828125 67.99310302734375 3403.77099609375 69.00682830810547 3159.791015625 69.90029907226562 2548.458740234375 70.06514739990234 94475.921875 71.04915618896484 8326.533203125 72.08075714111328 4798.8857421875 79.22074890136719 2763.8505859375 83.5521240234375 2740.31884765625 84.0807876586914 157529.609375 88.07575225830078 15057.6015625 89.0713119506836 2572.801025390625 93.85014343261719 3073.972412109375 95.06034088134766 10692.8720703125 95.18492889404297 2620.6650390625 97.07596588134766 5928.40869140625 112.08699035644531 23064.796875 114.10264587402344 6184.5361328125 115.0866928100586 15074.9091796875 116.07068634033203 15448.8671875 122.27906799316406 2923.93994140625 126.46698760986328 2834.748779296875 129.1023712158203 57208.71875 130.08633422851562 7524.32275390625 130.09759521484375 9205.3115234375 158.09251403808594 14757.5517578125 163.94618225097656 3009.469482421875 175.11900329589844 35378.60546875 185.1285858154297 4389.37548828125 186.1122283935547 6226.8857421875 187.77818298339844 2634.802490234375 199.14430236816406 3334.087646484375 200.71963500976562 2839.53369140625 217.8924560546875 2755.76416015625 227.15052795410156 5605.56396484375 228.13388061523438 3302.985107421875 245.16091918945312 38245.33203125 250.00119018554688 2834.206298828125 284.8489685058594 3146.326904296875 311.5293273925781 3382.9716796875 338.4892883300781 3070.73974609375 356.2297058105469 7453.48583984375 368.9909973144531 3004.4892578125 373.22125244140625 3321.344970703125 373.255859375 210953.078125 400.5982666015625 3049.5791015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKD PEPMASS=373.255859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKD SCANS=649 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00di-9727000000-13c0f491bc49ff63899f MS2_EXPLAINED_INTENSITY=0.6936 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.97178268432617 70398.6484375 51.16643524169922 66700.359375 54.34876251220703 68619.90625 56.049503326416016 123144.8984375 57.95364761352539 68738.984375 60.055694580078125 887504.0625 61.863773345947266 74273.1328125 64.48228454589844 63289.19140625 66.2265625 74369.1640625 68.04962158203125 71074.65625 70.06517791748047 8784305.0 70.06703186035156 81866.8515625 70.06743621826172 57314.6015625 71.04916381835938 716286.9375 72.08081817626953 918529.375 74.02381134033203 91630.65625 82.0651626586914 92803.0625 83.06043243408203 1203286.125 84.0427017211914 90156.8203125 84.04443359375 6064416.5 84.08081817626953 1976086.625 88.07575225830078 3561501.25 89.78730010986328 77001.6640625 91.6659927368164 73911.1875 93.26311492919922 80169.5625 95.05868530273438 100780.15625 95.06045532226562 1199458.125 97.07611846923828 668921.6875 98.06014251708984 405708.0 101.07103729248047 791155.0 102.05500793457031 180069.421875 109.802001953125 64466.609375 110.0714340209961 513747.15625 110.17990112304688 70769.2421875 112.0870590209961 2676548.25 112.6116943359375 71392.21875 113.0711669921875 592133.3125 114.10271453857422 857442.1875 115.08430480957031 125012.8515625 115.08674621582031 2043639.625 115.08931732177734 124143.421875 116.07076263427734 1810020.5 117.67879486083984 79855.7578125 117.69438934326172 68575.7265625 129.06594848632812 352568.625 129.10243225097656 723105.6875 130.05001831054688 1903354.125 130.086181640625 69709.2578125 130.09762573242188 960791.1875 132.4984893798828 67974.765625 133.0971221923828 116026.1953125 133.3880157470703 69741.2578125 136.36767578125 67684.5 138.9981231689453 64555.25390625 139.0867919921875 102945.625 140.0818634033203 213041.453125 140.10707092285156 90017.875 142.8428955078125 88981.625 147.07656860351562 1334472.25 154.06118774414062 218248.53125 154.08641052246094 137550.8125 154.23155212402344 70171.203125 157.1083526611328 238804.78125 158.09251403808594 1548365.375 167.1178741455078 129357.234375 168.10227966308594 92597.828125 171.11268615722656 157136.90625 175.11907958984375 3072761.0 180.11331176757812 126829.078125 181.09718322753906 160895.421875 182.12890625 247157.8125 185.12876892089844 462465.125 186.1125946044922 618759.8125 192.10504150390625 63090.62109375 199.10792541503906 867193.875 206.09254455566406 70047.5078125 208.10829162597656 313275.5625 210.12388610839844 159588.609375 224.10324096679688 91094.4375 227.10287475585938 281487.5 227.1505889892578 1406161.5 228.13438415527344 439198.28125 240.77830505371094 89880.90625 241.1303253173828 116432.0390625 245.1610107421875 2706345.0 252.09779357910156 156403.171875 268.1407165527344 177659.5 269.12493896484375 216894.1875 269.17401123046875 75360.8828125 280.4262390136719 74126.4921875 286.1507873535156 205089.578125 328.19805908203125 137380.875 337.3468933105469 82060.0234375 355.208984375 128781.7109375 356.193115234375 417092.9375 356.2301330566406 124098.7265625 359.490234375 79757.3125 373.2196044921875 18859364.0 373.2557067871094 3019583.5 374.2034606933594 643681.0 376.2317199707031 72307.359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKE PEPMASS=376.201387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N5O4S/c1-3-5-12(21)19-10(6-4-8-18-15(16)17)13(22)20-11(14(23)24)7-9-25-2/h10-11H,3-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VWACVCUONGEZFU-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKE SCANS=14319 ADDUCT=[M+H]+ EXACTMASS=375.19403 FORMULA=C15H29N5O4S SPLASH=splash10-00b9-9636000000-7b0e0899d4070fb125a6 MS2_EXPLAINED_INTENSITY=0.6149 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.203269958496094 3046.59912109375 55.61903762817383 2777.614013671875 56.04957580566406 3446.0732421875 61.81459045410156 2881.9951171875 63.2888298034668 2748.87744140625 70.06517791748047 68366.6484375 71.0491714477539 12950.9638671875 72.0808334350586 9614.248046875 74.23751831054688 2844.220947265625 80.19971466064453 2517.008544921875 85.23400115966797 3416.885009765625 88.0757064819336 17795.6953125 90.60894775390625 3086.553955078125 90.97683715820312 4213.55078125 91.07561492919922 2501.162841796875 95.06044006347656 14961.04296875 96.1788330078125 3151.577392578125 97.07612609863281 6157.654296875 104.05301666259766 3587.0537109375 105.06978607177734 3211.993896484375 107.16712188720703 3206.92431640625 112.08702087402344 25915.4296875 113.0712890625 3532.426025390625 113.55935668945312 2706.943359375 114.10291290283203 3981.570068359375 115.08436584472656 2727.721923828125 115.08671569824219 14696.1181640625 116.0708999633789 4243.9228515625 117.22479248046875 2855.03466796875 118.39222717285156 2891.16943359375 130.09765625 5405.123046875 150.05862426757812 6709.70166015625 151.08444213867188 3004.063720703125 153.37672424316406 2554.184814453125 155.80967712402344 2756.447021484375 158.0926971435547 6773.07373046875 173.9696807861328 2884.7001953125 175.11904907226562 4265.357421875 175.71812438964844 2719.44482421875 177.73194885253906 3153.581787109375 178.05897521972656 3675.881103515625 186.11302185058594 5245.919921875 210.12413024902344 7870.6064453125 227.15093994140625 7414.4521484375 228.1348419189453 4078.115234375 239.1371307373047 5168.203125 245.1609649658203 35989.71875 250.73031616210938 2979.427490234375 261.17718505859375 3349.79248046875 273.32427978515625 2754.728759765625 289.13360595703125 3466.115966796875 350.3434143066406 3033.83154296875 362.8036804199219 3029.038330078125 376.20196533203125 109662.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKF PEPMASS=376.201405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N5O4S/c1-3-5-12(21)19-10(6-4-8-18-15(16)17)13(22)20-11(14(23)24)7-9-25-2/h10-11H,3-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VWACVCUONGEZFU-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKF SCANS=1133 ADDUCT=[M+H]+ EXACTMASS=375.19403 FORMULA=C15H29N5O4S SPLASH=splash10-00b9-9737000000-ee879ece60ed743123aa MS2_EXPLAINED_INTENSITY=0.7071 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.90868377685547 8868.154296875 53.92470932006836 9183.4853515625 56.0495491027832 89430.203125 57.3689079284668 9194.912109375 57.88475036621094 8823.6416015625 59.12151336669922 8495.5146484375 60.05570602416992 80741.1328125 60.08995819091797 9212.7294921875 60.30791473388672 9587.619140625 61.01072311401367 82343.3515625 61.350318908691406 10376.890625 68.04950714111328 26982.642578125 70.06517028808594 1549512.75 70.7062759399414 7485.25341796875 71.04918670654297 217369.53125 71.06851959228516 9378.6767578125 71.29890441894531 8092.224609375 71.65135955810547 9664.435546875 72.08081817626953 174666.859375 72.44568634033203 8623.625 74.91551971435547 9993.4169921875 75.0263671875 17139.603515625 77.72749328613281 9361.939453125 84.0444107055664 24188.712890625 84.080810546875 63226.15625 84.58524322509766 9380.34765625 85.07603454589844 32929.6953125 87.09174346923828 14059.52734375 88.07573699951172 389211.1875 95.06044006347656 381229.0 97.07612609863281 130170.5703125 98.06012725830078 42239.6484375 100.07582092285156 9179.0654296875 100.2811050415039 8353.2275390625 104.05294799804688 152516.40625 110.07135009765625 9891.3291015625 112.08705139160156 570417.4375 113.0710678100586 95414.2890625 114.10269165039062 100006.109375 115.08672332763672 375690.84375 116.07073211669922 130306.015625 122.96024322509766 9013.9130859375 129.1023406982422 32596.783203125 130.09756469726562 88833.3046875 131.7670135498047 8944.189453125 133.03182983398438 95817.078125 136.07574462890625 9774.15625 137.78347778320312 9411.8447265625 139.12322998046875 14603.37109375 140.0819854736328 50031.93359375 140.10731506347656 23867.705078125 140.55746459960938 8359.0390625 150.0583953857422 126133.8515625 151.70411682128906 9922.85546875 153.1024627685547 31337.5234375 155.61793518066406 9294.365234375 157.10848999023438 10465.8349609375 157.38653564453125 9067.2919921875 158.092529296875 221295.171875 159.0766143798828 13942.0751953125 162.42901611328125 8983.017578125 167.11793518066406 29278.736328125 170.5100860595703 9472.78515625 171.07638549804688 14741.462890625 175.1190643310547 146823.734375 178.05886840820312 27235.478515625 182.1288604736328 36946.6015625 185.12850952148438 95108.71875 186.11257934570312 142222.09375 210.12388610839844 138503.65625 227.14356994628906 5914.34912109375 227.15042114257812 210170.140625 228.13442993164062 88193.921875 239.13690185546875 29582.75390625 245.16098022460938 916874.375 246.1273651123047 12669.1708984375 247.11175537109375 10180.3193359375 248.10037231445312 14060.4775390625 289.1331481933594 57335.77734375 311.8121032714844 9542.45703125 317.153076171875 21479.150390625 320.16473388671875 9278.8125 339.1235046386719 8557.53125 341.1643371582031 16411.05078125 354.4793701171875 8593.2041015625 358.1930847167969 9387.2158203125 359.1750793457031 35023.62890625 368.6396789550781 8518.271484375 376.16082763671875 20087.48046875 376.20166015625 2772617.5 376.26287841796875 14559.564453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKG PEPMASS=392.229277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O4/c1-2-7-16(25)23-14(10-6-11-22-19(20)21)17(26)24-15(18(27)28)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=ZIOPIMIMRSHMDY-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKG SCANS=678 ADDUCT=[M+H]+ EXACTMASS=391.22195 FORMULA=C19H29N5O4 SPLASH=splash10-00dl-5926000000-9607286bd143f3fd0403 MS2_EXPLAINED_INTENSITY=0.698 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.91477584838867 39778.1953125 56.049560546875 71424.3125 60.05569839477539 671063.1875 60.871726989746094 38727.36328125 63.540771484375 34959.05859375 64.87615966796875 32416.853515625 68.0496597290039 41519.09765625 70.0652084350586 5368490.0 70.0732650756836 32783.26953125 71.04925537109375 564413.9375 71.97990417480469 33112.8828125 72.08084869384766 536181.625 81.66851043701172 35242.08984375 84.95553588867188 44267.28125 87.05535888671875 116846.84375 88.03936004638672 193948.171875 88.0757827758789 1138885.625 91.05432891845703 94523.8828125 93.06993865966797 48736.6953125 95.06047821044922 787611.4375 96.04428100585938 37090.9375 97.07614135742188 334989.6875 98.06012725830078 115270.859375 98.42935943603516 33339.1328125 103.05435943603516 148958.421875 103.72616577148438 34254.02734375 104.0529556274414 108019.109375 110.07345581054688 43896.2578125 110.30538940429688 35868.953125 112.08709716796875 1471659.375 113.07111358642578 242472.875 114.10270690917969 348754.9375 115.0867691040039 1098772.25 116.0707778930664 987972.9375 116.0732650756836 76496.8671875 118.06527709960938 134761.71875 120.08097839355469 8250029.5 130.09764099121094 425767.4375 131.04928588867188 45742.25 133.0318145751953 50864.60546875 137.39508056640625 42208.4765625 140.08200073242188 120930.078125 140.10707092285156 49454.57421875 150.05841064453125 204364.640625 151.0616455078125 55626.69140625 157.1084747314453 45455.3203125 158.0926055908203 1043917.5625 166.08639526367188 330378.84375 167.1181182861328 119140.171875 175.11915588378906 1619256.875 175.12318420410156 25439.111328125 182.1289520263672 123657.7109375 185.09210205078125 73280.4453125 185.12869262695312 198463.8125 186.075927734375 46810.94140625 186.11273193359375 388843.15625 190.09771728515625 80376.5546875 190.12281799316406 345625.53125 195.01321411132812 33665.19140625 207.11317443847656 54247.47265625 210.12411499023438 285527.5625 213.49143981933594 35446.796875 217.13375854492188 84796.953125 218.11776733398438 323646.5 227.15048217773438 557949.1875 228.13462829589844 302725.65625 232.48867797851562 45221.08203125 238.01524353027344 32712.15234375 245.1611328125 2276581.5 262.15545654296875 65023.44140625 288.13525390625 55386.359375 305.16119384765625 163190.21875 328.1986999511719 68964.2109375 333.1817932128906 68484.6171875 373.04229736328125 46847.26953125 374.2191467285156 142875.9375 392.1957702636719 213658.140625 392.2296447753906 12729726.0 393.23297119140625 69258.671875 408.3689270019531 45135.06640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKH PEPMASS=346.208588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N5O5/c1-3-5-10(21)18-9(6-4-7-17-14(15)16)12(22)19-11(8(2)20)13(23)24/h8-9,11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,11+/m1/s1 INCHIAUX=YUKXPQXDHVZWLI-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKH SCANS=897 ADDUCT=[M+H]+ EXACTMASS=345.20122 FORMULA=C14H27N5O5 SPLASH=splash10-003s-8913000000-81af7951c870fb461356 MS2_EXPLAINED_INTENSITY=0.7546 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.42757797241211 20185.162109375 52.225650787353516 18763.046875 53.59616470336914 18852.416015625 55.86875534057617 20931.93359375 56.04956817626953 254835.859375 59.242733001708984 19463.056640625 59.434226989746094 18835.978515625 60.05570983886719 223406.140625 62.55561447143555 20616.802734375 64.78466796875 20204.205078125 69.03359985351562 32410.140625 69.06993103027344 57110.96484375 70.06522369384766 1739999.25 71.04923248291016 365767.6875 72.08084869384766 156978.578125 73.36724853515625 20188.73046875 74.06013488769531 539436.4375 75.4474105834961 23616.890625 79.5818862915039 20300.578125 82.04693603515625 22264.6640625 83.06050109863281 94166.5703125 84.04447174072266 841317.125 84.08085632324219 4713161.0 85.0478744506836 94931.96875 85.06490325927734 28037.74609375 85.07621002197266 38152.9453125 85.077880859375 48748.85546875 85.084228515625 596438.4375 85.08692169189453 24496.26953125 85.81230163574219 21486.240234375 87.09171295166016 23556.2265625 88.07579803466797 354329.59375 89.07928466796875 26395.8046875 89.52501678466797 19431.341796875 94.11519622802734 18834.765625 95.04934692382812 24278.919921875 95.06049346923828 195215.265625 96.08077239990234 20333.951171875 97.07613372802734 106497.59375 98.09669494628906 36124.0546875 101.07107543945312 77233.4765625 101.10748291015625 75473.4609375 102.05509948730469 533536.3125 102.17168426513672 19836.083984375 111.09182739257812 33440.15625 112.07588958740234 140592.34375 112.08711242675781 460590.375 113.07125091552734 121612.3046875 113.07942962646484 19437.435546875 114.05516052246094 37625.984375 114.10274505615234 86134.21875 115.0867919921875 356568.03125 116.07083892822266 378894.1875 116.2791976928711 22576.498046875 118.38033294677734 19785.48046875 120.06568908691406 36389.359375 126.09162139892578 57414.21484375 127.08694458007812 25572.083984375 129.1024627685547 3688441.25 130.050048828125 247851.78125 130.0864715576172 296394.5 130.09738159179688 153101.3125 130.1058349609375 583462.0625 130.10874938964844 37038.64453125 130.93331909179688 21499.1328125 131.05355834960938 24434.416015625 131.08981323242188 71541.0859375 136.99337768554688 21854.060546875 140.08206176757812 31815.587890625 140.1072998046875 40314.19921875 141.1024627685547 29201.015625 141.79054260253906 23573.361328125 144.10214233398438 25170.734375 147.07664489746094 257934.03125 147.11302185058594 526148.625 148.0605926513672 62015.25390625 148.07379150390625 21281.63671875 148.07992553710938 38861.8984375 148.11013793945312 30739.642578125 148.1163787841797 113007.453125 154.08628845214844 52769.1328125 154.12295532226562 87745.3125 158.0925750732422 444191.65625 170.23471069335938 23153.068359375 171.1130828857422 58358.21875 172.09695434570312 74266.4453125 175.119140625 365401.46875 181.1337432861328 170596.609375 182.1289825439453 29445.87109375 182.13719177246094 46995.52734375 185.12875366210938 69832.4453125 186.11282348632812 119579.5625 190.2594451904297 21057.70703125 199.10806274414062 83772.6015625 199.14437866210938 1010993.3125 200.092041015625 72366.3203125 200.11146545410156 40042.125 200.1476593017578 208436.203125 206.8426971435547 27088.826171875 210.12399291992188 63624.37109375 217.15496826171875 27647.076171875 224.10324096679688 42492.04296875 227.1505126953125 129980.6875 228.13473510742188 61400.40234375 237.4366455078125 20424.51171875 241.12939453125 33488.21484375 245.1610870361328 692059.125 258.156494140625 177959.03125 259.14044189453125 50640.9765625 275.0539245605469 19215.310546875 282.8216247558594 23008.9765625 284.1717834472656 36349.171875 287.1614074707031 25145.009765625 294.1464538574219 21792.85546875 311.1717529296875 120654.9765625 321.9967041015625 21553.892578125 328.1867980957031 61950.32421875 328.1983642578125 191943.796875 328.2422790527344 29585.029296875 346.1721496582031 23137.87109375 346.19720458984375 696340.375 346.2088317871094 3376807.0 346.2535400390625 503244.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKI PEPMASS=328.19812 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N5O5/c1-3-5-10(21)18-9(6-4-7-17-14(15)16)12(22)19-11(8(2)20)13(23)24/h8-9,11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,11+/m1/s1 INCHIAUX=YUKXPQXDHVZWLI-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKI SCANS=1129 ADDUCT=[M-H2O+H]+ EXACTMASS=345.20122 FORMULA=C14H27N5O5 SPLASH=splash10-00b9-9718000000-3d414af1568fc19936fc MS2_EXPLAINED_INTENSITY=0.628 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.307647705078125 5330.11083984375 55.0543098449707 4742.28076171875 56.049560546875 29783.71484375 56.69808578491211 4832.60302734375 57.033573150634766 5418.4365234375 58.06521224975586 6867.1142578125 60.05573272705078 29042.39453125 61.7684326171875 4353.23291015625 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BEGIN IONS TITLE=GNPS2LIB0000000EWKJ PEPMASS=408.224125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-2-4-16(26)23-14(5-3-10-22-19(20)21)17(27)24-15(18(28)29)11-12-6-8-13(25)9-7-12/h6-9,14-15,25H,2-5,10-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=FUXGTKQWLIIGME-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKJ SCANS=656 ADDUCT=[M+H]+ EXACTMASS=407.21687 FORMULA=C19H29N5O5 SPLASH=splash10-0a4r-4910600000-b9baa3b599012fdb3ffd MS2_EXPLAINED_INTENSITY=0.6894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.28922653198242 44357.44140625 52.944305419921875 42232.1953125 57.93153762817383 44603.39453125 57.96601104736328 46026.5234375 60.055702209472656 825638.875 61.14098358154297 37281.5234375 63.11842346191406 42652.43359375 68.04957580566406 60731.109375 69.043212890625 39046.37890625 69.16443634033203 44296.0546875 69.25584411621094 46383.92578125 70.065185546875 5011238.0 70.06694793701172 48708.19921875 71.04917907714844 405708.0625 72.08084106445312 562536.375 73.39910888671875 39689.578125 74.82655334472656 38926.08203125 75.7547836303711 42569.52734375 82.59990692138672 41003.6484375 84.04436492919922 52013.71484375 85.0284423828125 47174.15625 85.07614135742188 96211.96875 88.07575225830078 676671.1875 91.05431365966797 922563.9375 93.61734771728516 40997.63671875 95.0604476928711 632615.6875 97.07611083984375 359521.0625 98.06006622314453 65962.3984375 103.08422088623047 45715.2890625 107.04924011230469 74128.6953125 108.62664031982422 38341.0234375 108.66934204101562 44833.94921875 112.08706665039062 1439626.375 113.071044921875 224268.203125 114.10266876220703 400824.34375 115.08674621582031 897451.6875 116.07077026367188 964221.125 117.3429946899414 38805.58203125 119.04931640625 998322.9375 119.37383270263672 39871.76953125 120.1642837524414 47409.8203125 123.04410552978516 104982.6796875 123.35816192626953 43883.79296875 129.24411010742188 38064.73046875 130.09767150878906 453328.875 136.07583618164062 8630213.0 140.0819091796875 112701.2734375 140.10707092285156 42936.578125 142.1225128173828 52219.12890625 147.04428100585938 79082.6640625 156.06568908691406 40998.31640625 157.8242950439453 45367.98828125 158.0925750732422 1230502.75 165.0547637939453 211458.140625 167.11782836914062 71700.359375 175.11911010742188 1957597.75 182.08131408691406 213855.421875 182.1289520263672 78860.6640625 185.1285858154297 215150.578125 186.11270141601562 328130.125 206.09280395507812 46524.7890625 206.1177215576172 568099.4375 210.12384033203125 214422.390625 227.15052795410156 362444.15625 228.1346435546875 270183.40625 234.11256408691406 299999.8125 244.92062377929688 44461.0 245.1610107421875 1804744.125 321.15618896484375 152343.640625 390.21405029296875 111857.3515625 391.19830322265625 73671.6640625 408.22442626953125 13620268.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKK PEPMASS=344.229309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O4/c1-4-6-11(21)19-10(7-5-8-18-15(16)17)13(22)20-12(9(2)3)14(23)24/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=IQQBNAXLHXZBDV-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKK SCANS=667 ADDUCT=[M+H]+ EXACTMASS=343.22195 FORMULA=C15H29N5O4 SPLASH=splash10-006x-9637000000-83b15d754d4cfeabd631 MS2_EXPLAINED_INTENSITY=0.6973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.29916000366211 35780.8046875 55.054317474365234 204872.203125 56.049591064453125 45479.390625 59.199913024902344 44767.08203125 60.055721282958984 658116.375 61.14353561401367 43654.34765625 68.04957580566406 81616.2578125 70.06519317626953 6118936.0 71.0492172241211 851359.5 71.06864166259766 39671.22265625 72.08084106445312 5816829.0 84.04434204101562 70725.8515625 84.08080291748047 159828.640625 84.54933166503906 44501.4765625 85.07608032226562 107481.75 85.96742248535156 36948.34375 87.86894989013672 43305.5859375 88.07575988769531 1731469.5 88.0775146484375 74306.390625 88.23165130615234 38371.51953125 89.68953704833984 40417.08984375 90.29113006591797 38091.296875 95.05867004394531 73892.4375 95.06047821044922 1098079.875 97.07610321044922 488605.65625 98.0601806640625 192496.59375 98.09635925292969 66337.8359375 100.13534545898438 39734.8515625 100.7306137084961 33451.2734375 101.86817932128906 40117.66796875 107.67593383789062 36520.01171875 112.08706665039062 1914620.625 113.07103729248047 399240.125 113.12023162841797 43860.5 114.10274505615234 461099.71875 115.08673858642578 1426829.125 116.0707778930664 1079307.5 118.0181655883789 36777.10546875 118.08646392822266 177854.265625 122.4398422241211 41057.73828125 123.07457733154297 33499.55078125 124.11222076416016 98568.046875 125.07115173339844 44216.15234375 129.102294921875 114426.0390625 130.0977020263672 560354.0 131.06422424316406 38033.1015625 132.22166442871094 39139.55859375 133.0973358154297 77047.8984375 140.0819854736328 174963.921875 140.10707092285156 116728.875 141.1387176513672 55519.15234375 142.0974578857422 56905.921875 142.12277221679688 499087.53125 152.10719299316406 72132.609375 157.10858154296875 52452.80078125 158.09259033203125 1174796.75 158.1179962158203 66756.3671875 160.87570190429688 38631.25 167.117919921875 61372.5546875 168.17742919921875 42116.5390625 169.13363647460938 112940.6953125 170.11773681640625 375850.3125 175.1190948486328 1966717.125 182.1289520263672 235276.21875 183.20703125 41566.26171875 185.10350036621094 41399.24609375 185.12855529785156 328023.59375 186.11257934570312 683804.75 193.19349670410156 38712.375 194.1291046142578 52520.59375 198.11236572265625 64843.4296875 210.12393188476562 517087.1875 211.15545654296875 74732.8203125 214.15496826171875 52537.734375 227.15054321289062 461654.4375 228.13436889648438 328668.6875 239.17579650878906 92542.328125 245.1610565185547 4077357.75 254.74281311035156 44108.6015625 257.16107177734375 201608.28125 265.16802978515625 45299.71484375 272.9232177734375 40282.87890625 282.2296447753906 51512.47265625 285.18115234375 139752.828125 289.3131408691406 40905.2734375 326.2193298339844 87250.078125 327.2028503417969 66425.4765625 344.22955322265625 14524588.0 344.2516784667969 109093.484375 344.2565612792969 82105.3046875 345.2134094238281 42361.984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKL PEPMASS=340.161499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H21N5O5/c1-2-3-12(21)18-9(5-11(15)20)13(22)19-10(14(23)24)4-8-6-16-7-17-8/h6-7,9-10H,2-5H2,1H3,(H2,15,20)(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=YRAUCFVKPALILF-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKL SCANS=768 ADDUCT=[M+H]+ EXACTMASS=339.15427 FORMULA=C14H21N5O5 SPLASH=splash10-08fr-2911000000-ddc0ada852a0bbae079b MS2_EXPLAINED_INTENSITY=0.8468 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.06038284301758 12578.93359375 58.71792984008789 11523.73828125 60.16891098022461 11343.2666015625 66.55817413330078 11710.580078125 68.04955291748047 31042.501953125 69.06996154785156 21050.59375 70.02881622314453 125691.8125 70.06515502929688 32879.45703125 71.04918670654297 133134.453125 71.37539672851562 13115.6650390625 81.04483032226562 56337.44921875 82.05268859863281 28081.671875 83.0604248046875 518079.125 84.06376647949219 24373.966796875 85.27499389648438 15374.8994140625 86.09648132324219 447670.21875 86.09815216064453 25140.912109375 87.05352783203125 20943.349609375 87.05533599853516 868213.3125 87.0998306274414 175567.84375 87.10283660888672 17295.017578125 88.03936004638672 152147.71875 89.52174377441406 12749.0927734375 93.04479217529297 354291.875 94.04813385009766 21964.0234375 95.0604476928711 547027.375 96.0638427734375 28945.142578125 98.02381896972656 33335.03125 103.99766540527344 15321.2001953125 107.06023406982422 20374.18359375 108.0557632446289 35683.17578125 109.06361389160156 13149.5078125 110.06629180908203 30762.515625 110.0712890625 7079978.5 110.07659912109375 16907.591796875 110.07759857177734 20236.30078125 110.89092254638672 13625.3017578125 111.05547332763672 47980.69921875 111.06843566894531 133765.453125 111.07477569580078 805978.375 111.07755279541016 22326.814453125 112.0870590209961 22438.611328125 115.05036926269531 32234.310546875 120.75929260253906 13465.79296875 121.0397720336914 14638.60546875 122.0714340209961 39357.1953125 125.45478057861328 12196.505859375 134.07139587402344 17532.5 136.05062866210938 85426.5703125 136.08705139160156 43322.37890625 138.066162109375 13508.427734375 152.25430297851562 13129.3701171875 156.07687377929688 2933596.5 156.13833618164062 19153.275390625 157.07432556152344 57982.23046875 157.08023071289062 393288.90625 157.09725952148438 38288.28515625 157.14169311523438 16468.732421875 162.06629943847656 66635.2265625 165.07708740234375 68021.5234375 166.06117248535156 18923.03125 172.05068969726562 54769.453125 179.09259033203125 17819.158203125 180.11329650878906 799973.5625 181.11660766601562 204770.6875 184.1085205078125 17753.861328125 184.5670623779297 13853.6630859375 185.09219360351562 108766.625 185.13690185546875 13419.4453125 190.06121826171875 318604.0625 191.09292602539062 47564.66796875 192.07666015625 21600.36328125 203.0261993408203 11870.8427734375 207.0878143310547 207695.953125 208.0718536376953 22193.95703125 208.1082305908203 1197892.25 208.11505126953125 12789.4169921875 209.10540771484375 48485.9765625 209.1114501953125 350669.03125 209.4242401123047 16507.5859375 210.23843383789062 11788.822265625 210.25054931640625 12874.21875 213.09866333007812 15281.2373046875 218.0564422607422 18581.677734375 224.11471557617188 14847.6708984375 225.0988311767578 19426.59765625 226.11892700195312 33398.69140625 234.75582885742188 12218.1845703125 235.0830078125 96540.28125 236.066650390625 119391.828125 252.109375 50060.91796875 253.0931396484375 145158.671875 270.12005615234375 68709.765625 270.1646423339844 29432.556640625 277.1297302246094 51259.65625 277.6722412109375 12174.046875 278.16131591796875 24608.46875 295.14013671875 14374.349609375 305.1250305175781 25618.134765625 322.1512145996094 314886.46875 322.1958312988281 31480.83203125 323.122802734375 17488.517578125 323.1352844238281 533433.875 340.1495666503906 34688.62890625 340.16180419921875 1035071.5625 340.184326171875 38293.0703125 340.20660400390625 460737.59375 341.14617919921875 20447.1953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKM PEPMASS=331.197601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H26N4O5/c1-2-5-12(20)17-10(8-11(16)19)13(21)18-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=AYVLCETVEAODDH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKM SCANS=642 ADDUCT=[M+H]+ EXACTMASS=330.19032 FORMULA=C14H26N4O5 SPLASH=splash10-003r-8902000000-6e6511d818119f1b370d MS2_EXPLAINED_INTENSITY=0.8765 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049583435058594 145118.0 56.64848709106445 51772.73046875 56.75654983520508 51127.375 56.97816467285156 48453.01171875 59.097354888916016 45997.49609375 59.35921859741211 46256.5546875 67.05426788330078 134306.59375 69.0699462890625 220605.125 69.094970703125 53681.17578125 70.02877807617188 352832.0 70.065185546875 256980.265625 71.04920196533203 673159.75 72.5574722290039 43658.43359375 74.02375793457031 147232.75 75.49853515625 46828.69921875 80.81210327148438 49720.7578125 83.06046295166016 130781.15625 83.61207580566406 49702.15234375 84.04444885253906 616180.8125 84.08082580566406 12960130.0 84.08411407470703 57465.5546875 85.06481170654297 76374.59375 86.27906036376953 49533.3046875 87.05534362792969 3484688.0 88.03936767578125 975366.5 88.07576751708984 135855.859375 98.02381896972656 122478.078125 100.07868957519531 57378.625 101.07111358642578 78960.9609375 101.10741424560547 272578.25 111.09185028076172 290490.71875 111.54499816894531 49049.89453125 112.0758285522461 232923.90625 115.05030059814453 180743.1875 118.80038452148438 47597.92578125 129.10240173339844 11105165.0 130.05007934570312 318883.5 130.08348083496094 97312.546875 130.08642578125 1219030.875 133.0609130859375 392213.125 136.25021362304688 48093.0703125 139.0867462158203 148375.953125 144.08795166015625 60785.64453125 147.0765380859375 483380.15625 147.1129608154297 2691426.75 154.12290954589844 196016.0625 157.0974578857422 303937.3125 178.81105041503906 54968.34375 181.1336669921875 644536.5625 184.10841369628906 107370.0625 185.09225463867188 956097.6875 198.1241455078125 85363.7578125 199.10797119140625 202594.03125 199.14431762695312 2996633.5 209.09214782714844 158155.25 226.11886596679688 367454.46875 232.74598693847656 55088.3984375 242.8924102783203 53726.2265625 244.12937927246094 76733.28125 247.7401885986328 51476.5546875 261.1558532714844 211431.140625 269.113525390625 122357.546875 288.1449890136719 53673.7734375 288.5760192871094 49943.53515625 295.17645263671875 90887.9921875 296.16082763671875 117468.2265625 312.4945373535156 50917.88671875 313.18731689453125 307474.0 314.1716003417969 516228.5 321.7717590332031 49664.80859375 331.1979064941406 4898980.0 332.1930847167969 84379.5390625 338.36126708984375 57046.52734375 340.20220947265625 50357.44140625 340.482666015625 50415.5234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKN PEPMASS=389.181865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N4O5/c1-2-5-17(25)22-14(9-16(20)24)18(26)23-15(19(27)28)8-11-10-21-13-7-4-3-6-12(11)13/h3-4,6-7,10,14-15,21H,2,5,8-9H2,1H3,(H2,20,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=SENGMMXCPVLEAF-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKN SCANS=661 ADDUCT=[M+H]+ EXACTMASS=388.17467 FORMULA=C19H24N4O5 SPLASH=splash10-08g0-1901000000-097e7411f5ac6ca3342b MS2_EXPLAINED_INTENSITY=0.9067 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.93791961669922 30667.625 56.049556732177734 51632.0234375 56.36714553833008 39360.42578125 56.442352294921875 35706.69921875 68.04950714111328 47564.41796875 71.04924011230469 95286.3046875 73.58238220214844 31733.599609375 75.65153503417969 40266.3125 76.16185760498047 32300.29296875 81.0447998046875 115474.4140625 82.05269622802734 56733.62109375 83.06043243408203 1015284.25 83.52882385253906 40206.49609375 84.12370300292969 37009.0390625 86.09658813476562 34571.33203125 86.36503601074219 32862.9453125 87.0280990600586 29619.875 87.53180694580078 31510.25390625 90.56852722167969 32455.126953125 91.05429077148438 921789.9375 93.0448226928711 665145.375 95.0604476928711 835164.125 98.95584869384766 32461.01171875 103.96004486083984 43283.515625 105.56390380859375 34126.08203125 107.0491943359375 46425.19921875 110.06651306152344 47707.578125 110.0671615600586 52337.703125 110.07136535644531 14351023.0 110.07662200927734 42768.2109375 111.05541229248047 61215.734375 112.08707427978516 38991.21484375 118.06505584716797 85548.53125 119.0492935180664 899417.5 136.0729217529297 44140.59375 136.0758514404297 6068292.5 138.0662384033203 69322.6640625 149.28662109375 30715.859375 156.07350158691406 32104.4921875 156.07688903808594 9131959.0 180.1133270263672 1683454.125 182.9307098388672 32212.212890625 206.1177520751953 494449.9375 208.10292053222656 42465.8984375 208.10826110839844 2507170.5 226.0779571533203 35344.86328125 226.118896484375 78243.8203125 228.11322021484375 60775.984375 233.12924194335938 43867.203125 234.11309814453125 96108.4296875 273.1346130371094 48830.21484375 281.4129943847656 39409.71484375 284.10382080078125 43829.40234375 301.130126953125 153596.484375 319.14093017578125 246544.234375 371.17156982421875 443430.1875 389.1823425292969 3272885.5 389.1991882324219 58995.47265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKO PEPMASS=354.177246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H23N5O5/c1-2-3-13(22)19-10(4-5-12(16)21)14(23)20-11(15(24)25)6-9-7-17-8-18-9/h7-8,10-11H,2-6H2,1H3,(H2,16,21)(H,17,18)(H,19,22)(H,20,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=QDGPWAODYCKGFM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKO SCANS=647 ADDUCT=[M+H]+ EXACTMASS=353.16992 FORMULA=C15H23N5O5 SPLASH=splash10-08gi-3911000000-449f0955284311977fda MS2_EXPLAINED_INTENSITY=0.9163 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.88534927368164 46177.49609375 56.0495719909668 323530.125 56.31843185424805 49637.90234375 62.778934478759766 53201.6640625 68.04954528808594 70898.6484375 69.04473114013672 74879.703125 69.06990814208984 58437.296875 70.06515502929688 73192.78125 71.0491943359375 400904.3125 73.23729705810547 50685.70703125 78.561279296875 47758.890625 81.04485321044922 132129.015625 82.05266571044922 56366.9921875 83.0604248046875 3126090.0 84.04443359375 6129005.0 84.0457992553711 35981.0078125 84.08081817626953 2667881.25 85.02845001220703 138275.125 88.07574462890625 3263570.75 88.07752990722656 97832.5859375 89.76990509033203 58163.0859375 93.04476928710938 931097.8125 95.06043243408203 1460589.125 101.0710220336914 641421.5 102.05519104003906 117922.8046875 104.77204132080078 47874.67578125 110.07132720947266 25538548.0 110.07652282714844 112441.3828125 111.05519104003906 54034.921875 112.07573699951172 69467.7734375 126.09144592285156 94368.1796875 129.0659942626953 227125.046875 129.10240173339844 1366306.0 130.04998779296875 782087.9375 139.81019592285156 46314.4609375 139.8416290283203 50617.44140625 143.8003692626953 62337.36328125 145.12753295898438 55501.65234375 147.0765380859375 271617.625 147.1129150390625 69878.421875 156.07687377929688 13811538.0 166.06121826171875 64615.70703125 171.11300659179688 415121.71875 176.0818634033203 304018.875 180.11326599121094 3337173.5 194.62002563476562 52750.8203125 199.10784912109375 1200551.625 199.14410400390625 108123.296875 204.07701110839844 59000.4609375 208.10821533203125 5547394.5 208.5519256591797 48543.88671875 212.0172882080078 50173.375 220.11947631835938 137519.34375 221.10353088378906 405573.0 225.13516235351562 51714.00390625 226.11868286132812 147695.171875 231.11732482910156 59175.6484375 231.1239776611328 162445.359375 244.7202911376953 61409.25390625 248.11444091796875 154651.328125 249.0986328125 251884.921875 255.1090850830078 56377.8671875 266.1252746582031 98228.6796875 267.10906982421875 218959.515625 284.13525390625 127156.9453125 306.927978515625 59262.12890625 310.6415710449219 54029.5 336.16680908203125 416935.59375 336.2029113769531 193213.71875 337.1507873535156 437502.0 338.7694396972656 50770.9921875 349.57904052734375 55797.359375 354.1275634765625 80349.875 354.1658020019531 87798.90625 354.17742919921875 3449700.25 354.19927978515625 87960.546875 354.2137451171875 1640855.75 355.1613464355469 64629.73828125 358.86322021484375 53508.75390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKP PEPMASS=345.213257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H28N4O5/c1-2-5-13(21)18-10(7-8-12(17)20)14(22)19-11(15(23)24)6-3-4-9-16/h10-11H,2-9,16H2,1H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=FWLCSKZMWDTNIN-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKP SCANS=639 ADDUCT=[M+H]+ EXACTMASS=344.20597 FORMULA=C15H28N4O5 SPLASH=splash10-003s-6901000000-99cd762f1b0f589b930a MS2_EXPLAINED_INTENSITY=0.8847 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.5703125 54611.90625 56.049564361572266 540677.0 58.727760314941406 53445.75390625 66.35980224609375 44418.2265625 67.05427551269531 187316.4375 68.49889373779297 53932.83984375 69.0335922241211 54482.13671875 69.06996154785156 366277.75 70.0651626586914 537072.25 71.0422592163086 49141.10546875 71.04918670654297 598417.6875 76.34015655517578 47291.12109375 76.88055419921875 47097.375 80.21247863769531 48754.140625 82.06523895263672 74278.0703125 83.06041717529297 2381214.75 84.04440307617188 11038177.0 84.07733154296875 70124.2265625 84.07770538330078 65705.34375 84.08076477050781 25007272.0 84.08424377441406 60488.140625 85.0284423828125 177789.203125 85.06480407714844 104263.03125 88.07390594482422 120906.9921875 88.07572937011719 4608410.5 93.44053649902344 47820.03125 94.06526184082031 55116.55859375 94.63941192626953 50085.17578125 95.0491943359375 114914.7109375 99.54765319824219 55089.91796875 101.07099914550781 1343491.25 101.10739135742188 711469.25 101.50845336914062 55974.39453125 102.05503845214844 454624.6875 102.09149169921875 66593.328125 107.14735412597656 47135.296875 110.07138061523438 76855.5 111.09180450439453 405178.0 112.03947448730469 54260.73828125 112.07579803466797 952477.25 123.17012786865234 47652.32421875 123.89324951171875 45850.29296875 126.09141540527344 66827.5078125 129.0659942626953 466722.5625 129.09423828125 56623.48828125 129.10232543945312 22306000.0 129.10873413085938 89994.6875 129.1419219970703 60155.37109375 130.0500030517578 5369102.0 130.08319091796875 66010.90625 130.08639526367188 2696144.75 130.09100341796875 55387.51953125 139.08670043945312 68515.46875 146.1770477294922 50462.9609375 147.07652282714844 8066848.0 147.07949829101562 40830.09375 147.1129150390625 5046953.5 147.1183624267578 71011.953125 154.0863800048828 185408.953125 154.12281799316406 318954.8125 157.0971221923828 63290.33203125 167.11793518066406 77469.7109375 167.84091186523438 60836.08984375 169.63917541503906 54360.81640625 171.1128692626953 805117.0625 175.11903381347656 77686.2734375 181.13365173339844 1455857.75 195.1127166748047 189186.359375 199.1078643798828 3469658.0 199.14425659179688 5653104.5 199.1488800048828 47348.43359375 205.09718322753906 76475.9453125 217.15472412109375 287967.9375 239.15066528320312 76767.296875 240.13430786132812 170465.25 257.1611633300781 188999.1875 258.14495849609375 154607.453125 260.81268310546875 50239.46875 265.48443603515625 57884.5390625 267.1239318847656 48497.75 275.17156982421875 234330.03125 275.2081298828125 91713.59375 282.1817626953125 67208.1328125 309.1924133300781 66320.453125 310.1761169433594 85503.1875 327.20257568359375 256529.875 327.2393798828125 182302.328125 328.1868896484375 627760.5 345.1895751953125 146241.859375 345.19915771484375 81383.390625 345.2134704589844 8945699.0 345.24981689453125 3122010.5 345.2610168457031 39774.7734375 346.2088623046875 60920.7109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKQ PEPMASS=283.140131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H18N4O4/c1-2-3-10(17)14-6-11(18)16-9(12(19)20)4-8-5-13-7-15-8/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20)/t9-/m0/s1 INCHIAUX=JEAVABIHBOMCCE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKQ SCANS=669 ADDUCT=[M+H]+ EXACTMASS=282.13281 FORMULA=C12H18N4O4 SPLASH=splash10-03di-1920000000-ea297cc298cfea9bfa63 MS2_EXPLAINED_INTENSITY=0.8932 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.249366760253906 23219.7890625 54.523380279541016 24415.80859375 55.96717834472656 24167.734375 56.049560546875 36751.75390625 56.20608901977539 21127.091796875 58.39476776123047 26077.681640625 68.04949951171875 57676.359375 68.51337432861328 20910.490234375 69.66730499267578 26166.720703125 70.06517028808594 50514.2734375 71.0491943359375 296457.875 73.59831237792969 26847.60546875 81.04475402832031 70106.0859375 82.05258178710938 53174.5234375 82.62323760986328 24761.072265625 83.06044006347656 755228.6875 93.0447998046875 496523.84375 95.0604476928711 568029.3125 98.19326782226562 22392.814453125 100.043212890625 24456.93359375 100.07577514648438 105794.75 110.06620788574219 32074.2890625 110.07136535644531 10819013.0 110.07577514648438 40547.171875 110.07637786865234 27379.345703125 114.67845153808594 24818.220703125 122.07144927978516 207840.515625 128.0708465576172 209154.125 130.04998779296875 23969.259765625 138.06639099121094 41395.05859375 140.9129180908203 25270.072265625 142.0254364013672 24130.517578125 148.833251953125 22115.326171875 150.0659942626953 22536.76953125 156.07691955566406 2503737.5 166.70579528808594 26991.00390625 167.09286499023438 129044.734375 178.06143188476562 47255.30078125 180.11329650878906 1928433.25 180.7976837158203 24269.578125 190.8488006591797 23213.845703125 195.0877227783203 203397.640625 196.04473876953125 23076.08984375 208.10826110839844 2013278.625 213.08726501464844 66229.5859375 213.0984649658203 555875.9375 237.1348419189453 27641.17578125 253.906005859375 29885.4140625 265.1298828125 417600.0625 276.5643615722656 25655.8984375 283.129638671875 35339.41796875 283.1403503417969 1972463.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKR PEPMASS=363.177677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H22N6O4/c1-2-3-14(23)21-12(4-10-6-17-8-19-10)15(24)22-13(16(25)26)5-11-7-18-9-20-11/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=OSYXJTIGZVZIIG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKR SCANS=1117 ADDUCT=[M+H]+ EXACTMASS=362.17025 FORMULA=C16H22N6O4 SPLASH=splash10-08fr-1910000000-1434ba2c701aba5b2e62 MS2_EXPLAINED_INTENSITY=0.9229 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.19847106933594 15223.931640625 54.83595275878906 15990.1337890625 56.04945373535156 27694.626953125 60.04450225830078 66320.140625 61.0107307434082 24676.375 68.04954528808594 38491.46875 71.04924011230469 94110.140625 76.4155502319336 17314.60546875 79.16729736328125 16213.4228515625 81.04491424560547 45088.8515625 82.05268859863281 28639.876953125 83.06046295166016 617833.9375 84.08084106445312 24665.193359375 93.0448226928711 476656.5 95.06049346923828 592002.1875 104.05294036865234 40881.375 105.80158996582031 14928.439453125 110.07134246826172 9167194.0 110.0764389038086 44983.63671875 112.07585906982422 32014.0390625 115.1732177734375 16050.2275390625 119.4024429321289 15434.271484375 120.05582427978516 26173.458984375 123.05563354492188 16817.4140625 129.10264587402344 14406.375 133.0320281982422 25215.654296875 135.0994873046875 16094.1591796875 150.05850219726562 116763.8359375 150.09030151367188 16056.1005859375 156.0769500732422 3839909.75 156.08401489257812 21855.765625 156.08518981933594 22591.96484375 156.2830810546875 19390.7578125 162.1024169921875 35467.703125 175.55850219726562 17232.267578125 180.1133575439453 1099986.5 182.9203643798828 15637.8388671875 195.11289978027344 24853.69921875 198.4230499267578 18594.541015625 202.10906982421875 30736.853515625 207.1244354248047 43158.89453125 208.0991668701172 23781.3671875 208.10833740234375 1591524.625 208.1150665283203 24257.26953125 212.77218627929688 18209.72265625 214.10882568359375 21743.26953125 226.11883544921875 172159.09375 228.2887420654297 17057.306640625 241.1185302734375 25489.158203125 258.0989990234375 26497.513671875 275.1252746582031 79109.03125 281.7353210449219 17196.501953125 289.12200927734375 200533.4375 293.13726806640625 36475.89453125 301.1775817871094 73181.5390625 327.0752868652344 17961.2734375 345.16748046875 400094.96875 363.14874267578125 16047.9814453125 363.1779479980469 1025069.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKS PEPMASS=339.202607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N4O4/c1-4-6-13(21)19-12(7-11-8-17-9-18-11)15(22)20-14(16(23)24)10(3)5-2/h8-10,12,14H,4-7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,12-,14-/m0/s1 INCHIAUX=FICPYWSRIPXMLT-JKOKRWQUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKS SCANS=701 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-08g0-2911000000-242690d2c2d462f8515b MS2_EXPLAINED_INTENSITY=0.8938 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.17567443847656 85230.7734375 53.439781188964844 88410.6171875 55.895973205566406 82033.1796875 56.04957962036133 116918.2421875 63.76449203491211 79852.5390625 64.08499908447266 76489.0078125 68.04956817626953 171545.875 69.06991577148438 398269.6875 71.04920959472656 576868.25 71.7484359741211 69978.8828125 78.84674835205078 74066.03125 79.86302185058594 71206.265625 81.04479217529297 170201.328125 81.90664672851562 85403.796875 83.0604248046875 2256725.25 83.64390563964844 89896.453125 86.09648132324219 8899181.0 93.0447998046875 1428048.25 94.08323669433594 98940.390625 95.06046295166016 1833292.5 98.71459197998047 83466.9609375 110.0662841796875 128244.765625 110.07136535644531 32228734.0 110.0757064819336 140136.453125 110.0761947631836 85475.3359375 111.05531311035156 109603.046875 113.8936767578125 70301.921875 115.7867202758789 79100.71875 118.0234146118164 84929.7109375 120.69004821777344 81228.484375 136.0758819580078 167221.96875 156.07688903808594 15591283.0 156.1385040283203 726412.8125 156.999267578125 78822.3359375 158.78485107421875 82685.328125 174.4518585205078 77159.5234375 178.1339111328125 338699.96875 180.11329650878906 4844340.0 182.08168029785156 84538.6640625 184.13333129882812 182735.953125 190.94219970703125 79441.6953125 208.1082763671875 7815692.5 223.1558074951172 230288.9375 226.11886596679688 360353.75 234.12417602539062 109659.9921875 251.15081787109375 209361.9375 269.1610107421875 380158.28125 275.8304443359375 85944.140625 306.8479919433594 86765.0 321.19244384765625 635658.8125 339.2030334472656 7436029.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKT PEPMASS=354.213539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKT SCANS=636 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-2911000000-170c8dcf6e6e61d833c6 MS2_EXPLAINED_INTENSITY=0.9038 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.838623046875 48079.86328125 56.0495719909668 135686.46875 64.80907440185547 51563.49609375 69.06993865966797 145109.359375 70.06517791748047 133282.609375 71.04912567138672 211496.203125 81.04470825195312 56387.30859375 82.05280303955078 69965.4296875 83.06040954589844 1643335.875 84.04442596435547 1446475.0 84.08080291748047 6257328.0 84.66328430175781 48647.25 88.07571411132812 759779.9375 91.19524383544922 48807.375 93.04476928710938 907840.0625 94.20459747314453 49496.1015625 95.06044006347656 1076950.625 101.0710678100586 136993.875 101.10739135742188 129628.8984375 102.83073425292969 45774.375 106.5661392211914 51904.0859375 110.06632232666016 62529.59375 110.07133483886719 19206600.0 110.07577514648438 67771.3984375 110.0764389038086 69891.7734375 111.05555725097656 87005.1484375 111.07488250732422 74957.5078125 111.09169006347656 73560.1171875 112.07571411132812 147884.359375 112.08707427978516 49055.0546875 119.9078598022461 53986.4921875 129.1023712158203 2966035.5 130.04998779296875 124598.3984375 130.08641052246094 127213.4296875 132.2106475830078 41907.625 139.05029296875 53329.671875 139.87632751464844 45382.5390625 147.11276245117188 58863.17578125 156.07684326171875 13488563.0 162.33322143554688 43899.94140625 164.11830139160156 55011.91015625 176.08201599121094 64735.609375 176.11842346191406 114389.7890625 180.11326599121094 1892173.375 180.11834716796875 86579.4140625 181.13363647460938 96460.1875 199.09182739257812 49207.59765625 199.10781860351562 274438.96875 199.14430236816406 271905.125 207.6370086669922 52438.60546875 208.1082305908203 3321976.5 220.11962890625 49704.01171875 221.10330200195312 99980.7734375 226.1190948486328 219585.78125 231.12417602539062 589966.25 235.862060546875 47174.265625 256.02740478515625 55768.16015625 265.2119445800781 50348.4296875 266.1617736816406 79742.7578125 284.17205810546875 129971.75 318.1927490234375 114162.0625 336.2038269042969 374969.53125 354.1773681640625 850752.375 354.21380615234375 4136216.75 354.2284240722656 79048.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKU PEPMASS=354.213505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKU SCANS=14316 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-3901000000-e59d39534a15d17acfd8 MS2_EXPLAINED_INTENSITY=0.8639 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.592750549316406 3411.673583984375 54.511085510253906 2725.447998046875 56.049591064453125 5784.85302734375 56.52779769897461 3020.213623046875 57.55426788330078 2855.939453125 59.049129486083984 3625.94091796875 68.04944610595703 3574.6552734375 68.54000091552734 2518.60986328125 69.06990051269531 3110.89404296875 70.06514739990234 3553.621826171875 72.56536865234375 2514.229248046875 72.97297668457031 2796.012451171875 74.80304718017578 3363.43603515625 81.04480743408203 3736.847900390625 82.05266571044922 3147.675048828125 82.45066833496094 2565.10986328125 83.06037139892578 27503.130859375 84.07843780517578 3590.13818359375 84.0807876586914 185019.875 93.04473114013672 20368.7421875 95.06039428710938 21515.119140625 101.10736846923828 3963.638671875 103.07543182373047 4139.0673828125 105.6650161743164 2881.425048828125 107.56661987304688 2870.438232421875 110.07136535644531 414096.125 110.18904113769531 3349.968505859375 112.07559204101562 4067.904052734375 117.9110107421875 2932.7666015625 129.10235595703125 80255.7578125 130.2460479736328 2551.1552734375 147.87498474121094 3302.5224609375 156.07684326171875 282146.21875 156.0811767578125 3738.896728515625 163.6809844970703 2791.369873046875 177.98098754882812 2881.92822265625 180.1131591796875 24105.255859375 181.13377380371094 5505.62646484375 193.54444885253906 3123.317626953125 199.14404296875 6792.568359375 201.72225952148438 2602.4794921875 208.10821533203125 45126.40625 226.11871337890625 3477.90087890625 231.12425231933594 11270.9775390625 246.56446838378906 2740.180419921875 250.3955078125 2926.517333984375 286.17291259765625 2645.89306640625 293.1102600097656 2928.885009765625 304.6016845703125 3266.85302734375 318.19287109375 5588.2080078125 318.2052001953125 2679.049072265625 336.20330810546875 8818.1337890625 354.2136535644531 104350.1328125 354.22784423828125 3429.65966796875 354.6685791015625 3049.852783203125 369.0841064453125 3202.94580078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKV PEPMASS=357.159237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H24N4O4S/c1-3-4-13(20)18-12(7-10-8-16-9-17-10)14(21)19-11(15(22)23)5-6-24-2/h8-9,11-12H,3-7H2,1-2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QYIHCAZDIOCYNF-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKV SCANS=1071 ADDUCT=[M+H]+ EXACTMASS=356.15183 FORMULA=C15H24N4O4S SPLASH=splash10-03di-1920000000-b2651c202476c6864166 MS2_EXPLAINED_INTENSITY=0.9321 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 32040.97265625 58.300086975097656 9962.455078125 61.010807037353516 8893.623046875 61.46155548095703 8383.78125 61.753543853759766 9554.2978515625 62.78733444213867 8188.98828125 68.04955291748047 11168.8759765625 70.06522369384766 11678.564453125 71.04923248291016 55970.76953125 75.4759292602539 7404.91015625 81.04476928710938 32222.974609375 82.05274963378906 13818.7333984375 83.06047058105469 447328.34375 84.04440307617188 11788.28125 84.08085632324219 21235.419921875 88.53414916992188 7792.2939453125 93.04483032226562 381369.1875 95.06049346923828 281617.0 98.0965347290039 17851.7578125 104.0529556274414 12771.6044921875 110.06343841552734 11703.5302734375 110.07128143310547 6523471.0 110.0762710571289 27394.421875 110.07763671875 20259.806640625 110.10172271728516 12928.1357421875 111.05538177490234 16163.732421875 111.07490539550781 43291.328125 117.62803649902344 8170.52783203125 119.58734893798828 8485.34375 121.03986358642578 19442.228515625 129.102294921875 9272.21484375 130.275146484375 7981.22607421875 134.40489196777344 8144.33935546875 138.0663299560547 9217.6787109375 147.832763671875 8192.947265625 148.08702087402344 10534.5703125 155.66445922851562 8824.99609375 156.07701110839844 57077.81640625 157.08021545410156 12179.3681640625 162.1027374267578 18607.310546875 173.431640625 7635.36328125 176.0817108154297 9232.5556640625 180.1133575439453 1500496.625 180.1175537109375 10146.6923828125 186.11843872070312 8997.2578125 193.1084442138672 44676.08203125 194.48072814941406 9348.0234375 208.1083221435547 2283284.5 209.11093139648438 10038.6845703125 224.5464630126953 8897.9599609375 226.1189727783203 98614.8671875 253.31617736816406 8355.5830078125 258.0798034667969 8433.5087890625 260.2384338378906 8629.626953125 268.5218505859375 9801.95703125 269.1072082519531 21472.08984375 282.58624267578125 8806.1552734375 287.1177062988281 107158.828125 308.24481201171875 8510.412109375 311.6561279296875 8824.3447265625 339.14910888671875 77897.171875 357.15948486328125 563631.25 358.24615478515625 9606.330078125 381.2440490722656 8342.1103515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKW PEPMASS=373.186966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O4/c1-2-6-17(24)22-15(10-14-11-20-12-21-14)18(25)23-16(19(26)27)9-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-16H,2,6,9-10H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=DWZXNDFMJBIOFC-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKW SCANS=706 ADDUCT=[M+H]+ EXACTMASS=372.17976 FORMULA=C19H24N4O4 SPLASH=splash10-0229-3912000000-a1d5772be7c4844e4aee MS2_EXPLAINED_INTENSITY=0.8409 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.07846450805664 44410.82421875 56.049537658691406 141365.84375 60.05472183227539 64261.59765625 60.055660247802734 429009.75 61.01063919067383 71836.8203125 63.06669616699219 48071.97265625 66.78854370117188 46240.5078125 68.21771240234375 53132.625 68.92676544189453 48005.2421875 70.06517791748047 5786542.0 70.06668853759766 101422.6796875 70.06694793701172 59882.3828125 71.0491943359375 598526.4375 72.08087921142578 390536.8125 81.04467010498047 67028.15625 82.05264282226562 115874.0859375 83.06040954589844 1435552.625 84.00910186767578 41007.1796875 84.04441833496094 1869554.25 84.08080291748047 1231826.875 85.47257995605469 49682.88671875 88.07572174072266 1019679.3125 88.07731628417969 89024.765625 92.32205200195312 44773.28515625 93.04304504394531 70405.8515625 93.04478454589844 895281.375 95.06044006347656 1419222.0 97.07615661621094 242963.28125 98.06011962890625 112533.890625 101.07099914550781 151239.96875 103.05438232421875 165105.9375 109.86485290527344 54658.14453125 110.0663833618164 76860.015625 110.07135009765625 17587286.0 110.07577514648438 82724.125 110.0762939453125 69476.578125 111.05550384521484 50196.10546875 112.07577514648438 49432.4609375 112.08702850341797 969603.0625 113.0710678100586 185475.109375 114.10269927978516 319816.375 115.08670043945312 801012.625 116.07073974609375 547756.6875 120.08090209960938 7239215.5 129.06626892089844 74180.6328125 129.10238647460938 462268.6875 130.04995727539062 512678.90625 130.0976104736328 333766.78125 138.06626892089844 78319.3671875 139.9246063232422 52574.3046875 140.08209228515625 129889.5 140.10704040527344 586467.875 142.35765075683594 49082.44921875 147.07643127441406 339457.25 156.0768585205078 8611255.0 157.10858154296875 92308.1015625 158.09249877929688 550871.3125 166.0612030029297 82131.4453125 167.1180877685547 79536.125 168.10202026367188 1226424.375 173.027587890625 56236.05078125 175.11903381347656 1051394.875 180.11328125 2485567.25 182.1287384033203 103457.7109375 185.128662109375 131977.546875 186.11265563964844 177934.15625 190.12283325195312 181759.8125 199.10800170898438 251056.515625 208.10296630859375 31221.615234375 208.1082000732422 3265404.5 210.1242218017578 56652.70703125 212.11862182617188 128376.109375 218.11795043945312 64104.859375 220.03724670410156 46725.24609375 226.11904907226562 145673.078125 227.10316467285156 136258.890625 227.1504669189453 394565.78125 228.1345977783203 91807.5234375 240.1264190673828 54601.890625 245.1610107421875 988368.375 252.0978240966797 52137.140625 256.0587463378906 50852.37109375 257.14031982421875 74002.0625 268.108154296875 58856.19921875 269.1249084472656 87810.484375 269.1498107910156 98864.2265625 271.1482238769531 86990.0625 285.1348571777344 206996.53125 303.14532470703125 267473.21875 311.1871643066406 70126.265625 317.1536560058594 118016.984375 328.1987609863281 68556.265625 349.0833435058594 45231.94140625 349.277099609375 47672.0390625 355.1766052246094 340924.28125 356.19317626953125 160405.65625 356.2291259765625 54651.4765625 363.43377685546875 46463.203125 373.1553955078125 55082.11328125 373.1745910644531 35274.93359375 373.1873474121094 3025200.0 373.2195739746094 6067606.0 373.25579833984375 1780020.75 381.61944580078125 45791.73046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKX PEPMASS=323.171509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N4O4/c1-2-4-13(20)18-11(7-10-8-16-9-17-10)14(21)19-6-3-5-12(19)15(22)23/h8-9,11-12H,2-7H2,1H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=IZVVQOVKUQXXEG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKX SCANS=694 ADDUCT=[M+H]+ EXACTMASS=322.16411 FORMULA=C15H22N4O4 SPLASH=splash10-00di-9803000000-56d68c662039b17bc30b MS2_EXPLAINED_INTENSITY=0.7843 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.324241638183594 15383.763671875 51.76932144165039 14337.2587890625 54.78418731689453 15601.9736328125 56.049537658691406 66987.0546875 59.749874114990234 15284.9365234375 60.04444122314453 57304.13671875 61.01069641113281 28856.08984375 65.0941390991211 14548.994140625 68.04952239990234 26080.9140625 70.06514739990234 6136915.5 70.0679931640625 28591.16015625 71.0491943359375 200286.515625 74.06005096435547 49503.91796875 75.57459259033203 13591.3701171875 76.02156066894531 158882.4375 77.7673568725586 16436.529296875 82.07516479492188 13626.1103515625 83.06037139892578 48877.6328125 83.61554718017578 13864.9794921875 84.08081817626953 33787.296875 84.16574096679688 16305.2080078125 87.36724853515625 17089.787109375 91.05424499511719 45967.84765625 93.0447769165039 28193.943359375 95.060302734375 53837.41015625 98.0601806640625 20067.91015625 100.11210632324219 19778.103515625 102.05493927001953 17302.21484375 104.05289459228516 62524.51953125 110.07137298583984 853327.4375 110.07340240478516 9322.5029296875 116.35395812988281 15291.611328125 119.04922485351562 56445.9609375 120.0809326171875 285891.40625 123.43228149414062 13853.744140625 124.0569839477539 16054.0009765625 125.14409637451172 14593.6162109375 133.03187561035156 44969.55859375 133.35426330566406 16063.5029296875 136.05072021484375 31241.982421875 136.07266235351562 13798.560546875 136.07577514648438 323001.0 138.06637573242188 17630.466796875 140.10711669921875 1702555.625 144.1018524169922 15045.1455078125 145.94326782226562 15244.5126953125 146.06338500976562 22788.390625 149.05958557128906 19936.9453125 150.05844116210938 186943.703125 152.05401611328125 19889.5390625 156.07687377929688 280060.96875 158.0809783935547 21252.888671875 162.10269165039062 34423.49609375 166.0533905029297 18867.822265625 166.06088256835938 35523.5078125 166.08631896972656 64830.87890625 168.10198974609375 1968088.5 170.05804443359375 18792.072265625 172.09715270996094 18159.03515625 174.05845642089844 21369.49609375 182.0814208984375 35369.30078125 190.0612030029297 37797.54296875 190.12245178222656 20328.90625 206.11770629882812 95232.125 207.0876922607422 45961.47265625 207.95054626464844 13605.060546875 234.1124267578125 36947.140625 235.1190948486328 96073.546875 243.9032440185547 18630.646484375 253.0931854248047 37518.15625 253.1299591064453 84189.6171875 261.17132568359375 27025.853515625 273.7044982910156 15317.43359375 277.1300964355469 19947.611328125 277.16644287109375 95741.0078125 277.5921325683594 15651.7783203125 284.5007629394531 15634.873046875 305.150146484375 34483.3125 305.1608581542969 224210.09375 309.89239501953125 14863.3076171875 321.48150634765625 15914.7685546875 323.1352233886719 138056.421875 323.1716003417969 2591718.5 339.5613098144531 19385.212890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKY PEPMASS=327.166329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKY SCANS=662 ADDUCT=[M+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-2911000000-d31b6aa8a5d2c1409306 MS2_EXPLAINED_INTENSITY=0.9013 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.2005615234375 29560.7890625 55.99473190307617 28310.994140625 56.04956817626953 255511.375 59.47423553466797 32130.17578125 63.270484924316406 34674.02734375 65.6954116821289 27099.724609375 67.01097869873047 29938.626953125 68.04959106445312 35342.98828125 68.47722625732422 33509.82421875 71.0492172241211 291433.375 72.08084106445312 51201.140625 73.08418273925781 45605.05859375 73.13522338867188 30358.0703125 74.06009674072266 2220032.25 81.04480743408203 122783.5390625 82.05257415771484 102431.8828125 83.0604248046875 995966.125 84.04436492919922 72249.0234375 93.0447769165039 665553.75 95.06047058105469 1029487.1875 95.06207275390625 17040.080078125 95.06243133544922 38426.90625 99.1753921508789 28778.458984375 99.49729919433594 29426.33984375 102.15150451660156 27002.673828125 105.12387084960938 27494.955078125 108.05577087402344 63476.015625 110.06636047363281 49385.71875 110.07135009765625 13655183.0 110.07630920410156 40177.4140625 111.05532836914062 56248.171875 111.07479858398438 79764.3359375 111.28166198730469 30557.423828125 115.10176086425781 31512.34765625 116.17376708984375 37487.0234375 122.07139587402344 107116.4296875 126.09147644042969 99835.8203125 127.08680725097656 93290.9140625 127.71246337890625 28125.783203125 136.0506134033203 113998.6796875 138.1027374267578 76665.5078125 143.9657440185547 35313.9375 144.1020965576172 125013.8515625 148.08724975585938 57444.08984375 150.06663513183594 33407.16796875 154.08628845214844 100490.6484375 156.07688903808594 5066387.5 157.08016967773438 67782.421875 162.1026611328125 32492.728515625 166.06121826171875 33981.765625 166.09756469726562 68079.484375 167.0927734375 122582.4609375 170.7789764404297 31211.150390625 172.09693908691406 101180.1640625 177.11373901367188 36268.15234375 180.11329650878906 1891470.25 180.11741638183594 33686.87109375 193.10862731933594 87930.234375 195.08779907226562 66222.0 196.07205200195312 68326.9296875 208.10826110839844 2403527.25 211.1189422607422 55862.88671875 221.13983154296875 41252.296875 226.11900329589844 147357.96875 239.11395263671875 320175.71875 257.1246337890625 156166.734375 257.38079833984375 30967.298828125 259.9350280761719 35600.65625 263.1502380371094 37654.01171875 265.1298522949219 296781.8125 283.14007568359375 36763.67578125 285.8234558105469 29013.69921875 287.16119384765625 29438.11328125 291.1455993652344 158259.546875 309.1560363769531 1521600.75 318.40374755859375 33564.66015625 327.1165466308594 74984.2734375 327.1666564941406 2382577.75 327.1797790527344 61724.1328125 327.1921081542969 62166.83984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWKZ PEPMASS=309.155984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWKZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWKZ SCANS=1184 ADDUCT=[M-H2O+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-3912000000-fb50ced3ec8db0aa9168 MS2_EXPLAINED_INTENSITY=0.808 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.55794143676758 2938.176513671875 56.04959487915039 42688.55859375 56.56205368041992 3040.582275390625 57.033565521240234 16208.7529296875 57.20551300048828 3095.583740234375 58.065269470214844 5169.96630859375 60.044498443603516 4489.560546875 64.73650360107422 3159.551025390625 65.60392761230469 3381.19091796875 68.04957580566406 10598.5029296875 69.03358459472656 8641.6533203125 69.04483795166016 4874.6962890625 70.06522369384766 18446.291015625 70.83837890625 3365.25 71.0492172241211 20813.994140625 72.06832122802734 3193.23828125 74.06014251708984 10238.66015625 75.04417419433594 8255.5927734375 81.04481506347656 30946.79296875 81.06988525390625 3630.50244140625 82.05268096923828 9123.435546875 82.11019134521484 3502.25634765625 83.06047821044922 130590.5390625 84.0444564819336 26400.0078125 84.08087158203125 5254.6845703125 91.3340835571289 3444.88671875 91.75718688964844 3956.300048828125 93.04483795166016 78466.609375 93.34664154052734 3995.8212890625 95.06050109863281 297623.6875 97.07614135742188 5385.6650390625 98.09650421142578 20336.54296875 98.80711364746094 3440.836181640625 102.05516815185547 7107.50048828125 107.06066131591797 6038.39697265625 108.05581665039062 29729.216796875 109.039794921875 6275.86376953125 109.063720703125 11299.517578125 109.07626342773438 5431.30419921875 110.06491088867188 4287.84619140625 110.07144165039062 1015488.5625 110.09652709960938 20874.78515625 111.05549621582031 5360.216796875 112.08709716796875 4116.94091796875 120.05593872070312 4085.159423828125 121.03986358642578 12728.947265625 121.07626342773438 8272.7568359375 122.07154846191406 8318.5205078125 123.05543518066406 11006.1650390625 124.08720397949219 4524.322265625 125.10742950439453 3671.51318359375 126.0915756225586 68205.4296875 127.08679962158203 20311.1328125 130.05003356933594 21209.22265625 131.8754119873047 3364.75341796875 136.05075073242188 70166.546875 136.087158203125 40652.3984375 136.49008178710938 3143.758056640625 138.06643676757812 8994.8232421875 138.10281372070312 113482.0703125 148.08712768554688 30864.421875 150.10275268554688 13205.0712890625 153.10252380371094 6345.6875 154.08648681640625 16472.15234375 156.07696533203125 155161.21875 157.89149475097656 3577.921630859375 160.08706665039062 7280.00439453125 162.1024627685547 3812.457763671875 165.11383056640625 7589.20361328125 172.09701538085938 103876.140625 176.0819549560547 25382.623046875 178.09754943847656 5006.248046875 180.11341857910156 44038.64453125 182.05636596679688 14712.193359375 182.0926971435547 64916.39453125 193.10862731933594 18376.31640625 204.07713317871094 22741.09765625 208.1083526611328 43869.3125 211.10794067382812 5657.64697265625 211.95619201660156 3219.805908203125 217.1453857421875 4052.966796875 219.1612548828125 3455.001708984375 221.1039581298828 4426.33984375 221.13992309570312 17456.984375 239.1142578125 94033.4375 246.59756469726562 3776.996826171875 247.15576171875 7773.06982421875 263.1506652832031 59863.08203125 265.12994384765625 41672.0234375 265.1657409667969 5103.158203125 278.63616943359375 3652.812255859375 291.1181945800781 3941.903564453125 291.1458435058594 45966.23046875 298.01556396484375 3566.58984375 309.1561584472656 669985.3125 313.2698669433594 3463.090087890625 313.9703674316406 3499.168212890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL0 PEPMASS=325.187042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O4/c1-4-5-12(20)18-11(6-10-7-16-8-17-10)14(21)19-13(9(2)3)15(22)23/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=QIHYEZHUWQDGBH-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL0 SCANS=673 ADDUCT=[M+H]+ EXACTMASS=324.17976 FORMULA=C15H24N4O4 SPLASH=splash10-08fr-2911000000-245b7785a025e07b1290 MS2_EXPLAINED_INTENSITY=0.905 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.395816802978516 41235.2578125 52.53608703613281 44089.01953125 52.641300201416016 47297.77734375 55.05432891845703 299446.34375 55.637962341308594 51301.44921875 56.39957046508789 47983.10546875 58.07740783691406 43172.91015625 61.96550369262695 51453.59765625 67.59101104736328 47206.59765625 68.04959106445312 52352.37109375 70.06521606445312 229297.21875 71.04925537109375 257391.140625 72.08084106445312 6179646.0 72.21920013427734 48351.52734375 74.58959197998047 51938.1328125 81.04487609863281 99354.078125 81.40045166015625 52154.6171875 82.0527572631836 95440.125 83.06043243408203 1290584.375 87.47091674804688 47999.5859375 93.04480743408203 914993.875 94.39404296875 57007.53515625 95.06047058105469 1131231.5 105.4932861328125 46398.4453125 108.2054214477539 48744.51953125 110.0713882446289 19611740.0 110.07569885253906 68565.0859375 110.0761489868164 56964.30859375 111.055419921875 106812.8046875 126.11398315429688 44917.7421875 138.06640625 78884.953125 142.12281799316406 595733.375 151.1124725341797 51960.26953125 156.076904296875 10845125.0 164.11834716796875 148765.46875 170.1178436279297 223857.03125 180.11334228515625 2777455.5 190.35394287109375 52561.46875 208.10829162597656 3406483.75 209.1395721435547 72099.8515625 220.10877990722656 59851.83984375 226.1187744140625 215022.515625 229.45077514648438 46766.6015625 237.13467407226562 212650.515625 246.26522827148438 51104.1796875 255.1454315185547 337089.09375 263.18701171875 105972.6875 296.842041015625 48352.32421875 297.22271728515625 48508.65234375 307.177001953125 499773.125 325.1874084472656 4193492.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL1 PEPMASS=330.238759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Ile-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N3O4/c1-4-8-13(20)19-14(11(3)5-2)15(21)18-12(16(22)23)9-6-7-10-17/h11-12,14H,4-10,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,14-/m0/s1 INCHIAUX=WMNTZUOLVYQDLG-OBJOEFQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL1 SCANS=696 ADDUCT=[M+H]+ EXACTMASS=329.23146 FORMULA=C16H31N3O4 SPLASH=splash10-003r-7901000000-92011c6bb97156b26783 MS2_EXPLAINED_INTENSITY=0.9002 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 316009.125 58.143341064453125 61730.7578125 59.60371017456055 72371.8125 61.41335678100586 67842.53125 62.14280700683594 59994.45703125 67.05430603027344 127137.2890625 69.04405975341797 64585.57421875 69.06990814208984 663136.125 70.06522369384766 487313.09375 71.0491714477539 468890.25 71.7087631225586 73321.2265625 79.65544128417969 66028.1796875 83.0604019165039 266390.5 84.04442596435547 1979343.875 84.07767486572266 83391.921875 84.07794189453125 145059.078125 84.080810546875 20563150.0 84.08435821533203 97544.015625 85.0647964477539 89911.3203125 86.09647369384766 9710130.0 86.0980453491211 54029.37109375 88.00274658203125 66759.3203125 88.07572937011719 837291.5625 98.26361846923828 60100.93359375 99.62493133544922 64737.515625 101.07101440429688 231440.390625 101.107421875 581617.1875 110.07133483886719 293188.25 111.07476043701172 166031.984375 111.0916976928711 226550.9375 112.07576751708984 623267.25 113.99890899658203 80912.3046875 129.10238647460938 20623878.0 130.05001831054688 944324.1875 130.08641052246094 1784111.5 130.26031494140625 75689.6484375 130.3697967529297 69496.9609375 132.10203552246094 192545.046875 143.5938262939453 71819.9765625 147.0765380859375 1197207.125 147.11293029785156 3287899.75 154.12274169921875 378564.40625 156.0769500732422 118358.5390625 156.138427734375 1176433.25 157.0801544189453 75007.1953125 171.1129150390625 201006.671875 173.16024780273438 70753.0 176.72857666015625 67393.796875 181.13368225097656 1438095.25 184.1333465576172 718588.375 197.16493225097656 100210.765625 199.1079864501953 975088.0625 199.14430236816406 6084071.5 216.74465942382812 68566.0390625 217.15499877929688 887926.3125 243.16958618164062 60756.44921875 260.1974792480469 167192.578125 278.8793029785156 71590.3515625 283.3440246582031 76647.9296875 284.2332458496094 106481.3828125 294.2177734375 188065.390625 312.2283935546875 326643.25 313.21295166015625 141411.0625 328.4308776855469 64223.8359375 328.6769714355469 72445.0546875 330.13031005859375 95712.8984375 330.2137145996094 90102.34375 330.23907470703125 6553716.5 330.2491149902344 52755.62109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL2 PEPMASS=316.223083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Butyryl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H26N2O4/c1-4-7-12(18)16-13(10(3)5-2)14(19)17-9-6-8-11(17)15(20)21/h10-11,13H,4-9H2,1-3H3,(H,16,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=PEFBLOGHGKRSSU-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL2 SCANS=663 ADDUCT=[M+NH3+H]+ EXACTMASS=298.18926 FORMULA=C15H26N2O4 SPLASH=splash10-00us-8913000000-ad0630a23e3f69ad1c21 MS2_EXPLAINED_INTENSITY=0.8103 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 321813.90625 56.0495719909668 122919.2734375 57.864990234375 67189.7109375 58.04844665527344 59508.79296875 60.0556755065918 454685.21875 61.18257522583008 61122.078125 62.40628433227539 55610.3125 62.791744232177734 55964.53125 68.04959106445312 72972.6484375 69.06991577148438 165039.703125 70.06519317626953 5095188.0 71.04920959472656 1063039.75 71.06857299804688 92717.078125 72.0808334350586 7160132.0 72.89068603515625 56005.08984375 73.87117004394531 65910.953125 77.58173370361328 60211.1796875 84.08082580566406 12746556.0 85.34353637695312 59026.01171875 88.07415771484375 101371.9765625 88.07576751708984 1266915.0 90.05496978759766 127718.5390625 95.06046295166016 943020.25 97.07613372802734 258622.234375 97.13522338867188 67706.0234375 98.0601577758789 136333.546875 101.10741424560547 213006.171875 111.09174346923828 267015.78125 112.0758056640625 252894.921875 112.08706665039062 1539279.0 113.07115936279297 310432.8125 114.09146881103516 139198.671875 114.1027603149414 304629.4375 115.08675384521484 1170262.125 116.03691101074219 59818.3203125 116.0707778930664 960543.3125 118.0864028930664 117791.0 123.65562438964844 66298.7265625 124.07581329345703 105810.25 129.10240173339844 11367584.0 130.08644104003906 1867619.125 130.09759521484375 613940.5 140.08200073242188 146642.53125 140.10711669921875 123766.1796875 141.10247802734375 131380.03125 141.11029052734375 67762.7421875 142.08621215820312 332904.40625 142.12278747558594 775450.9375 147.1129150390625 2619427.0 154.1227569580078 126117.2421875 157.1085662841797 63993.5078125 157.6583251953125 57552.17578125 158.09255981445312 1288194.125 160.0204620361328 64962.47265625 166.09738159179688 73820.5859375 167.11798095703125 85245.515625 170.0816192626953 84045.3671875 170.11778259277344 495785.90625 175.11917114257812 1239346.25 175.50331115722656 66788.7421875 181.1337432861328 831722.625 182.12869262695312 148483.859375 183.14926147460938 63673.2890625 185.12855529785156 182561.609375 186.11282348632812 292406.0 187.1077423095703 135565.734375 199.1443328857422 3221997.0 210.12393188476562 534217.375 217.15481567382812 541153.125 227.15057373046875 463923.53125 228.13426208496094 216713.625 229.1296844482422 285417.25 245.16102600097656 2344069.5 245.6177215576172 69407.3125 246.181640625 147889.71875 257.14996337890625 144197.234375 283.8785705566406 64083.53515625 298.21270751953125 208446.953125 299.17144775390625 94428.9609375 299.19732666015625 93560.8046875 305.3240966796875 57869.328125 311.2952880859375 53847.30859375 316.1982421875 9974139.0 316.2232666015625 4098162.75 316.2355651855469 71456.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL3 PEPMASS=345.249584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL3 SCANS=14314 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-8902000000-08ed1d19c092ef56e315 MS2_EXPLAINED_INTENSITY=0.796 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049591064453125 3892.086669921875 60.579063415527344 3189.530029296875 65.54791259765625 3019.64697265625 67.05426788330078 3530.104248046875 69.06985473632812 3104.51123046875 70.06512451171875 4828.89111328125 71.90270233154297 2581.375732421875 84.04437255859375 4017.887451171875 84.08079528808594 237846.703125 84.08251190185547 5849.07763671875 90.97663879394531 4062.92529296875 96.02215576171875 2669.661376953125 101.10743713378906 6540.609375 101.70976257324219 2460.949951171875 105.21955871582031 2397.45068359375 110.06227111816406 2629.09375 112.07585906982422 8260.978515625 115.81312561035156 2533.19189453125 122.80834197998047 2860.984130859375 123.4124526977539 2605.9814453125 125.3525390625 2725.136474609375 126.22110748291016 2554.8583984375 129.1023712158203 147626.8125 130.08641052246094 20436.2734375 141.95166015625 2605.68212890625 147.1129608154297 52515.421875 154.12289428710938 3686.049560546875 159.47486877441406 2823.949951171875 181.13372802734375 7567.1953125 196.16787719726562 3035.37548828125 199.144287109375 29176.556640625 207.36546325683594 2804.716552734375 208.2567901611328 2909.5634765625 251.28683471679688 3212.1748046875 255.57923889160156 2512.962890625 337.8185729980469 2752.20458984375 345.2139892578125 3766.48974609375 345.249755859375 68944.75 358.1749572753906 2925.364013671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL4 PEPMASS=345.249801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL4 SCANS=631 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-7902000000-401c3973375244c08c90 MS2_EXPLAINED_INTENSITY=0.8613 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.014896392822266 22170.859375 56.04953384399414 257459.90625 58.20917892456055 23653.462890625 58.76020431518555 23577.369140625 63.39463806152344 24007.916015625 67.05427551269531 85427.390625 69.06991577148438 161698.734375 70.06515502929688 278829.59375 71.0491943359375 150521.640625 75.90436553955078 23775.087890625 83.06040954589844 379677.1875 84.04439544677734 2033475.375 84.0607681274414 23413.958984375 84.07658386230469 31036.75390625 84.08073425292969 11952570.0 84.08403015136719 39821.13671875 84.64248657226562 20711.326171875 85.02848052978516 26046.486328125 85.06477355957031 78354.984375 85.19026184082031 23772.16015625 87.91845703125 22212.845703125 88.07572174072266 870076.1875 88.41619873046875 23023.919921875 95.0492172241211 24985.03515625 95.06037902832031 35964.8359375 101.07099914550781 205752.6875 101.10736846923828 353219.84375 102.05496978759766 58537.4375 110.0713119506836 26157.716796875 110.61009216308594 31427.3671875 111.09178161621094 144179.890625 112.07574462890625 324525.28125 116.0705795288086 26249.24609375 118.28134155273438 20765.5703125 129.06590270996094 80125.8828125 129.09429931640625 28444.001953125 129.10232543945312 8628583.0 129.1076202392578 35510.00390625 129.10838317871094 29821.408203125 130.0499725341797 705963.5 130.0863800048828 1476886.375 130.08958435058594 41684.0078125 145.2068328857422 19293.134765625 146.39450073242188 23978.46875 147.07650756835938 1002516.1875 147.11288452148438 2819422.0 154.0863800048828 38347.359375 154.1227264404297 99534.9140625 164.97222900390625 23496.599609375 167.11788940429688 23864.896484375 168.8442840576172 24498.673828125 169.26800537109375 21575.412109375 171.07655334472656 28222.16796875 171.1128387451172 104840.1953125 175.11900329589844 29669.78125 181.13365173339844 495030.65625 199.10780334472656 567595.3125 199.1442108154297 1806992.875 213.1235809326172 38053.97265625 217.1547393798828 169263.734375 219.4875030517578 21331.03125 240.1348876953125 33779.87109375 257.1610412597656 53348.4609375 258.1451721191406 25051.87890625 274.311767578125 23274.291015625 275.1730041503906 28274.427734375 275.2079162597656 75275.8203125 327.2030334472656 30554.861328125 327.2394104003906 242743.375 328.18707275390625 110578.1015625 330.30743408203125 22907.283203125 332.8114929199219 21578.205078125 345.1901550292969 104539.75 345.21343994140625 1206618.75 345.2276306152344 53252.625 345.2497863769531 3642462.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL5 PEPMASS=348.195232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N3O4S/c1-3-6-13(19)17-11(7-4-5-9-16)14(20)18-12(15(21)22)8-10-23-2/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=UGYBFPBGZFVTKE-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL5 SCANS=882 ADDUCT=[M+H]+ EXACTMASS=347.18788 FORMULA=C15H29N3O4S SPLASH=splash10-003s-7901000000-5b3c672f84f751b6c7ae MS2_EXPLAINED_INTENSITY=0.9068 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.17662048339844 17682.865234375 50.36842727661133 19265.16015625 52.25922393798828 17025.89453125 55.05430603027344 17932.84375 55.1896858215332 18756.900390625 56.04954147338867 260582.640625 56.115257263183594 17028.55078125 56.5504264831543 17294.767578125 58.9949836730957 23478.375 60.05567932128906 58069.84765625 60.94416046142578 17048.865234375 61.010704040527344 94654.09375 61.95505905151367 18774.71875 67.05426788330078 52014.875 69.03355407714844 21887.37890625 69.06993865966797 156079.828125 70.06519317626953 718942.1875 71.04918670654297 196842.265625 72.08085632324219 57871.6796875 73.33919525146484 21075.833984375 76.02157592773438 223708.34375 76.76481628417969 20733.89453125 78.32207489013672 19571.408203125 80.03340148925781 19147.37890625 83.0604019165039 386332.21875 84.04444122314453 1305518.625 84.080810546875 7552069.5 84.08392333984375 46914.109375 85.06490325927734 21989.267578125 85.08428955078125 46001.94140625 88.07576751708984 914877.6875 88.07752990722656 32750.826171875 94.0653076171875 17660.63671875 95.0604476928711 104475.21875 96.1974105834961 20457.3984375 97.24019622802734 17261.875 101.07105255126953 162226.234375 101.10737609863281 179330.1875 101.4449234008789 18841.31640625 102.05504608154297 83212.046875 104.05294036865234 193806.71875 104.51053619384766 18217.544921875 110.51961517333984 19670.5625 111.09183502197266 132057.09375 112.07583618164062 252581.703125 112.08699798583984 136925.203125 113.0711441040039 23931.20703125 113.82246398925781 18002.939453125 114.1026611328125 30156.224609375 115.0868148803711 120579.6171875 116.0708236694336 93836.171875 116.22242736816406 17339.935546875 122.09657287597656 40125.75390625 129.06597900390625 80568.46875 129.1023712158203 8540015.0 129.10824584960938 31399.990234375 130.0500030517578 123681.578125 130.08644104003906 40602.3125 130.09762573242188 52599.828125 130.105712890625 44886.16015625 131.10696411132812 21169.349609375 133.03179931640625 96142.5234375 142.96754455566406 22333.5703125 147.11280822753906 37541.6796875 147.23252868652344 17814.203125 150.0585174560547 233608.734375 154.0865478515625 23066.052734375 154.12290954589844 58121.5078125 158.09251403808594 105750.546875 165.53292846679688 21055.787109375 167.08172607421875 32405.05078125 171.1128692626953 193455.34375 175.1190643310547 136194.5 181.1337127685547 679072.25 186.11257934570312 28264.837890625 199.10792541503906 955521.5625 199.14430236816406 2845269.0 199.79287719726562 19281.865234375 210.12387084960938 44214.0546875 213.08726501464844 25709.2421875 215.1215057373047 23529.185546875 217.1548614501953 253124.484375 227.15057373046875 53198.55859375 245.1610107421875 131235.3125 254.18673706054688 36164.5 260.10662841796875 26173.271484375 261.0906677246094 71843.03125 261.1009521484375 23989.162109375 263.8326110839844 18688.564453125 278.1536865234375 59920.29296875 293.7487487792969 19603.60546875 312.1745910644531 28741.580078125 328.1049499511719 21592.068359375 330.18505859375 117797.3984375 331.1689147949219 54289.03515625 348.17041015625 993388.375 348.1952819824219 1247019.25 348.2141418457031 33891.3046875 349.61181640625 21249.6640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL6 PEPMASS=364.223019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O4/c1-2-8-17(23)21-15(11-6-7-12-20)18(24)22-16(19(25)26)13-14-9-4-3-5-10-14/h3-5,9-10,15-16H,2,6-8,11-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=ZQEXIECQRYWZJT-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL6 SCANS=702 ADDUCT=[M+H]+ EXACTMASS=363.21581 FORMULA=C19H29N3O4 SPLASH=splash10-00ai-4901000000-3f3b07711f4293e7e170 MS2_EXPLAINED_INTENSITY=0.9071 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.070987701416016 39941.6875 56.04956817626953 205735.515625 56.62839889526367 36410.41015625 59.00325393676758 40106.1796875 59.017948150634766 34583.359375 60.04439926147461 81160.765625 64.47576904296875 35363.60546875 67.05430603027344 102943.15625 69.06987762451172 164499.875 70.06517791748047 180101.359375 71.04917907714844 233134.53125 73.8033447265625 34461.1796875 74.02362060546875 42638.53515625 78.66228485107422 34461.47265625 79.28057861328125 32509.857421875 82.31523132324219 31165.4609375 83.06044006347656 203715.8125 84.04441833496094 1345199.5 84.08080291748047 11718549.0 84.08403015136719 56058.94140625 88.07572937011719 389390.0 91.0543441772461 76322.015625 93.06993865966797 70596.1796875 95.04927825927734 41368.90625 101.07098388671875 156179.015625 101.107421875 284989.125 102.05504608154297 74624.0703125 103.0542984008789 193709.390625 104.05274963378906 38477.77734375 107.04936218261719 49040.234375 110.07140350341797 319899.09375 111.07474517822266 112146.1015625 111.09178161621094 97118.984375 112.07577514648438 329858.0625 118.06541442871094 167445.71875 119.72013854980469 42551.2109375 120.0809097290039 9455183.0 120.08648681640625 60565.1484375 121.08436584472656 35220.39453125 129.0658416748047 46220.2421875 129.1023712158203 11133307.0 129.10769653320312 42533.26171875 129.10842895507812 54202.64453125 130.05006408691406 647113.875 130.08639526367188 1459767.5 130.88818359375 36102.94921875 130.92385864257812 41406.70703125 134.9633026123047 36605.07421875 147.0765380859375 942095.375 147.1129150390625 2329294.0 150.0584259033203 124081.1484375 151.06190490722656 59165.02734375 151.84228515625 34981.48828125 153.17127990722656 35227.91015625 154.12277221679688 180109.390625 156.0769500732422 96065.34375 157.08026123046875 47057.45703125 166.0533905029297 112147.21875 166.08636474609375 170836.265625 166.33447265625 39029.03125 171.1128692626953 106775.640625 181.1336669921875 771850.3125 184.85659790039062 38490.921875 190.12277221679688 709010.25 199.10780334472656 439175.3125 199.14427185058594 3060243.25 206.1239471435547 39801.4296875 207.1128692626953 43182.28125 207.6529998779297 37787.2109375 213.80804443359375 41038.5859375 217.1549072265625 299897.28125 218.11778259277344 340387.1875 228.1057586669922 38560.95703125 236.64370727539062 37079.01171875 248.19007873535156 43750.8515625 267.3387756347656 34308.296875 267.666015625 35379.4375 294.181640625 182434.703125 294.62664794921875 47903.1484375 318.21685791015625 61661.75 328.20245361328125 60166.77734375 346.2126770019531 211399.390625 347.1966857910156 60209.9765625 358.6910095214844 37548.0546875 364.1919860839844 101085.453125 364.22332763671875 3470472.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL7 PEPMASS=318.202413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O5/c1-3-6-11(19)16-10(7-4-5-8-15)13(20)17-12(9(2)18)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=SOLOYKRBGXZSOV-SCVCMEIPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL7 SCANS=651 ADDUCT=[M+H]+ EXACTMASS=317.19507 FORMULA=C14H27N3O5 SPLASH=splash10-003r-7902000000-4c549754e0f17cd93047 MS2_EXPLAINED_INTENSITY=0.8998 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.40312194824219 37838.90234375 52.64548873901367 44881.859375 55.05426025390625 41071.95703125 56.04957580566406 464083.46875 57.03358459472656 60128.5703125 58.06520080566406 61669.25 58.08136749267578 38714.97265625 61.010807037353516 56916.0 61.56288146972656 40640.640625 61.991241455078125 40182.66015625 62.179290771484375 42270.1484375 62.9681282043457 47910.15234375 64.48553466796875 38476.66015625 65.80476379394531 41180.23046875 67.05426788330078 90453.390625 68.37981414794922 45073.09765625 69.0699234008789 217370.296875 70.02875518798828 60367.66015625 70.065185546875 257820.9375 71.0492172241211 557792.5 71.068603515625 59751.45703125 74.0040512084961 45390.84765625 74.02371215820312 69942.09375 74.06010437011719 3201532.25 77.8333511352539 46004.14453125 83.06040954589844 56103.7265625 84.04442596435547 381106.78125 84.07733154296875 70284.7734375 84.08081817626953 12852729.0 85.08409118652344 46687.53515625 87.05535125732422 365099.375 88.03941345214844 128681.375 88.07572937011719 90779.0546875 94.06521606445312 73658.8359375 98.09659576416016 52593.67578125 100.03240203857422 43175.8828125 101.10742950439453 392154.59375 102.05503845214844 97559.8359375 102.0914306640625 47333.2578125 102.25106811523438 47019.6796875 111.09188842773438 193229.125 112.0758285522461 318756.8125 113.07117462158203 46986.6796875 120.06571960449219 100356.015625 121.69277954101562 49027.1015625 126.09147644042969 150270.96875 127.27435302734375 41052.33203125 128.07064819335938 63047.9921875 129.10240173339844 11551271.0 129.39996337890625 44338.2421875 130.05010986328125 224279.65625 130.08642578125 1049135.5 130.66030883789062 41295.21875 133.0609893798828 175625.03125 133.50222778320312 44175.23828125 138.5564422607422 40425.78125 144.10208129882812 340060.0625 147.07664489746094 185542.625 147.1129608154297 1378702.5 152.85585021972656 44224.31640625 154.08656311035156 145776.484375 154.12298583984375 147927.984375 157.0970458984375 83630.125 171.11300659179688 85317.9609375 172.09686279296875 368969.25 181.1336669921875 898011.0 185.09202575683594 250382.21875 185.12835693359375 45933.52734375 191.42286682128906 43720.93359375 199.1443328857422 3832745.25 207.4600372314453 39228.5390625 217.15496826171875 181212.5 230.15048217773438 78737.1796875 235.119873046875 41030.8046875 238.1552276611328 57360.06640625 248.1607208251953 147342.21875 253.3623046875 38500.6953125 278.2301940917969 41595.20703125 282.1817626953125 139478.421875 300.1551513671875 59983.01171875 300.1921081542969 1626792.375 301.17523193359375 73410.4609375 318.1776428222656 51923.54296875 318.2026672363281 3456829.25 341.3489074707031 53997.98046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL8 PEPMASS=380.218018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PFOZXQRFVIVAKS-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL8 SCANS=652 ADDUCT=[M+H]+ EXACTMASS=379.21072 FORMULA=C19H29N3O5 SPLASH=splash10-003r-4901000000-e5bfbfc1819dcb5dd1d4 MS2_EXPLAINED_INTENSITY=0.8877 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.77071762084961 46145.140625 52.040260314941406 43044.90234375 52.14113235473633 44563.63671875 56.04953384399414 173808.46875 59.59614944458008 46611.859375 60.99690628051758 48897.59765625 62.73145294189453 43486.51953125 64.57036590576172 44793.6328125 65.71683502197266 51227.1640625 66.56148529052734 50084.5234375 67.05426788330078 99944.328125 67.54285430908203 46618.71875 69.06990814208984 184510.0 69.77291107177734 52927.06640625 70.06521606445312 157591.84375 71.04912567138672 224810.46875 82.12934875488281 48329.35546875 83.3316650390625 43931.75 84.04446411132812 177779.046875 84.07760620117188 43255.8203125 84.07793426513672 65943.1953125 84.080810546875 12266036.0 85.06484985351562 63062.21875 85.76651763916016 48530.08984375 87.03063201904297 41732.1640625 88.07563781738281 42235.3515625 91.05252075195312 84593.921875 91.05428314208984 1092746.125 95.1806411743164 46303.53515625 97.27943420410156 46802.0546875 98.65802001953125 43791.8828125 101.1073989868164 268286.28125 107.04926300048828 182417.390625 111.09197235107422 107617.9140625 112.07586669921875 302834.78125 114.24600219726562 53439.74609375 119.04930877685547 980372.0625 123.04412078857422 92874.3046875 126.91300964355469 51300.5078125 129.1023712158203 11042612.0 129.65396118164062 45346.51953125 130.04995727539062 78728.7265625 130.08639526367188 1834347.875 130.08961486816406 80571.4375 136.07582092285156 9119343.0 147.04412841796875 86143.203125 147.07647705078125 198711.84375 147.11293029785156 3022321.75 154.12271118164062 154980.953125 165.05477905273438 89218.390625 168.97996520996094 48151.703125 176.4027099609375 45017.3515625 181.13368225097656 812145.5625 182.0811767578125 131228.0 199.144287109375 3449146.5 202.1228790283203 43388.046875 206.11773681640625 1094829.0 217.1549530029297 359624.75 226.3742218017578 44942.68359375 234.1127471923828 548322.375 247.1446075439453 72027.5390625 271.73095703125 47665.7890625 274.1763000488281 113494.5234375 309.6939392089844 47666.59765625 310.176513671875 208106.703125 344.1978759765625 51060.58203125 362.2077331542969 168577.359375 363.19140625 87357.75 380.21820068359375 4770956.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWL9 PEPMASS=303.137434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Met-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5S/c1-4-5-10(17)14-9(6-7-21-3)12(18)15-11(8(2)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11+/m1/s1 INCHIAUX=LFUQOPKWFOYKJW-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWL9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWL9 SCANS=1149 ADDUCT=[M-H2O+H]+ EXACTMASS=320.14059 FORMULA=C13H24N2O5S SPLASH=splash10-0udi-9617000000-10a3f061b65995bab4d5 MS2_EXPLAINED_INTENSITY=0.6637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.2998046875 4126.59912109375 56.04956817626953 206375.734375 56.98597717285156 3957.99267578125 57.03358459472656 62236.796875 57.07006072998047 4308.15380859375 58.065208435058594 150458.0 60.055686950683594 46954.67578125 61.01072311401367 140491.578125 62.90771484375 5290.88134765625 64.08196258544922 4110.578125 66.17166900634766 3956.671630859375 67.05445098876953 4652.73095703125 68.04957580566406 13567.6962890625 69.03356170654297 4215.43115234375 70.06519317626953 217141.28125 70.68223571777344 4528.951171875 71.04918670654297 61064.390625 71.06854248046875 16467.45703125 72.05255126953125 5093.40283203125 72.0682373046875 7427.78369140625 72.08084869384766 12141.1630859375 74.06010437011719 7545.78759765625 75.02639770507812 8935.599609375 75.04413604736328 36419.390625 82.06514739990234 16578.400390625 83.06044006347656 20989.52734375 84.04444122314453 309906.59375 84.08084106445312 282062.875 86.13679504394531 5217.625 87.02632141113281 16852.640625 88.07567596435547 17478.708984375 89.07891082763672 4386.0712890625 94.06519317626953 52281.4921875 95.06047821044922 14559.5068359375 96.08085632324219 8209.732421875 97.076171875 8862.4892578125 98.06014251708984 23275.123046875 98.09651184082031 81574.34375 100.0757827758789 5512.59375 102.05503845214844 84157.0390625 104.0529556274414 74971.578125 110.06013488769531 4908.30615234375 110.07136535644531 35771.1484375 110.09654235839844 17865.009765625 111.0918197631836 75496.078125 112.0870132446289 31977.126953125 114.10267639160156 8935.7890625 115.0866928100586 13693.7021484375 115.28644561767578 3957.6318359375 116.07075500488281 40783.98828125 116.09007263183594 5002.7646484375 120.08081817626953 7716.52490234375 120.77739715576172 3931.9013671875 122.06023406982422 13787.017578125 124.07575988769531 4755.64892578125 126.09152221679688 265345.71875 128.07083129882812 29307.80078125 128.1071014404297 12739.2568359375 129.10243225097656 8868.6142578125 130.06854248046875 28229.07421875 130.08645629882812 6888.31298828125 130.09754943847656 13522.197265625 131.1240692138672 3764.27392578125 133.03195190429688 58194.8515625 139.08668518066406 33425.7890625 149.93960571289062 3946.619140625 150.0583953857422 50550.39453125 154.08645629882812 25857.748046875 156.07681274414062 16991.55078125 157.10842895507812 9762.7431640625 158.092529296875 18658.630859375 159.09530639648438 12353.447265625 163.12290954589844 7152.61279296875 170.0631103515625 5189.97900390625 172.0967559814453 20480.904296875 175.11911010742188 117500.203125 176.07415771484375 135857.078125 181.1337127685547 36265.09375 185.0922088623047 19859.21875 186.07635498046875 4765.1455078125 187.0900421142578 14114.9052734375 190.05325317382812 15041.9619140625 205.10073852539062 5988.478515625 209.12864685058594 50753.765625 211.10787963867188 32442.79296875 211.12734985351562 7249.05322265625 215.08502197265625 6177.3701171875 216.06881713867188 5644.26806640625 216.1177520751953 5793.39306640625 223.39002990722656 4394.42138671875 228.15377807617188 8785.71484375 229.13729858398438 11661.123046875 233.09547424316406 27991.798828125 240.10438537597656 3845.219482421875 255.134033203125 37224.23828125 257.1321716308594 109547.203125 259.1112976074219 10211.2333984375 285.1354675292969 5433.3564453125 286.1875305175781 13704.1298828125 303.1151428222656 5464.2451171875 303.1376037597656 1041910.5 303.1866149902344 93165.3671875 303.20269775390625 8797.3408203125 303.2142028808594 334722.03125 303.23089599609375 8186.54150390625 315.515380859375 4243.59619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLA PEPMASS=332.145111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O7/c1-2-3-10(18)15-8(6-9(14)17)12(21)16-7(13(22)23)4-5-11(19)20/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7-,8-/m0/s1 INCHIAUX=NEDICNIHJMTBEA-YUMQZZPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLA SCANS=643 ADDUCT=[M+H]+ EXACTMASS=331.13795 FORMULA=C13H21N3O7 SPLASH=splash10-001i-9812000000-c2b97898c4c3dc82f624 MS2_EXPLAINED_INTENSITY=0.7872 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.093990325927734 10378.033203125 51.89631652832031 10067.216796875 55.029029846191406 10402.7919921875 55.05433654785156 12530.423828125 56.04956817626953 58509.27734375 58.06527328491211 8808.7314453125 60.04444885253906 361107.28125 60.05568313598633 123198.453125 65.74420166015625 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332.192626953125 1967980.75 332.2139587402344 16590.47265625 332.21783447265625 9977.7333984375 332.2441711425781 34104.953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLB PEPMASS=334.14291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H23N3O5S/c1-3-4-11(18)15-9(7-10(14)17)12(19)16-8(13(20)21)5-6-22-2/h8-9H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=MUDFMGSZKBOCNR-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLB SCANS=777 ADDUCT=[M+H]+ EXACTMASS=333.13584 FORMULA=C13H23N3O5S SPLASH=splash10-000i-9710000000-46a45098ea873b370f29 MS2_EXPLAINED_INTENSITY=0.9401 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.404197692871094 2835.57177734375 54.87506866455078 2943.58837890625 55.95043182373047 2794.13818359375 56.049522399902344 72484.4140625 59.35488510131836 3088.12255859375 60.04446029663086 4212.60595703125 60.055580139160156 3712.41552734375 60.3266716003418 2815.598876953125 61.01068878173828 269145.375 64.0954360961914 2842.407958984375 69.06995391845703 5385.71826171875 69.12903594970703 3113.9384765625 69.13746643066406 3167.19677734375 70.02876281738281 74056.015625 70.06512451171875 23945.357421875 70.07330322265625 4189.24267578125 71.04915618896484 109413.046875 71.06851196289062 5711.32373046875 72.08899688720703 2939.416015625 73.02130126953125 2631.96240234375 73.03958129882812 3762.849609375 74.0236587524414 6841.7138671875 74.06005859375 3563.724365234375 75.9082260131836 2759.988525390625 79.90873718261719 2648.135498046875 82.02871704101562 7181.10888671875 83.25550079345703 2898.452392578125 84.04442596435547 12990.9697265625 84.04755401611328 2534.44482421875 84.08077239990234 56864.90234375 85.04780578613281 5678.4033203125 85.0841293334961 16049.0498046875 85.24434661865234 2620.954833984375 86.09642028808594 47441.3984375 87.02633666992188 9425.98828125 87.05528259277344 622537.3125 87.05828094482422 4009.662353515625 87.05855560302734 2816.51220703125 87.09976959228516 21112.33984375 88.0393295288086 29182.49609375 88.07572174072266 14267.3408203125 89.0596923828125 3324.342041015625 98.02363586425781 17993.94921875 98.41276550292969 3069.302490234375 99.00769805908203 3551.330810546875 100.07573699951172 3537.076171875 102.05500793457031 20274.244140625 104.05290985107422 113626.59375 108.03128814697266 2762.168701171875 110.8477783203125 3063.508056640625 111.05535125732422 12708.1279296875 113.07107543945312 4163.0654296875 113.53191375732422 3141.584716796875 115.05025482177734 54268.44921875 118.06525421142578 30703.79296875 124.03936004638672 14545.76953125 125.07093048095703 5865.8134765625 128.07066345214844 5259.13525390625 129.10232543945312 30686.921875 130.04959106445312 3233.574951171875 130.08621215820312 3604.766845703125 130.10569763183594 13879.3564453125 130.10841369628906 3277.4970703125 131.10641479492188 6936.7041015625 133.03182983398438 64648.37109375 136.03936767578125 35082.046875 140.10728454589844 3757.583251953125 147.11288452148438 4987.04931640625 148.06085205078125 3351.42333984375 150.05836486816406 235462.734375 151.06150817871094 4676.36669921875 153.06590270996094 27911.6484375 154.05003356933594 3714.260009765625 156.1382598876953 8563.51171875 157.06080627441406 9450.0078125 157.09719848632812 123902.859375 157.1417694091797 8255.787109375 159.05873107910156 17678.3828125 159.39231872558594 3319.599853515625 167.08154296875 10633.166015625 169.10523986816406 3326.3154296875 170.0924072265625 4582.94775390625 179.96066284179688 2804.38330078125 181.13348388671875 3898.7578125 182.0449676513672 13053.3837890625 184.04261779785156 4926.63818359375 184.13323974609375 4953.412109375 185.0921173095703 310871.90625 185.13662719726562 9104.55078125 199.0712127685547 3494.58544921875 199.14402770996094 4309.05078125 201.06915283203125 4690.29345703125 207.08013916015625 4689.65234375 207.11309814453125 6498.6015625 218.0958251953125 3952.418212890625 223.1077880859375 31078.38671875 229.06411743164062 6494.72265625 247.074951171875 7083.087890625 259.14483642578125 3476.353271484375 264.1018981933594 5664.16259765625 269.1129150390625 3796.969970703125 271.1112060546875 104715.3046875 275.7580871582031 2922.8740234375 299.1061706542969 13464.78515625 317.1167907714844 4309.701171875 321.0211486816406 3053.869140625 334.1866149902344 3904.754638671875 334.1982421875 20283.421875 338.65924072265625 2899.777587890625 359.5123291015625 3358.63720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLC PEPMASS=300.155212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H21N3O5/c1-2-4-11(18)15-8(7-10(14)17)12(19)16-6-3-5-9(16)13(20)21/h8-9H,2-7H2,1H3,(H2,14,17)(H,15,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=CNNOXBLLDXQMMT-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLC SCANS=671 ADDUCT=[M+H]+ EXACTMASS=299.14812 FORMULA=C13H21N3O5 SPLASH=splash10-0089-9732000000-bad4170548aa23e8b9e6 MS2_EXPLAINED_INTENSITY=0.8647 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.35655212402344 3069.632568359375 53.31067657470703 3817.653564453125 54.35780334472656 2645.48046875 56.049556732177734 96602.984375 57.03358840942383 28762.916015625 58.065185546875 45134.07421875 61.01069259643555 12289.494140625 61.71287155151367 2899.625732421875 67.05423736572266 4008.895751953125 67.19933319091797 2878.043701171875 67.3624038696289 3298.657958984375 68.0494384765625 3138.7021484375 69.03351593017578 4114.861328125 69.06989288330078 3877.5849609375 70.02874755859375 18077.412109375 70.06517028808594 764240.625 71.04918670654297 95982.21875 73.07616424560547 3321.475830078125 73.63675689697266 3042.530029296875 74.0600814819336 19903.69140625 74.44554901123047 2819.40771484375 75.04410552978516 13639.1513671875 76.67872619628906 2819.401123046875 78.28791046142578 3196.433837890625 82.02881622314453 6406.95654296875 82.065185546875 17554.44140625 83.0604019165039 51492.70703125 84.04441833496094 412414.46875 84.08080291748047 181863.515625 85.02841186523438 8112.517578125 86.09638977050781 3708.75244140625 87.05534362792969 8420.0068359375 88.07576751708984 14646.1435546875 89.05967712402344 6085.54833984375 89.82221984863281 3482.348876953125 94.06513977050781 6798.353515625 96.04439544677734 4191.54638671875 97.03971099853516 4583.8701171875 98.06006622314453 8647.1689453125 98.09650421142578 45665.578125 99.85562896728516 3815.681640625 101.07096862792969 43966.2578125 101.1074447631836 5479.39794921875 102.05500030517578 24438.048828125 104.81877899169922 3250.375244140625 106.0256576538086 3189.246337890625 110.0600814819336 14761.7001953125 110.07134246826172 8341.8046875 110.0965347290039 8244.8916015625 111.07469940185547 3370.89404296875 111.0916976928711 8845.0458984375 112.07576751708984 8233.5849609375 116.0707778930664 16051.564453125 116.8924789428711 2793.255126953125 119.7315902709961 2847.42626953125 120.84488677978516 3422.806640625 122.06010437011719 10085.287109375 124.0758285522461 3569.323486328125 124.36602020263672 3012.167236328125 126.09144592285156 110437.078125 127.08678436279297 8498.322265625 128.07069396972656 10045.04296875 128.1070556640625 4584.71044921875 129.06590270996094 14339.2919921875 129.1023712158203 80796.4453125 130.0499725341797 227853.421875 132.81390380859375 2941.389892578125 139.08677673339844 5367.86865234375 140.10708618164062 264463.40625 141.06593322753906 3022.82080078125 147.0764617919922 37780.96484375 147.11288452148438 4403.47216796875 150.05491638183594 6151.32275390625 151.08641052246094 3949.876220703125 154.0863494873047 95865.1640625 156.06565856933594 23981.359375 157.06068420410156 5099.306640625 167.08155822753906 11328.6513671875 168.06561279296875 4311.64404296875 168.10198974609375 256715.375 170.0448760986328 15531.533203125 171.1129608154297 51666.41796875 172.09690856933594 23791.3203125 173.09214782714844 43310.23046875 181.13352966308594 11169.5 185.0922088623047 13577.9609375 196.0604705810547 10428.6220703125 199.10780334472656 4792.31982421875 199.14422607421875 36400.52734375 199.85081481933594 2951.707275390625 211.107666015625 10199.181640625 211.3960723876953 3076.8837890625 212.1030731201172 43691.33984375 213.0871124267578 262067.625 213.12364196777344 3539.473388671875 225.6548309326172 3263.228759765625 230.0773162841797 7137.82080078125 230.11376953125 18856.537109375 230.1498565673828 6154.361328125 239.1031494140625 3924.916748046875 254.15013122558594 15183.94140625 255.09765625 9358.158203125 255.13360595703125 10397.5244140625 256.1294860839844 3623.7119140625 265.1176452636719 3556.930908203125 270.9652099609375 3141.98388671875 276.5210266113281 3019.2001953125 280.2203063964844 3328.898193359375 282.14495849609375 14629.9287109375 282.1811218261719 11581.447265625 283.09234619140625 13457.712890625 283.1290283203125 198942.515625 283.1651611328125 8066.82080078125 287.72589111328125 3175.9453125 300.1195068359375 6521.64990234375 300.15557861328125 385355.46875 300.1918640136719 112858.015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLD PEPMASS=360.187531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Asp-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O6/c1-2-4-10(20)18-9(7-11(21)22)12(23)19-8(13(24)25)5-3-6-17-14(15)16/h8-9H,2-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)(H4,15,16,17)/t8-,9-/m0/s1 INCHIAUX=SJUYBGUCYNYTJS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLD SCANS=707 ADDUCT=[M+H]+ EXACTMASS=359.18048 FORMULA=C14H25N5O6 SPLASH=splash10-03k9-9515000000-8c4f8492805eee2db318 MS2_EXPLAINED_INTENSITY=0.6906 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.72614288330078 9036.4208984375 55.028953552246094 9442.16796875 55.532142639160156 10641.861328125 58.248748779296875 9745.5576171875 58.925724029541016 9270.85546875 60.055667877197266 193915.328125 61.19313049316406 10536.994140625 62.483219146728516 10137.0947265625 63.34763717651367 8640.412109375 63.51930236816406 9510.36328125 64.468505859375 9476.4267578125 67.45938873291016 10788.4716796875 68.0494613647461 19987.005859375 69.94644165039062 9556.3505859375 70.02877807617188 65256.5234375 70.06514739990234 1622381.25 70.06678771972656 18386.51171875 71.04917907714844 244878.109375 71.06848907470703 105651.078125 72.05247497558594 11574.1806640625 72.08080291748047 160016.921875 74.02372741699219 23690.482421875 84.04444122314453 16556.298828125 84.08078002929688 92737.2109375 85.07604217529297 16457.921875 85.45938110351562 9894.6689453125 86.09645080566406 61455.9375 87.05525207519531 88735.140625 87.09977722167969 37730.25 88.03932189941406 632167.1875 88.04113006591797 19395.716796875 88.05860900878906 11322.046875 88.0757064819336 256886.140625 89.0427017211914 12833.9677734375 89.07904815673828 10029.0869140625 95.06040954589844 233153.8125 96.0443344116211 9586.0126953125 96.06378936767578 28801.240234375 97.07606506347656 106541.7265625 97.70276641845703 9362.814453125 98.02364349365234 17809.2109375 98.06005096435547 48985.625 102.05501556396484 11075.412109375 110.0237045288086 15108.6689453125 110.07131958007812 23087.701171875 111.07470703125 18806.5234375 112.08700561523438 381741.6875 113.07093811035156 79939.5078125 113.09034729003906 23845.939453125 114.05494689941406 13221.0283203125 114.10267639160156 103653.3984375 115.086669921875 266630.3125 115.09971618652344 10033.7265625 116.0345687866211 10406.5859375 116.0707015991211 264561.75 116.08998107910156 26290.640625 118.06517791748047 12006.8115234375 124.26992797851562 10490.4990234375 125.07106018066406 17663.04296875 125.09991455078125 9319.873046875 129.10235595703125 69706.265625 130.09754943847656 122096.7109375 133.06076049804688 13026.5244140625 133.09744262695312 10493.76171875 133.72877502441406 9705.150390625 134.55001831054688 9642.1240234375 140.04550170898438 15250.46875 140.0818328857422 34357.58984375 141.13865661621094 14063.95703125 150.05496215820312 23892.837890625 157.10841369628906 10837.171875 158.08135986328125 22909.17578125 158.0924530029297 249835.8125 159.09564208984375 16696.49609375 167.08187866210938 14923.94921875 167.11798095703125 17039.55859375 175.11903381347656 499786.53125 176.12240600585938 36070.9765625 181.48431396484375 10417.5751953125 182.12899780273438 25190.404296875 185.0921630859375 20023.751953125 185.1284942626953 50549.91015625 186.07620239257812 28042.771484375 186.09564208984375 10687.44140625 186.11276245117188 57239.21875 193.32363891601562 9640.8984375 196.06065368652344 18400.724609375 196.0718231201172 40501.1015625 199.1442413330078 16826.40234375 210.08753967285156 10756.1826171875 210.1237335205078 107456.5859375 213.08740234375 17879.478515625 227.15042114257812 177653.25 228.1343994140625 34190.6796875 228.1538543701172 31707.578125 229.1308135986328 9191.6396484375 230.11331176757812 15872.951171875 231.3087158203125 10705.60546875 238.0822296142578 12433.345703125 245.16087341308594 257884.8125 246.1647186279297 59355.9609375 247.16566467285156 20712.033203125 252.99423217773438 10885.359375 255.10916137695312 18673.001953125 273.1192932128906 55872.76953125 273.6815185546875 10644.6240234375 342.17791748046875 17715.375 343.160888671875 18980.443359375 343.1811218261719 27668.072265625 360.1880187988281 1960428.375 360.2071838378906 357700.53125 360.2285461425781 12168.3564453125 360.23504638671875 14666.0869140625 360.2510070800781 181295.328125 384.3041076660156 10376.548828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLE PEPMASS=341.145538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asp-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c1-2-3-11(19)17-9(5-12(20)21)13(22)18-10(14(23)24)4-8-6-15-7-16-8/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=UZQBXPLULQUEFY-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLE SCANS=695 ADDUCT=[M+H]+ EXACTMASS=340.13828 FORMULA=C14H20N4O6 SPLASH=splash10-03di-2911000000-996872ef71f4da67b377 MS2_EXPLAINED_INTENSITY=0.826 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.237369537353516 5060.029296875 55.71379089355469 4214.70068359375 56.04960632324219 12623.7978515625 58.70398712158203 4340.5810546875 62.820648193359375 5416.9296875 66.22461700439453 4286.638671875 68.04952239990234 15164.234375 70.02880096435547 35944.9453125 70.065185546875 37136.9140625 71.03215026855469 4941.1123046875 71.04916381835938 49378.50390625 71.06857299804688 4615.73828125 71.86097717285156 4649.21728515625 72.08078002929688 4983.880859375 76.09258270263672 5014.9716796875 78.73467254638672 5075.3115234375 80.51839447021484 5021.58056640625 81.04470825195312 22315.1953125 82.05266571044922 17841.599609375 83.06041717529297 269056.1875 84.06381225585938 24334.220703125 84.06517028808594 5037.4208984375 86.096435546875 54520.40625 87.05534362792969 63991.48046875 87.09981536865234 31658.98828125 88.03934478759766 346522.8125 88.05240631103516 5592.2470703125 88.05858612060547 14888.638671875 88.0757064819336 5685.74462890625 88.698974609375 4685.1982421875 91.0090560913086 5052.48583984375 93.0447769165039 214474.4375 93.04617309570312 4117.41064453125 93.04669952392578 6423.9169921875 94.0480728149414 20944.806640625 95.06043243408203 197581.671875 96.06378173828125 26621.69140625 97.07582092285156 4498.99755859375 97.69422149658203 4720.380859375 100.3248519897461 4373.30322265625 105.2070541381836 4541.22998046875 105.99272155761719 5668.36767578125 108.05570220947266 7495.7890625 110.07128143310547 2915084.0 110.07646179199219 12285.1279296875 111.05541229248047 18685.990234375 111.06845092773438 81573.65625 111.07476043701172 370580.84375 111.07752990722656 13819.630859375 112.07174682617188 7320.46142578125 112.07808685302734 21117.228515625 112.08696746826172 6330.212890625 115.22708892822266 4827.12841796875 120.0557861328125 6635.35595703125 121.03985595703125 6460.18701171875 122.07135772705078 8436.8037109375 134.07139587402344 7067.0712890625 136.05064392089844 19923.955078125 136.08712768554688 32633.29296875 138.06614685058594 6859.06005859375 140.80650329589844 5170.849609375 150.58509826660156 4714.865234375 156.0768585205078 894375.0 157.07379150390625 19314.03515625 157.0802001953125 131958.234375 158.08070373535156 24023.119140625 162.0662841796875 12569.7666015625 162.10240173339844 4875.4765625 165.0771026611328 9017.6240234375 166.06106567382812 10475.8037109375 172.0503692626953 8256.4384765625 180.11328125 380795.125 180.11708068847656 3531.8037109375 180.11875915527344 7689.81298828125 181.109619140625 4648.2529296875 181.11167907714844 6519.9921875 181.11656188964844 58950.4609375 182.11973571777344 8138.685546875 185.0919189453125 6280.2353515625 190.06130981445312 45429.19921875 191.06454467773438 12696.7666015625 207.0879364013672 30329.0 208.0718231201172 5591.8251953125 208.0912322998047 7932.66064453125 208.1016387939453 8563.4697265625 208.10821533203125 422896.75 209.11138916015625 87489.7265625 210.114501953125 20901.697265625 225.09837341308594 20115.248046875 226.1187744140625 15168.0830078125 235.08255004882812 10927.568359375 236.0668182373047 30483.68359375 237.0702667236328 8481.048828125 248.93905639648438 6425.7373046875 253.04373168945312 6408.06591796875 253.0933380126953 58433.9375 254.09722900390625 8848.5986328125 271.1038818359375 82004.578125 277.1295471191406 8691.5126953125 279.1448974609375 6537.93701171875 322.5274353027344 6196.38232421875 323.1353454589844 113683.03125 323.154296875 16049.474609375 323.1988220214844 10576.7431640625 324.1385498046875 42117.984375 341.13360595703125 12424.39453125 341.145751953125 368103.21875 341.1650085449219 47820.89453125 341.2088928222656 45981.8046875 342.2138977050781 12832.0107421875 359.39752197265625 5386.23583984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLF PEPMASS=332.181549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O6/c1-2-5-11(18)16-10(8-12(19)20)13(21)17-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=UWAPKKIYDKLNFH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLF SCANS=708 ADDUCT=[M+H]+ EXACTMASS=331.17434 FORMULA=C14H25N3O6 SPLASH=splash10-001i-9602000000-371dfdcc2385efa74461 MS2_EXPLAINED_INTENSITY=0.8198 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.00035858154297 14544.4599609375 55.05436706542969 25915.390625 56.04954147338867 85008.71875 60.04445266723633 394011.59375 60.05569076538086 152153.640625 65.46453857421875 16927.66015625 67.05433654785156 31941.3203125 69.06990051269531 33184.6484375 70.02879333496094 118355.3515625 70.06342315673828 17335.435546875 70.06362915039062 19021.353515625 70.06517028808594 1298300.375 71.0491714477539 345520.3125 72.08081817626953 134426.828125 73.18790435791016 13947.6904296875 74.02365112304688 26555.30078125 82.06520080566406 33588.1640625 83.06045532226562 46790.75390625 84.04439544677734 409395.03125 84.0807876586914 3434511.0 84.08351135253906 34407.91796875 84.0839614868164 14841.8134765625 85.04771423339844 34741.515625 85.06488800048828 20133.80078125 85.08415222167969 331545.0625 86.0964584350586 121758.6171875 87.0553207397461 343219.375 87.09983825683594 53724.453125 88.0393295288086 575017.625 88.05863189697266 28446.384765625 88.07572937011719 271316.28125 90.50530242919922 17238.048828125 95.06039428710938 166910.734375 97.07604217529297 57517.0859375 101.07105255126953 37546.59765625 101.10738372802734 63210.28515625 102.05498504638672 84960.6015625 110.25190734863281 14693.8525390625 111.0918197631836 83786.3515625 112.07575988769531 62712.9453125 112.08700561523438 278507.125 113.0709457397461 38939.171875 114.10264587402344 69697.3046875 114.10498046875 18320.837890625 115.05029296875 42611.609375 115.08668518066406 232370.5 116.07073211669922 222132.15625 120.06220245361328 14518.8935546875 129.10235595703125 2297151.0 130.0499267578125 122332.8671875 130.06124877929688 28042.482421875 130.08633422851562 238529.75 130.09768676757812 58429.921875 130.10574340820312 232943.9375 130.1087188720703 30615.88671875 131.08978271484375 16329.9443359375 131.10653686523438 26968.421875 131.22872924804688 14721.9189453125 133.0608367919922 64319.4296875 134.23440551757812 15076.9921875 136.0395050048828 50440.15234375 139.08660888671875 34247.5390625 140.07044982910156 15487.4248046875 141.06597900390625 14095.4873046875 143.21853637695312 15429.4931640625 147.07650756835938 156341.625 147.1128692626953 279445.96875 148.06060791015625 67950.859375 148.1162567138672 19162.728515625 154.12277221679688 35836.33203125 157.09732055664062 58529.265625 158.0813751220703 52575.046875 158.0924835205078 241935.859375 172.096923828125 19768.083984375 173.0919647216797 19603.88671875 175.11900329589844 262313.90625 181.1334686279297 135492.578125 182.12872314453125 26893.244140625 185.0922393798828 115984.2890625 185.12857055664062 23379.720703125 186.07615661621094 52543.87109375 186.1125946044922 57043.484375 199.10791015625 79246.0 199.14419555664062 531166.75 200.11131286621094 19081.2734375 200.14767456054688 87103.59375 202.11903381347656 17306.189453125 203.10328674316406 15786.8466796875 210.08692932128906 14873.146484375 210.1238555908203 92739.4609375 217.1548309326172 46525.6171875 227.11415100097656 20985.20703125 227.15057373046875 126299.828125 227.90809631347656 19298.482421875 245.12478637695312 41022.53515625 245.1607208251953 200598.59375 262.13983154296875 34686.71484375 269.1134338378906 50225.4140625 297.1560974121094 22354.98046875 314.1711120605469 48055.421875 314.1824951171875 79135.109375 315.1756896972656 17271.744140625 332.1816101074219 444224.71875 332.19329833984375 1585405.25 332.2052001953125 29292.169921875 332.24517822265625 45703.44921875 335.04302978515625 15245.490234375 352.16156005859375 15249.9833984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLG PEPMASS=348.169586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Cys-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H25N5O4S/c1-2-4-10(19)17-9(7-23)11(20)18-8(12(21)22)5-3-6-16-13(14)15/h8-9,23H,2-7H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t8-,9-/m0/s1 INCHIAUX=ZQGWIMWBTNPTMA-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLG SCANS=772 ADDUCT=[M+H]+ EXACTMASS=347.16273 FORMULA=C13H25N5O4S SPLASH=splash10-003s-8901000000-af0b3bf2a7f110bdfc57 MS2_EXPLAINED_INTENSITY=0.9102 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.86772155761719 7110.43505859375 52.5909538269043 8533.634765625 56.049564361572266 146569.5 57.348236083984375 7946.392578125 58.689247131347656 7541.20751953125 58.99506378173828 9750.572265625 60.05569839477539 30608.384765625 61.01070785522461 44257.75390625 61.38721466064453 7820.93994140625 62.513633728027344 8609.2314453125 67.05425262451172 25958.94140625 69.06993865966797 47052.02734375 70.06517028808594 329588.6875 71.04918670654297 123216.234375 72.08082580566406 21189.146484375 73.36804962158203 8857.6220703125 74.06010437011719 7899.9345703125 76.02157592773438 105166.7890625 78.89411926269531 7777.48876953125 83.0604019165039 173945.859375 83.8467025756836 8683.8994140625 84.0444107055664 863043.125 84.08079528808594 2472404.25 85.02845764160156 26193.8828125 85.0477066040039 10094.54296875 85.0647964477539 9705.0556640625 85.08415985107422 24548.861328125 86.78530883789062 8958.0810546875 87.02618408203125 10022.357421875 88.07572937011719 519184.53125 95.06038665771484 33290.00390625 96.41695404052734 7474.63916015625 96.9876480102539 8645.1689453125 97.07614135742188 18560.134765625 101.07100677490234 87216.59375 101.10736846923828 65790.609375 102.0550308227539 51939.15625 102.27655029296875 7807.4404296875 104.05288696289062 62713.58203125 111.0916976928711 38240.76953125 112.07574462890625 78526.75 112.08704376220703 85678.0234375 114.10276794433594 12042.970703125 114.26293182373047 7814.21533203125 115.08670806884766 41399.21484375 116.0707015991211 43955.03125 117.32655334472656 7692.8525390625 117.62096405029297 8658.9755859375 126.09137725830078 9278.904296875 129.06590270996094 45868.28125 129.09616088867188 11654.0634765625 129.1023406982422 2563764.25 130.04994201660156 61778.04296875 130.0863800048828 20056.9453125 130.0975799560547 23812.1171875 130.1056671142578 32528.64453125 131.1090087890625 11224.6982421875 133.03182983398438 35368.6640625 137.11761474609375 7984.2509765625 139.55601501464844 8610.0 146.0635528564453 11511.9794921875 150.05844116210938 133908.8125 151.58319091796875 8226.556640625 154.0863494873047 14907.6162109375 154.12271118164062 45415.078125 158.0924530029297 61556.34765625 167.08143615722656 20726.232421875 167.1177215576172 13186.2109375 171.1128692626953 145038.484375 174.0585174560547 10439.5595703125 175.1191864013672 65521.5234375 175.13217163085938 8686.1962890625 181.13363647460938 205998.46875 185.12872314453125 10244.490234375 185.8141632080078 7805.69140625 193.1180419921875 8121.9189453125 199.1078643798828 442878.3125 199.14422607421875 707013.1875 199.15042114257812 16014.55859375 200.09149169921875 10220.3388671875 210.12374877929688 21400.568359375 217.15475463867188 73009.90625 226.031494140625 10097.396484375 227.150146484375 21176.07421875 245.1610870361328 51089.15625 260.1064758300781 12978.6611328125 260.1432189941406 9683.533203125 261.0906982421875 32973.07421875 278.1533508300781 27905.330078125 307.7649841308594 8357.16796875 312.1741027832031 15069.404296875 330.18487548828125 24266.44140625 331.16876220703125 12311.7646484375 348.1701965332031 438666.375 348.1947937011719 271930.875 348.21539306640625 29817.490234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLH PEPMASS=329.127747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Cys-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4S/c1-2-3-11(18)16-10(6-22)12(19)17-9(13(20)21)4-8-5-14-7-15-8/h5,7,9-10,22H,2-4,6H2,1H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=PRCZSVOUFLOPKP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLH SCANS=698 ADDUCT=[M+H]+ EXACTMASS=328.12053 FORMULA=C13H20N4O4S SPLASH=splash10-08fr-3911000000-df8818ae0fc2f515e3a3 MS2_EXPLAINED_INTENSITY=0.8816 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.31233215332031 2789.2822265625 55.16010665893555 3213.37060546875 55.69907760620117 3477.337646484375 56.04955291748047 9375.2041015625 56.12004852294922 2786.653076171875 56.35970687866211 2744.39013671875 58.99508285522461 27899.939453125 60.373600006103516 3253.654296875 61.46674346923828 3492.5556640625 61.98587417602539 2689.380615234375 67.05430603027344 3909.69873046875 68.04952239990234 10438.455078125 69.06996154785156 4615.9794921875 70.065185546875 46780.2265625 71.04918670654297 37958.2578125 71.06853485107422 13216.4208984375 74.06011962890625 14807.373046875 75.0634536743164 4198.1826171875 75.36758422851562 3526.924560546875 76.01873779296875 3122.640380859375 76.0215835571289 262512.125 76.71760559082031 2804.307861328125 81.04479217529297 14344.583984375 82.05256652832031 9561.6875 82.11345672607422 2699.713623046875 83.06041717529297 133335.6875 84.04441833496094 28796.603515625 84.080810546875 103076.5703125 86.09646606445312 32923.9375 88.07569885253906 13824.5849609375 89.07905578613281 5033.5029296875 93.0447769165039 76553.890625 95.06044006347656 93147.6640625 98.0602035522461 3185.198486328125 102.0550765991211 9239.6494140625 108.05577850341797 4474.14990234375 109.0634765625 3103.53662109375 110.06632232666016 5196.2099609375 110.0667953491211 4733.3515625 110.07132720947266 1309297.75 110.07630920410156 4349.44482421875 111.05536651611328 5663.53515625 111.06836700439453 5825.39794921875 111.07478332519531 42844.0078125 112.07172393798828 5345.21875 112.07804107666016 6243.14306640625 112.08699035644531 11456.083984375 115.08670806884766 4287.88818359375 115.85102844238281 3146.735595703125 117.83905029296875 3111.1826171875 124.50968170166016 3183.075439453125 125.01701354980469 5808.21240234375 129.10238647460938 65053.8984375 130.08639526367188 5569.625 132.6808624267578 2671.179931640625 138.0662841796875 5563.64990234375 139.0867156982422 4149.97216796875 142.04327392578125 3811.973388671875 144.4310302734375 2877.604248046875 146.0634002685547 21218.75 147.07650756835938 4081.2080078125 147.1129150390625 8115.76513671875 156.07684326171875 590227.6875 156.13861083984375 3536.668212890625 157.08013916015625 11222.8603515625 158.08079528808594 3818.55810546875 166.0611572265625 4559.49609375 168.05917358398438 23096.208984375 174.0584259033203 13846.33203125 179.09275817871094 8078.9560546875 180.108154296875 6172.8642578125 180.11326599121094 150615.90625 181.11624145507812 3331.112548828125 191.06895446777344 4537.15625 196.05413818359375 11525.1181640625 199.1441192626953 17489.9375 200.0925750732422 3359.4111328125 204.34405517578125 3117.31640625 207.08688354492188 3715.590087890625 208.1082305908203 134308.90625 208.1177215576172 3686.0068359375 209.1114044189453 3222.2744140625 210.11318969726562 3108.141845703125 213.08070373535156 10986.705078125 226.11866760253906 3800.0810546875 241.07542419433594 29237.296875 241.08229064941406 6008.07666015625 242.1329345703125 3340.312255859375 246.90721130371094 2960.84375 248.26910400390625 2859.795166015625 248.79931640625 3735.53857421875 259.0860290527344 52219.390625 277.12939453125 4500.97998046875 283.12255859375 4357.4560546875 287.0762939453125 3503.470703125 311.1175231933594 45379.4296875 311.16217041015625 11927.1640625 312.1750793457031 3376.816162109375 329.1280517578125 215343.6875 329.1473693847656 4327.22216796875 329.1725158691406 8516.7041015625 329.20196533203125 59455.31640625 330.2388610839844 13961.119140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLI PEPMASS=346.160492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H23N3O7/c1-2-3-11(19)16-8(5-7-12(20)21)13(22)17-9(14(23)24)4-6-10(15)18/h8-9H,2-7H2,1H3,(H2,15,18)(H,16,19)(H,17,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1 INCHIAUX=ROOLNQKCGXZBCI-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLI SCANS=651 ADDUCT=[M+H]+ EXACTMASS=345.1536 FORMULA=C14H23N3O7 SPLASH=splash10-003s-9812000000-ac1335c8cf78a33ac0a0 MS2_EXPLAINED_INTENSITY=0.8195 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 314802.6875 57.287635803222656 31456.7890625 60.055694580078125 237716.640625 60.46468734741211 31111.2265625 62.62361145019531 31547.296875 67.05430603027344 55488.31640625 68.0118637084961 32401.443359375 69.06990814208984 57048.51953125 70.0651626586914 2045692.5 71.0491943359375 474208.75 72.0807876586914 213679.265625 74.02355194091797 29433.244140625 74.0600814819336 798227.5625 76.58625030517578 39943.8125 83.06038665771484 244316.6875 83.08131408691406 32197.595703125 84.0444107055664 2546825.0 84.04613494873047 63477.17578125 84.0807876586914 5966307.5 85.02848052978516 69617.0078125 85.0478286743164 168405.609375 85.08413696289062 281481.53125 88.07571411132812 761216.6875 89.07906341552734 69810.734375 95.06035614013672 240300.265625 97.07608795166016 132336.859375 98.06005859375 34036.40625 100.05038452148438 44453.6875 100.54386901855469 28746.1328125 101.07095336914062 98122.5234375 101.10740661621094 119356.078125 102.05501556396484 877639.6875 107.23431396484375 30835.728515625 109.12785339355469 29605.24609375 111.09178924560547 71799.25 112.07574462890625 164733.421875 112.08699798583984 577659.6875 113.07110595703125 90767.1953125 114.10270690917969 139426.265625 115.08670806884766 323815.5625 116.0707015991211 327382.3125 119.05406951904297 34870.21484375 120.06570434570312 120538.0625 129.1023406982422 4519897.0 130.0500030517578 384268.8125 130.08636474609375 403189.3125 130.0975799560547 133597.40625 130.1056365966797 181498.625 131.05328369140625 37448.1015625 140.1070556640625 44323.375 144.07701110839844 36654.0 144.10211181640625 91166.03125 147.07650756835938 596547.8125 147.11285400390625 683311.875 148.06051635742188 66272.6875 148.07994079589844 131842.609375 148.1162872314453 68862.453125 153.0458984375 26852.685546875 154.0863800048828 73670.15625 154.12286376953125 102684.6953125 158.09251403808594 351086.90625 171.11282348632812 137603.578125 172.0967559814453 184488.90625 175.1190643310547 408230.5625 181.1336669921875 348358.28125 182.0811767578125 39891.22265625 182.1287078857422 32400.58203125 184.4644012451172 36275.24609375 185.1285400390625 85809.2734375 186.1127166748047 139001.53125 199.10784912109375 432175.71875 199.14422607421875 1386225.125 200.092041015625 213424.0625 200.11126708984375 74165.203125 200.14791870117188 37276.625 206.1310577392578 30371.52734375 210.1239471435547 126407.1953125 217.15484619140625 76503.640625 224.26254272460938 35844.08203125 227.15042114257812 276938.34375 228.13446044921875 90582.1796875 241.13037109375 40220.29296875 245.16094970703125 757801.125 247.48214721679688 34497.48046875 255.81761169433594 43146.4609375 258.1564636230469 41468.3359375 259.1403503417969 54448.765625 276.1557922363281 66643.7734375 282.33026123046875 34519.13671875 284.17230224609375 58410.78515625 299.3835144042969 41069.74609375 311.1711120605469 61380.625 328.1867980957031 128096.296875 328.1987609863281 99289.3046875 339.899658203125 36903.7890625 346.1971130371094 1006482.1875 346.2090148925781 3452124.5 346.2361755371094 99535.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLJ PEPMASS=346.197388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Glu-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Gln-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N4O6/c1-2-3-12(21)17-8(4-6-10(15)19)13(22)18-9(14(23)24)5-7-11(16)20/h8-9H,2-7H2,1H3,(H2,15,19)(H2,16,20)(H,17,21)(H,18,22)(H,23,24)/t8-,9-/m0/s1 INCHIAUX=JBIHGNUKJXQVDJ-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLL SCANS=1145 ADDUCT=[M-H2O+H]+ EXACTMASS=344.16958 FORMULA=C14H24N4O6 SPLASH=splash10-08fr-2912000000-458d480cd5f0c03fe919 MS2_EXPLAINED_INTENSITY=0.9401 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.770870208740234 2790.7021484375 56.04957580566406 19180.14453125 57.03358840942383 5433.4833984375 61.222625732421875 2915.622314453125 61.75094223022461 3030.445068359375 63.808841705322266 2951.9248046875 64.5696029663086 2669.05859375 67.30554962158203 2978.138671875 68.04954528808594 3530.47998046875 68.47174072265625 2977.513671875 69.03355407714844 5427.53564453125 70.06519317626953 7847.32470703125 71.0491943359375 16571.01953125 72.08084106445312 3873.99365234375 74.06011199951172 65733.0859375 78.50325775146484 3227.602294921875 80.00605773925781 2955.723876953125 81.04475402832031 9928.8447265625 81.87125396728516 2644.353759765625 82.05256652832031 7782.76025390625 82.79132080078125 3321.562255859375 83.06043243408203 64450.49609375 84.04443359375 6694.59033203125 84.08081817626953 19224.251953125 86.09647369384766 3469.232666015625 92.36869812011719 3054.832763671875 93.04480743408203 35486.86328125 94.04998016357422 3783.2509765625 95.06045532226562 106376.2734375 98.08377075195312 3223.99462890625 98.09661102294922 7826.33935546875 108.00704193115234 3083.19091796875 108.0558090209961 9914.43359375 109.02086639404297 2847.12353515625 109.03971862792969 3970.923828125 110.07140350341797 696506.0625 110.07575225830078 3829.633056640625 110.09651947021484 7827.169921875 111.055419921875 6611.0302734375 111.07490539550781 4118.3583984375 111.9495849609375 2966.072265625 112.08698272705078 5136.1806640625 116.46875 2943.799560546875 121.07626342773438 3153.2763671875 122.071533203125 8175.83349609375 126.09153747558594 27699.75 127.08680725097656 5644.52294921875 129.10240173339844 10326.2822265625 136.05076599121094 24843.759765625 136.08700561523438 14914.3876953125 138.06637573242188 8605.7783203125 138.1027374267578 41648.88671875 148.0869903564453 15225.3369140625 150.06651306152344 3962.2509765625 150.10260009765625 3246.754150390625 154.0865936279297 6522.70361328125 156.07266235351562 6362.51513671875 156.07691955566406 221221.265625 156.0811767578125 6548.4228515625 165.11349487304688 4312.3701171875 168.71322631835938 3112.32568359375 172.09693908691406 50420.109375 176.08187866210938 12882.1845703125 180.11328125 52865.33984375 182.05613708496094 3843.62744140625 182.09262084960938 35756.12890625 184.57369995117188 2820.363525390625 193.108642578125 12780.6767578125 196.07196044921875 13722.3935546875 204.07688903808594 15180.6962890625 208.10830688476562 57425.33203125 213.0658416748047 3010.057373046875 221.103515625 5253.79443359375 221.14013671875 8273.2470703125 222.08798217773438 3534.022705078125 239.11404418945312 27905.544921875 247.11962890625 3394.110595703125 257.12451171875 4708.24365234375 263.1506652832031 24524.3046875 265.12982177734375 32881.36328125 275.1492004394531 2949.26513671875 277.2043762207031 3089.34033203125 291.14532470703125 13558.451171875 309.15606689453125 294502.0625 309.1682434082031 5573.51123046875 322.6002197265625 2795.615234375 324.5701599121094 3442.098388671875 327.1666259765625 46594.58203125 327.1781311035156 3261.263671875 328.1988220214844 7744.88720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLM PEPMASS=297.155445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-Ala (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)17-10(5-9-6-14-7-15-9)12(19)16-8(2)13(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=AQCOYYWPWUTWJX-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLM SCANS=1011 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-08fr-1910000000-117ee85351f79e1a5e35 MS2_EXPLAINED_INTENSITY=0.8894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.6186408996582 2500.215576171875 51.04630661010742 2553.802978515625 52.586280822753906 2422.531982421875 54.09590530395508 2885.126708984375 59.15261459350586 2789.502197265625 59.35380554199219 2857.804443359375 61.0709228515625 2896.024169921875 70.06510162353516 4411.17529296875 71.04918670654297 16143.9873046875 79.0379867553711 2544.752197265625 81.79396057128906 2695.407958984375 82.05255889892578 4400.849609375 83.06037902832031 44046.1796875 86.70325469970703 2956.3828125 93.04473876953125 29712.2421875 93.0761489868164 2843.875 95.06038665771484 40758.77734375 95.08550262451172 3444.892822265625 110.07134246826172 621253.25 113.53515625 2536.86474609375 114.09150695800781 3910.689208984375 117.3172836303711 2853.023681640625 120.08087921142578 16642.162109375 136.0870819091797 8241.22265625 142.08624267578125 5811.09375 156.0709228515625 4374.5771484375 156.0768280029297 230178.359375 156.0811309814453 5117.96435546875 158.3294219970703 2648.651123046875 173.0902862548828 2619.942626953125 180.11317443847656 74549.2734375 181.7209014892578 2894.47802734375 192.0768280029297 3617.14501953125 193.60531616210938 3210.18701171875 198.2611846923828 2609.02099609375 208.108154296875 84699.1640625 209.1034698486328 5510.23046875 227.11386108398438 14137.408203125 235.155029296875 3259.20654296875 268.3723449707031 2905.945556640625 275.5408020019531 2702.5595703125 279.14556884765625 7644.5107421875 281.0338439941406 2844.201416015625 289.03155517578125 2700.34326171875 297.1559143066406 87847.1640625 298.1609802246094 2786.712890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLN PEPMASS=313.150503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-3-11(19)16-9(4-8-5-14-7-15-8)12(20)17-10(6-18)13(21)22/h5,7,9-10,18H,2-4,6H2,1H3,(H,14,15)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=KPEDIVALFDNZDZ-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLN SCANS=681 ADDUCT=[M+H]+ EXACTMASS=312.14337 FORMULA=C13H20N4O5 SPLASH=splash10-03di-2910000000-5f9ed03e4eff950a3122 MS2_EXPLAINED_INTENSITY=0.9236 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.691741943359375 4501.642578125 54.67787551879883 4424.724609375 56.0495491027832 14017.2265625 59.07997512817383 4437.37939453125 59.36614227294922 4749.9697265625 60.04446029663086 319798.71875 64.41815185546875 4648.52294921875 65.19728088378906 3893.616943359375 68.04952239990234 15586.193359375 69.04475402832031 6105.12158203125 70.065185546875 35872.76171875 71.04920959472656 66593.265625 71.4463119506836 4160.65087890625 81.04476928710938 41570.2578125 82.05255889892578 24206.611328125 83.0604248046875 239661.59375 83.06178283691406 3148.917724609375 84.04436492919922 17372.271484375 84.0807876586914 31868.6484375 85.73171997070312 5457.861328125 86.0964584350586 15347.875 87.05540466308594 5263.17529296875 88.07568359375 8314.2666015625 93.04285430908203 7905.0146484375 93.04478454589844 182103.609375 95.06044006347656 223836.078125 98.09642028808594 4406.84423828125 99.05531311035156 13189.48046875 107.06012725830078 4481.9267578125 108.0556640625 11519.9736328125 109.0635986328125 5592.13330078125 110.0648422241211 4851.72216796875 110.06623077392578 7614.517578125 110.07125854492188 2677570.0 110.07627868652344 9282.4990234375 110.07760620117188 5921.69091796875 110.31278228759766 4461.74169921875 111.05535125732422 14733.8154296875 111.07482147216797 5351.87451171875 111.32115936279297 3988.44189453125 112.0756607055664 7143.671875 112.08695220947266 7726.23193359375 115.9586181640625 4418.7705078125 119.45195770263672 4427.34912109375 120.08091735839844 6863.2646484375 120.7672348022461 4152.77685546875 121.03972625732422 6517.77734375 122.07141876220703 30931.380859375 124.08707427978516 17279.255859375 127.0866928100586 11551.4599609375 130.0864715576172 19867.22265625 134.0713653564453 27935.166015625 136.07582092285156 7881.23095703125 136.08700561523438 12230.4609375 138.06619262695312 13865.3369140625 139.0867462158203 14027.662109375 140.07070922851562 14444.4033203125 140.10720825195312 11722.7861328125 146.72579956054688 4105.72998046875 152.08206176757812 29699.779296875 155.43182373046875 4678.0322265625 156.07684326171875 1032792.6875 158.0813751220703 25250.751953125 162.06634521484375 11383.380859375 162.1026153564453 7629.37255859375 163.09808349609375 26247.796875 166.0611114501953 5460.4091796875 167.09292602539062 17354.005859375 167.38661193847656 4788.990234375 168.10205078125 7939.26513671875 177.24551391601562 4281.62939453125 179.09286499023438 57400.34765625 180.0769500732422 8020.44482421875 180.11326599121094 277880.9375 181.10842895507812 8266.572265625 195.08775329589844 9782.9931640625 197.10336303710938 13655.0556640625 197.12852478027344 6298.0380859375 207.08782958984375 32713.10546875 208.0719757080078 13837.2294921875 208.1082305908203 319805.125 208.11744689941406 6455.46337890625 221.13980102539062 6025.76611328125 225.0984344482422 120403.3671875 226.11878967285156 17096.728515625 233.14012145996094 4958.14453125 240.5250701904297 4308.5927734375 243.10888671875 80724.328125 243.1338348388672 6939.4052734375 246.65127563476562 4178.07373046875 249.1346435546875 4275.1298828125 255.6435089111328 4006.639404296875 257.4157409667969 4275.2705078125 265.12982177734375 22301.380859375 277.1296691894531 84027.109375 294.68939208984375 4260.9384765625 295.1402587890625 204272.03125 313.1337890625 6274.65673828125 313.15087890625 402251.6875 313.2121887207031 6126.0400390625 314.2071228027344 4184.62353515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLO PEPMASS=314.207306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H27N3O4/c1-2-6-13(19)17-11(7-3-4-9-16)14(20)18-10-5-8-12(18)15(21)22/h11-12H,2-10,16H2,1H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=GCUCOPLXSIZGOI-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLO SCANS=661 ADDUCT=[M+H]+ EXACTMASS=313.20016 FORMULA=C15H27N3O4 SPLASH=splash10-00di-9602000000-9f04c545be5601eb5af3 MS2_EXPLAINED_INTENSITY=0.8019 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 8842.17578125 58.96126937866211 5367.42431640625 60.044410705566406 44520.828125 62.085601806640625 4821.14208984375 62.76946258544922 4668.21435546875 64.85746765136719 4432.15625 65.23420715332031 4397.38623046875 67.2854995727539 5202.24365234375 68.049560546875 11659.3310546875 70.02871704101562 29506.49609375 70.06146240234375 4197.73388671875 70.06509399414062 2963469.0 70.06773376464844 12622.73828125 70.06932067871094 5499.10986328125 70.08052062988281 5848.03271484375 71.04915618896484 142671.765625 71.0685043334961 5392.57177734375 72.08076477050781 5348.48681640625 72.168701171875 5277.5478515625 82.06512451171875 5799.455078125 83.06039428710938 27806.146484375 84.04440307617188 67342.421875 84.063720703125 7769.55517578125 84.07911682128906 7500.15869140625 84.08078002929688 264846.40625 85.02842712402344 12037.2333984375 87.05536651611328 22053.08203125 87.99942016601562 5575.06689453125 88.03926086425781 16319.3330078125 93.04463958740234 14161.1376953125 94.04812622070312 8384.880859375 94.26642608642578 4893.53759765625 95.06046295166016 23705.3125 96.06369018554688 10528.5478515625 98.09640502929688 10621.3115234375 101.07093811035156 10815.2783203125 101.10736846923828 37410.15234375 107.8027572631836 4440.66796875 110.06007385253906 5829.72900390625 110.07133483886719 276158.21875 110.07381439208984 10943.2646484375 111.06836700439453 44321.10546875 111.07465362548828 159618.09375 112.07563018798828 8152.47509765625 112.08699035644531 4960.60791015625 113.62836456298828 4945.23388671875 115.05023193359375 10693.9501953125 115.08663940429688 5315.353515625 125.07088470458984 9201.70703125 129.10227966308594 58557.4296875 130.0499267578125 19001.416015625 130.08639526367188 18571.234375 133.06100463867188 4985.89453125 136.0393524169922 13236.6689453125 139.0501708984375 6658.4765625 140.07070922851562 13353.5458984375 140.0998992919922 5397.63720703125 140.10704040527344 933827.6875 147.07635498046875 9502.087890625 147.11289978027344 8888.6708984375 153.06590270996094 13465.123046875 156.07681274414062 86435.71875 157.07363891601562 12536.6455078125 157.08009338378906 70495.328125 158.32530212402344 5013.8779296875 162.0137939453125 4986.5693359375 167.0424041748047 5345.40283203125 168.1019287109375 932407.5 171.0762939453125 6309.07568359375 180.11322021484375 18210.873046875 181.11146545410156 5913.90087890625 181.11659240722656 29880.556640625 184.41867065429688 5039.9404296875 185.0919952392578 26565.708984375 185.1287384033203 9869.0830078125 186.0760955810547 5558.68359375 199.0714874267578 6419.2587890625 199.1076202392578 4883.20068359375 203.5897216796875 4486.52099609375 208.1080322265625 11522.6015625 209.10536193847656 10304.48046875 209.1114044189453 50145.3671875 209.6653594970703 5055.34326171875 217.15463256835938 6128.3974609375 223.10765075683594 15317.2763671875 226.08216857910156 9689.76953125 226.10140991210938 13336.8564453125 226.11865234375 11512.0078125 226.15481567382812 16314.189453125 227.0663299560547 7174.34814453125 234.4453887939453 5621.611328125 244.09268188476562 12928.8720703125 244.1124267578125 5438.86279296875 244.1291961669922 20444.271484375 244.1656494140625 31388.12890625 248.44798278808594 4925.02685546875 251.10272216796875 21161.61328125 267.96905517578125 4956.26171875 268.1292419433594 8855.0458984375 269.1132507324219 50529.34375 278.1333923339844 8431.1748046875 296.1441345214844 35057.453125 296.1600341796875 7412.67138671875 296.1705322265625 4792.97802734375 296.1964416503906 13126.2744140625 297.1082458496094 12944.0751953125 314.1352844238281 8980.65625 314.1548156738281 55153.609375 314.17144775390625 48937.7890625 314.1824645996094 18973.771484375 314.20751953125 894258.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLP PEPMASS=304.186646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-2-5-11(18)15-9(6-3-4-7-14)12(19)16-10(8-17)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=OZYOGXGTUZAGMB-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLP SCANS=656 ADDUCT=[M+H]+ EXACTMASS=303.17942 FORMULA=C13H25N3O5 SPLASH=splash10-003r-8901000000-8b1b123cb2a9f170dcbb MS2_EXPLAINED_INTENSITY=0.9111 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.860538482666016 5864.033203125 52.023658752441406 7188.677734375 56.049530029296875 71001.46875 56.08597183227539 5614.73193359375 58.0651741027832 8113.39697265625 58.715030670166016 5783.77734375 60.04444122314453 521667.53125 60.20002746582031 6327.76953125 61.04014587402344 6998.46826171875 65.6304931640625 6044.96533203125 67.05424499511719 13483.814453125 68.049560546875 6949.58740234375 69.06991577148438 24186.783203125 70.02877807617188 38399.7578125 70.06513977050781 57782.3515625 71.04917907714844 130018.21875 71.06853485107422 14555.072265625 74.02366638183594 17181.296875 74.06005859375 95345.7421875 82.0650405883789 6089.88525390625 83.06038665771484 15695.7548828125 84.04440307617188 262628.15625 84.07788848876953 9823.943359375 84.08077239990234 2088467.5 84.08413696289062 7550.73583984375 85.06478118896484 21211.51171875 87.05530548095703 168131.984375 87.37772369384766 7189.46484375 88.0393295288086 17230.18359375 88.07572937011719 67326.9765625 90.18169403076172 5795.056640625 95.060302734375 9170.3056640625 99.05534362792969 10079.5234375 101.07098388671875 31639.080078125 101.10738372802734 57362.5546875 102.05501556396484 22955.556640625 106.04976654052734 8374.572265625 110.91094207763672 5932.31103515625 111.05545806884766 12333.30859375 111.09169006347656 19406.232421875 112.07575988769531 67968.6015625 112.08152770996094 6004.0107421875 112.0870132446289 7545.64111328125 115.05026245117188 7415.81298828125 116.03427124023438 10672.982421875 120.06551361083984 16289.7646484375 126.05499267578125 6363.91552734375 126.09154510498047 8640.8828125 127.08670043945312 12698.17578125 128.07077026367188 17967.001953125 129.10232543945312 1481495.375 130.0499725341797 228726.921875 130.08633422851562 263908.0625 131.6252899169922 5810.5205078125 133.06089782714844 96540.875 136.9707489013672 5452.60546875 140.07069396972656 39084.546875 142.52610778808594 5494.5283203125 147.0764923095703 218179.375 147.1128692626953 303433.125 148.69375610351562 6275.80322265625 151.04319763183594 5593.0537109375 151.54653930664062 5957.10009765625 153.0657196044922 7021.251953125 153.10238647460938 17441.095703125 154.1226348876953 31983.779296875 154.27401733398438 5534.41796875 155.75802612304688 5546.71826171875 157.09713745117188 32039.193359375 158.0811767578125 76661.015625 159.07638549804688 11455.1845703125 168.01573181152344 6325.0234375 170.04452514648438 5950.3525390625 171.07650756835938 26038.154296875 171.11279296875 21122.869140625 172.0968475341797 20868.2109375 181.13360595703125 76099.8984375 182.0446014404297 8321.4658203125 185.09214782714844 44275.47265625 197.57618713378906 6581.5556640625 198.1240234375 7717.302734375 199.07130432128906 18164.09765625 199.10791015625 65358.20703125 199.14422607421875 363601.0 199.15042114257812 9313.1279296875 203.46315002441406 5293.5830078125 216.097900390625 20888.376953125 216.13436889648438 22880.46875 217.08197021484375 16612.1953125 217.1547393798828 29834.962890625 234.10888671875 8267.51953125 234.14498901367188 35573.0703125 268.1656799316406 26281.22265625 269.1133117675781 27259.6328125 286.13995361328125 55810.5703125 286.1763000488281 98670.703125 287.1233825683594 15394.869140625 287.1603088378906 7704.97119140625 304.1408996582031 12633.62109375 304.1868896484375 570972.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLQ PEPMASS=342.213379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Pro-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H27N5O4/c1-2-5-12(21)20-9-4-7-11(20)13(22)19-10(14(23)24)6-3-8-18-15(16)17/h10-11H,2-9H2,1H3,(H,19,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VADSIWOXYZXOLM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLQ SCANS=660 ADDUCT=[M+H]+ EXACTMASS=341.2063 FORMULA=C15H27N5O4 SPLASH=splash10-006x-9607000000-430ee4c6fbf4b97b3b41 MS2_EXPLAINED_INTENSITY=0.6378 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.07887649536133 6259.97900390625 51.23313903808594 6213.3955078125 56.53740692138672 6638.85009765625 56.724395751953125 5686.97119140625 57.040496826171875 6391.31201171875 60.0556640625 48404.30078125 64.3001708984375 5938.193359375 67.94706726074219 5412.43603515625 68.04947662353516 8912.1328125 70.02876281738281 15216.3203125 70.06246185302734 7788.24951171875 70.06285095214844 12646.5576171875 70.06513214111328 2553811.5 70.06792449951172 9097.169921875 70.0685806274414 6321.2265625 71.04916381835938 61294.02734375 72.08080291748047 19539.515625 74.4666976928711 7191.8662109375 76.787109375 6361.43017578125 83.06039428710938 30693.33203125 84.0807876586914 10030.9560546875 85.13390350341797 6476.49755859375 86.36235809326172 6431.060546875 88.03931427001953 48558.2421875 89.04266357421875 10070.2724609375 89.21700286865234 6375.9404296875 93.04472351074219 24318.70703125 94.04801177978516 15262.9189453125 95.0604019165039 37323.375 95.06200408935547 6229.31005859375 95.09710693359375 6444.841796875 96.06385040283203 7779.3818359375 97.07601165771484 24409.80859375 98.06010437011719 8370.294921875 104.95555114746094 5773.5859375 110.07135009765625 353921.9375 111.06835174560547 36685.96875 111.07470703125 200138.75 111.07717895507812 13137.890625 112.08705139160156 58550.4609375 113.0710220336914 12259.82421875 114.10260009765625 39867.12890625 115.0866470336914 32042.359375 116.07073974609375 48026.421875 124.09634399414062 7879.224609375 128.92837524414062 5770.56103515625 130.09756469726562 28005.5859375 138.22900390625 6599.76953125 140.08193969726562 23048.24609375 140.1070556640625 450733.71875 141.10232543945312 6478.44580078125 143.95327758789062 6095.39111328125 145.04977416992188 6193.970703125 156.07684326171875 79936.0859375 157.0738983154297 13531.4169921875 157.0801239013672 60614.109375 157.1077117919922 8067.6650390625 158.0924530029297 85441.7890625 167.11766052246094 7105.47119140625 168.10195922851562 248305.078125 168.6598663330078 6529.80859375 171.1975555419922 6615.8232421875 175.11900329589844 296827.46875 175.45310974121094 6501.85498046875 180.1131134033203 24176.81640625 181.11642456054688 38382.05859375 186.88914489746094 6199.60791015625 190.06101989746094 7859.12646484375 191.06484985351562 6808.19970703125 199.4698028564453 6053.07275390625 208.10787963867188 15363.4404296875 209.1113739013672 57371.08984375 215.96861267089844 7490.5986328125 255.1453857421875 15135.4697265625 272.1075439453125 9714.349609375 281.71234130859375 6699.19580078125 300.1921081542969 8778.63671875 324.1383056640625 20693.580078125 324.2027587890625 18646.931640625 325.1870422363281 30901.18359375 342.14923095703125 59533.69921875 342.1661071777344 9595.765625 342.17852783203125 51916.12109375 342.1838684082031 9037.703125 342.2136535644531 2174774.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLR PEPMASS=431.239597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Trp-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H30N6O4/c1-2-6-18(28)26-17(11-13-12-25-15-8-4-3-7-14(13)15)19(29)27-16(20(30)31)9-5-10-24-21(22)23/h3-4,7-8,12,16-17,25H,2,5-6,9-11H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H4,22,23,24)/t16-,17-/m0/s1 INCHIAUX=PXHMXQKFDVNXIY-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLR SCANS=688 ADDUCT=[M+H]+ EXACTMASS=430.23285 FORMULA=C21H30N6O4 SPLASH=splash10-001i-4920500000-e0875ff5d0be8e642e8f MS2_EXPLAINED_INTENSITY=0.7168 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.36050796508789 3441.7041015625 60.055667877197266 70073.203125 61.187408447265625 3441.2451171875 61.3203125 3832.112548828125 70.02876281738281 4532.8720703125 70.0651626586914 453646.40625 71.02581787109375 3336.614990234375 71.04916381835938 40808.6484375 71.8219223022461 3470.183349609375 72.0555648803711 3601.9072265625 72.080810546875 49233.671875 77.31383514404297 3866.052978515625 82.22012329101562 3668.28857421875 84.08074188232422 13028.7841796875 84.94599914550781 3780.3173828125 85.07606506347656 8868.3115234375 86.09648132324219 12386.29296875 87.0552978515625 15435.607421875 88.07571411132812 58591.15625 95.0604248046875 61118.7734375 96.04429626464844 5078.5009765625 97.0760498046875 39072.71484375 98.06011962890625 13530.6083984375 100.05070495605469 8755.07421875 102.12781524658203 6766.11669921875 105.06983947753906 3678.980712890625 107.04935455322266 5283.40283203125 109.92254638671875 3427.001953125 112.08448791503906 6081.16845703125 112.08700561523438 110094.890625 112.08894348144531 2418.530517578125 113.07112121582031 18063.525390625 113.83197784423828 3641.4892578125 114.1025619506836 29571.78125 115.05428314208984 6700.8583984375 115.08668518066406 76936.0703125 116.07069396972656 65849.859375 117.0574722290039 7616.8505859375 118.06520080566406 24180.25 118.52213287353516 3800.8740234375 125.07081604003906 5255.30615234375 129.10232543945312 8676.0625 130.0652313232422 78455.5 130.09756469726562 41670.38671875 132.0808563232422 156746.78125 140.08189392089844 7110.36083984375 142.0652618408203 32814.74609375 143.07318115234375 4612.298828125 144.08074951171875 19446.46484375 146.06011962890625 55468.6328125 150.05844116210938 4255.14892578125 158.0924530029297 74174.7890625 159.09173583984375 538294.6875 160.0757598876953 21496.275390625 163.8445281982422 3859.8583984375 167.1182098388672 11355.603515625 169.07601928710938 16359.8369140625 170.06005859375 43990.1640625 175.11900329589844 172484.546875 177.1967315673828 4322.8369140625 182.1288604736328 6424.0625 184.08724975585938 3907.717041015625 184.11190795898438 5040.14208984375 184.63609313964844 3284.29052734375 185.1285400390625 15174.99609375 186.11257934570312 22762.72265625 187.08676147460938 22936.521484375 188.07070922851562 72804.0390625 198.08729553222656 7446.22265625 199.14407348632812 3710.906982421875 205.09727478027344 27095.8125 210.12393188476562 13001.3076171875 211.12301635742188 10842.4208984375 212.10723876953125 4270.958984375 219.60995483398438 4036.0341796875 222.04348754882812 3610.87255859375 227.15036010742188 52861.5234375 228.13438415527344 10766.7041015625 229.13368225097656 53227.0390625 236.11781311035156 3655.300048828125 239.1185302734375 5002.3310546875 245.16091918945312 169912.421875 245.16920471191406 6635.9267578125 247.10423278808594 3817.386962890625 248.10658264160156 5085.85888671875 257.1286315917969 53653.90625 319.3056945800781 3694.96240234375 344.1727294921875 7750.953125 351.1754150390625 3921.861083984375 353.3347473144531 3863.36962890625 361.1986999511719 4540.86962890625 413.2296447753906 11232.638671875 431.2402038574219 1131465.0 431.2793273925781 6943.54736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLS PEPMASS=540.448425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLS SCANS=3516 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-0006-4400090000-52afbbe29e0e8b7ffdb2 MS2_EXPLAINED_INTENSITY=0.4757 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.049991607666016 1299439.75 60.05568313598633 1471719.25 60.901123046875 78733.1328125 66.90640258789062 87195.6015625 67.05429077148438 113795.71875 69.06993103027344 164476.71875 70.06517791748047 7732509.0 70.81500244140625 78742.234375 71.0492172241211 237549.671875 71.08560943603516 575265.3125 71.86775207519531 80661.5625 72.08084869384766 668883.0625 75.58809661865234 72554.78125 81.06988525390625 199482.859375 83.0855712890625 119942.921875 84.08085632324219 601969.9375 85.10122680664062 125681.25 86.07145690917969 110691.34375 87.77091217041016 81765.015625 92.58279418945312 80603.8671875 94.28324127197266 76410.5625 95.06047058105469 255845.03125 95.08560943603516 308927.6875 97.07611083984375 263161.03125 98.06015014648438 104079.71875 99.0916519165039 117924.96875 109.10143280029297 119810.8359375 111.11713409423828 69522.5546875 112.0870590209961 1665797.875 112.25914001464844 93642.7421875 113.07106018066406 289418.375 114.06635284423828 863761.375 114.1026840209961 609333.875 115.08677673339844 1121615.375 116.07077026367188 2697517.0 116.6806411743164 79795.9765625 124.07587432861328 74798.25 128.34811401367188 85839.046875 129.1023712158203 337756.65625 129.11819458007812 94960.2734375 130.0975799560547 823138.6875 133.0972900390625 116050.21875 140.0821990966797 85515.8984375 141.0662841796875 90066.9375 141.1022491455078 186791.171875 142.7443389892578 76402.515625 157.10853576660156 120949.765625 158.09254455566406 2603015.75 169.097412109375 119709.453125 170.08139038085938 94911.109375 171.9781951904297 88037.5625 175.11911010742188 3396624.75 180.6978302001953 68300.484375 184.10809326171875 126794.453125 186.12380981445312 98880.78125 187.1078338623047 109922.8515625 187.7972869873047 80460.3984375 211.11929321289062 159295.65625 212.1033477783203 90129.734375 218.08319091796875 99326.140625 219.1558074951172 76915.265625 229.1297607421875 252545.453125 240.35423278808594 83015.109375 246.1570587158203 143575.109375 312.3264465332031 131876.3125 366.3363342285156 191384.0 410.3637390136719 109149.953125 419.782470703125 74811.0703125 433.8223571777344 72002.0390625 448.2874755859375 96306.9453125 452.38702392578125 75659.859375 469.4113464355469 308657.25 480.7567443847656 93692.1328125 493.6405029296875 79062.8203125 522.4386596679688 96269.7265625 540.3947143554688 203813.5625 540.4486694335938 30532524.0 541.4525146484375 333143.0625 567.718505859375 82651.1640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLT PEPMASS=498.390259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLT SCANS=3633 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001j-5900000000-fbb0a705698c160986b0 MS2_EXPLAINED_INTENSITY=0.9199 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 26380.927734375 55.385765075683594 7762.71044921875 56.04949188232422 59886.890625 57.06992721557617 118629.9921875 64.43696594238281 7542.23828125 67.05429077148438 34530.890625 68.049560546875 23034.60546875 69.06998443603516 37545.71875 70.0287857055664 20480.73046875 71.08557891845703 86558.1953125 72.04450988769531 11145.0302734375 74.06011199951172 31161.693359375 75.05532836914062 110904.9609375 80.3032455444336 8999.3330078125 81.06995391845703 56061.87109375 81.92422485351562 8071.3388671875 82.65821075439453 7790.3173828125 83.06038665771484 28072.025390625 83.08556365966797 23795.984375 84.04443359375 1834834.625 84.0808334350586 313922.9375 84.08245086669922 15902.8525390625 84.48687744140625 7754.86474609375 85.02847290039062 30442.66796875 85.0477523803711 9774.9697265625 85.08416748046875 37534.95703125 85.1012191772461 52780.4765625 86.24163055419922 9325.216796875 87.05529022216797 69623.90625 88.0393295288086 9287.5771484375 92.25074005126953 9491.078125 95.08558654785156 87104.1953125 96.04449462890625 34334.11328125 97.10123443603516 24241.896484375 101.07103729248047 262095.328125 102.05503845214844 158477.46875 106.61347961425781 8398.763671875 106.91327667236328 8860.80859375 109.10128784179688 30771.017578125 112.03935241699219 9311.1162109375 113.07088470458984 13765.2451171875 114.05511474609375 26908.130859375 123.11705780029297 12772.31640625 124.03954315185547 46005.12890625 129.06607055664062 56562.6796875 129.10238647460938 60997.14453125 130.05001831054688 1699556.125 130.08639526367188 52967.953125 131.05343627929688 17575.65234375 131.10171508789062 9171.50390625 139.08680725097656 13829.462890625 139.42922973632812 7103.88037109375 140.09027099609375 13147.1630859375 141.06597900390625 10458.0283203125 147.07301330566406 11728.87109375 147.0765380859375 2042502.75 147.11280822753906 19787.509765625 148.07994079589844 12158.494140625 151.4899444580078 8953.6748046875 152.0344696044922 22314.08984375 152.2375030517578 8447.6435546875 169.0608367919922 28563.962890625 170.044921875 220916.34375 176.3500518798828 10272.87109375 181.39698791503906 7683.255859375 185.09243774414062 40752.46875 186.0874481201172 31870.177734375 187.07142639160156 112609.4296875 204.09803771972656 131261.421875 252.60655212402344 8378.4951171875 286.52679443359375 10105.23828125 295.29949951171875 50516.48828125 302.5546569824219 7827.9462890625 312.32684326171875 15733.0673828125 324.326416015625 60602.84375 335.5950012207031 8153.67919921875 352.3211975097656 189273.0 366.336669921875 40337.265625 369.34844970703125 15101.318359375 409.34210205078125 21385.798828125 426.8009033203125 10206.947265625 435.35821533203125 14345.259765625 442.4090881347656 47325.046875 480.3883972167969 84981.2265625 498.3642883300781 17853.9140625 498.3898010253906 21301.78515625 498.4273986816406 77293.4375 498.4714660644531 205137.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLU PEPMASS=498.390392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLU SCANS=2754 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001i-9522000000-ffc43b424b1180379151 MS2_EXPLAINED_INTENSITY=0.968 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434799194336 4795.603515625 56.04952621459961 18735.46875 57.0699577331543 14552.857421875 61.69304656982422 2735.37646484375 63.30913162231445 3152.75244140625 67.05424499511719 3382.334228515625 69.07001495361328 20515.841796875 71.08561706542969 8082.6240234375 72.08084869384766 2858.22607421875 81.06993103027344 4042.757568359375 83.06046295166016 165367.59375 83.08562469482422 3995.351806640625 84.04447174072266 468924.78125 84.08088684082031 14704.142578125 85.02849578857422 11315.4638671875 85.04785919189453 3290.2822265625 85.10125732421875 6243.94482421875 86.09651947021484 269994.09375 88.07575225830078 10238.396484375 94.45519256591797 2811.51025390625 95.08564758300781 9321.41796875 97.1014175415039 4493.77197265625 99.62345886230469 2723.913330078125 100.02911376953125 3163.811767578125 101.07107543945312 52333.28125 102.05500793457031 6256.2001953125 102.09165954589844 5581.73681640625 106.53565216064453 2767.5126953125 126.82373046875 2766.322998046875 129.0660858154297 24913.439453125 129.10256958007812 7244.97265625 130.05007934570312 227595.8125 132.10211181640625 8005.18896484375 147.0766143798828 315121.90625 152.03857421875 3436.251953125 196.14430236816406 3243.013916015625 197.12887573242188 11390.4658203125 208.1746063232422 2800.65966796875 210.7999725341797 2987.072998046875 230.14210510253906 3126.326171875 239.2374725341797 4834.34130859375 241.34335327148438 2981.244873046875 242.1502685546875 14262.8642578125 243.1342010498047 19383.77734375 248.40609741210938 2688.203857421875 250.9041748046875 2681.94482421875 256.00360107421875 3352.74951171875 256.26385498046875 204131.078125 257.2679443359375 5170.82666015625 260.1614990234375 3370.17431640625 276.5937805175781 3076.726318359375 290.8740234375 2988.363037109375 294.2796325683594 3926.61328125 322.2744445800781 9435.931640625 324.32672119140625 15965.693359375 339.3009948730469 29266.876953125 352.3221435546875 6645.4892578125 367.2959289550781 168849.890625 368.29864501953125 3561.16650390625 383.002197265625 3463.18408203125 479.14794921875 2833.625244140625 498.42828369140625 3551.591064453125 498.4516296386719 3549.032470703125 515.8641357421875 3324.783447265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLV PEPMASS=499.37442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLV SCANS=3732 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f8a-6900000000-ed4e76f4219b819b4a8e MS2_EXPLAINED_INTENSITY=0.9626 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 24356.41796875 56.04952621459961 219877.34375 57.0699348449707 257052.65625 59.209503173828125 10769.8359375 61.0107421875 30257.837890625 62.61484909057617 10834.3525390625 62.68206787109375 14931.4130859375 65.38179779052734 11515.6767578125 67.0542984008789 97567.875 67.6880111694336 11893.5380859375 68.04949951171875 38097.015625 68.29188537597656 12308.22265625 69.06990814208984 67611.8828125 71.0855712890625 201335.453125 76.03937530517578 22146.861328125 81.06993103027344 111229.078125 83.08558654785156 62614.0078125 84.04443359375 2946573.25 84.0807876586914 28392.375 85.02845764160156 108190.40625 85.10125732421875 96498.03125 86.85237121582031 11884.310546875 95.07843017578125 12455.55078125 95.0855941772461 166696.15625 95.33584594726562 11142.4482421875 96.04447174072266 39791.73828125 97.1012954711914 57083.67578125 98.98229217529297 11975.5751953125 102.05506896972656 1747419.25 104.05293273925781 35985.08984375 105.0699234008789 42837.7890625 109.10138702392578 57952.23046875 110.11673736572266 11022.9111328125 111.1170883178711 14107.7646484375 113.07122802734375 10349.3896484375 114.0550765991211 38136.27734375 116.62158966064453 11982.12109375 123.1169204711914 12079.5517578125 124.03945922851562 42006.83203125 130.05003356933594 1114802.375 132.3780059814453 11563.8349609375 133.0318603515625 17402.4921875 134.8096160888672 11395.123046875 141.06591796875 77895.0859375 142.0500030517578 12711.0 147.0767822265625 13367.5693359375 148.06056213378906 2823487.0 150.0585174560547 67624.1484375 159.07644653320312 48294.25390625 160.03778076171875 10681.6904296875 168.53196716308594 12403.630859375 170.04490661621094 253938.734375 187.07151794433594 192577.15625 205.0820770263672 289161.46875 214.86708068847656 13261.7265625 248.36355590820312 10822.689453125 260.6952209472656 11272.3955078125 269.1759033203125 11901.658203125 277.2896423339844 17711.9765625 279.3838806152344 10024.5 295.29974365234375 117743.5234375 297.6527404785156 13126.1923828125 312.7076110839844 10999.630859375 324.3265380859375 194193.03125 352.3212585449219 385642.84375 374.5910949707031 11385.744140625 396.34722900390625 60427.4765625 407.5487976074219 11261.185546875 424.342529296875 190795.359375 429.9875183105469 14496.888671875 454.78155517578125 11931.419921875 499.4297790527344 17712.728515625 501.0141296386719 13263.7744140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLW PEPMASS=512.406067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C28H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)30-23(2)27(34)31-24(28(35)36)21-22-25(29)32/h23-24H,3-22H2,1-2H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=MEQZPPQTKDEHKD-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLW SCANS=3783 ADDUCT=[M+H]+ EXACTMASS=511.39852 FORMULA=C28H53N3O5 SPLASH=splash10-001j-3900000000-47f723ea0f62cd327aca MS2_EXPLAINED_INTENSITY=0.9519 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049556732177734 67613.5703125 56.9843635559082 11360.857421875 57.06992721557617 38230.765625 59.534725189208984 11359.2841796875 67.0542984008789 17533.322265625 71.08558654785156 24317.537109375 79.27045440673828 11163.4267578125 84.0444564819336 2127568.75 84.08085632324219 102460.4453125 85.02847290039062 26588.810546875 85.22618103027344 10505.779296875 89.07099914550781 41072.39453125 101.07106018066406 273720.03125 102.05504608154297 112419.21875 109.87615966796875 11331.40625 110.06007385253906 15366.291015625 114.05502319335938 15060.109375 118.51241302490234 10167.2158203125 129.10243225097656 52603.5625 130.05006408691406 2213299.5 131.05331420898438 18246.845703125 147.07656860351562 3439758.75 147.1130828857422 19535.513671875 148.07977294921875 16040.935546875 148.3020782470703 10902.1396484375 149.16644287109375 10694.6318359375 166.0498809814453 12619.076171875 183.07666015625 16720.865234375 184.06068420410156 20737.962890625 189.76071166992188 10859.05859375 194.61302185058594 10190.048828125 195.15936279296875 10311.6875 200.1029815673828 11095.5244140625 200.62074279785156 11764.3798828125 201.08721923828125 18338.490234375 217.08226013183594 12284.1728515625 218.1138458251953 51383.87890625 224.72845458984375 10589.783203125 249.3297882080078 11120.6611328125 259.97515869140625 11509.1103515625 266.3387756347656 10641.1875 269.75274658203125 13140.80078125 272.7309875488281 10754.203125 291.62432861328125 10103.9853515625 366.3368225097656 109610.421875 435.18377685546875 12608.7666015625 494.3957214355469 11082.2255859375 505.9411926269531 10682.3291015625 512.3776245117188 113258.078125 512.3987426757812 22616.470703125 512.4423217773438 57489.3359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLX PEPMASS=529.432495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C28H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)30-23(2)27(34)31-24(28(35)36)21-22-25(29)32/h23-24H,3-22H2,1-2H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=MEQZPPQTKDEHKD-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLX SCANS=2503 ADDUCT=[M+NH3+H]+ EXACTMASS=511.39852 FORMULA=C28H53N3O5 SPLASH=splash10-004i-4701090000-74258790d0ee97524201 MS2_EXPLAINED_INTENSITY=0.5851 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.81935119628906 15778.412109375 60.6915283203125 3069.974853515625 70.06513977050781 6385.87060546875 72.0808334350586 46823.0 77.9220199584961 2895.076416015625 79.05429077148438 3406.44970703125 83.06046295166016 17999.11328125 84.04299926757812 5266.87841796875 84.04444122314453 61053.99609375 84.08080291748047 13303.591796875 87.04415130615234 3420.360595703125 87.05530548095703 6465.83447265625 89.05976104736328 11152.9677734375 92.6751937866211 2565.23291015625 101.07113647460938 6775.29150390625 103.05441284179688 4438.4189453125 105.06997680664062 111642.2578125 106.07332611083984 5191.025390625 108.89086151123047 3006.7421875 110.0714340209961 7826.650390625 123.11695861816406 3436.41015625 129.10250854492188 5872.97021484375 130.05006408691406 43080.1484375 132.0534210205078 3651.511474609375 133.0373992919922 9100.705078125 133.08607482910156 9596.8671875 147.07659912109375 62383.31640625 160.04815673828125 3609.57763671875 170.29119873046875 3249.783203125 178.05885314941406 20130.71875 199.06051635742188 2822.8798828125 229.8084259033203 2765.039306640625 256.2638244628906 16748.646484375 277.8834228515625 2823.609375 278.9076843261719 2961.90380859375 296.4700012207031 2840.635986328125 334.34722900390625 2950.275634765625 358.2146301269531 2959.74560546875 367.2958068847656 37500.28515625 392.31414794921875 11777.03125 398.27899169921875 14030.953125 416.2887878417969 7523.71875 441.1561279296875 3760.150390625 457.8303527832031 3399.959716796875 529.3729248046875 336722.09375 529.40478515625 3427.154541015625 529.4111328125 6931.2041015625 529.442138671875 3976.833251953125 530.375732421875 9302.6923828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLY PEPMASS=441.36869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLY SCANS=3753 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-001i-7900000000-10ca63942c4dec1148c1 MS2_EXPLAINED_INTENSITY=0.95 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.63859558105469 17166.34375 55.054298400878906 66934.5 56.00091552734375 15054.6357421875 56.04954528808594 115710.6328125 57.0510139465332 15321.7158203125 57.06996154785156 422988.34375 58.06520080566406 16852.341796875 58.06666564941406 18194.376953125 62.53093338012695 17306.833984375 62.73278045654297 17985.771484375 67.01799774169922 18164.943359375 67.0543441772461 129893.515625 68.11580657958984 15323.2041015625 68.54450225830078 17477.220703125 69.06993865966797 55855.29296875 71.08563995361328 240167.53125 72.08222198486328 15572.0537109375 76.051025390625 15956.6669921875 76.4946517944336 16069.33203125 77.29833221435547 16212.306640625 81.06995391845703 180397.546875 83.06046295166016 1033814.0 83.08564758300781 93882.78125 84.04447174072266 3997105.75 84.08085632324219 146525.609375 85.02851104736328 44239.78125 85.1012954711914 106678.9140625 87.82738494873047 17164.076171875 95.08563995361328 228939.03125 97.10124969482422 64698.609375 100.32012939453125 15863.283203125 101.07108306884766 436190.3125 101.56942749023438 15298.9521484375 102.05513763427734 150126.484375 104.6180191040039 16665.478515625 109.1013412475586 90749.2265625 111.11688995361328 71364.3203125 113.90626525878906 16136.921875 117.20580291748047 16924.12890625 122.96261596679688 16102.3759765625 123.11705780029297 26582.93359375 125.13268280029297 22459.28125 127.84051513671875 17952.716796875 129.06607055664062 1729048.5 129.0688018798828 13163.4599609375 129.10255432128906 19695.783203125 130.05006408691406 4591449.5 137.13265991210938 44968.51953125 137.42062377929688 19479.244140625 137.90737915039062 16801.427734375 138.77369689941406 17506.15625 144.83169555664062 19496.0234375 147.0726318359375 34826.90625 147.0766143798828 1598712.75 164.18130493164062 15911.1845703125 193.19569396972656 17979.791015625 207.62623596191406 16016.244140625 221.20127868652344 14986.650390625 245.3131103515625 17582.611328125 247.07766723632812 15900.974609375 255.03921508789062 16996.8359375 277.2894287109375 20216.859375 287.2353210449219 16396.87109375 295.3000183105469 154306.265625 309.54840087890625 15686.3046875 312.3266296386719 314377.40625 354.341064453125 18255.845703125 380.7185363769531 17867.7734375 396.44866943359375 16478.869140625 406.9148864746094 19437.287109375 423.35797119140625 59859.9375 424.3428649902344 32354.294921875 441.37030029296875 180310.75 441.40496826171875 124436.2890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWLZ PEPMASS=521.405928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWLZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWLZ SCANS=3661 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-08mi-1900020000-b759d8864c67381fb4c3 MS2_EXPLAINED_INTENSITY=0.773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06996154785156 332093.34375 57.9342155456543 1203148.25 68.04959869384766 168045.484375 68.5046157836914 148268.59375 71.73111724853516 151415.03125 81.04473114013672 310451.71875 82.0526123046875 264543.28125 83.06044006347656 3962308.0 83.0620346069336 179373.34375 93.04481506347656 2647899.25 94.05255126953125 227665.53125 95.06047058105469 3387198.5 100.21514892578125 139660.234375 110.06706237792969 203377.5625 110.07138061523438 49694768.0 110.07621002197266 174318.859375 111.05543518066406 270272.375 112.08716583251953 139046.015625 120.70724487304688 146670.03125 125.70291137695312 143900.78125 131.07521057128906 160971.328125 136.08712768554688 987632.8125 145.12478637695312 151399.65625 148.0872344970703 261477.578125 156.07688903808594 34812940.0 165.11376953125 186397.4375 166.06130981445312 440072.90625 170.1609344482422 140338.96875 181.10836791992188 672700.375 192.0770263671875 530833.4375 209.10354614257812 1046706.4375 210.57688903808594 123671.625 211.95404052734375 149985.6875 227.1141815185547 1588770.5 227.38827514648438 140927.4375 232.7285614013672 151789.421875 255.3105926513672 151090.765625 272.3625183105469 163400.78125 290.5870056152344 137482.984375 293.7513732910156 151002.515625 296.6926574707031 128341.1640625 300.6334533691406 145988.140625 323.03411865234375 144302.0625 326.19384765625 145874.890625 351.8018798828125 164039.328125 365.3536376953125 145488.40625 381.19158935546875 140678.046875 398.450927734375 132538.546875 404.36346435546875 766078.375 410.45648193359375 142518.71875 412.25433349609375 145685.21875 432.35882568359375 902161.125 452.7982177734375 141652.65625 455.53173828125 133510.21875 459.40557861328125 271977.34375 503.39605712890625 1757880.25 521.406494140625 25985372.0 522.41015625 146151.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM0 PEPMASS=497.431116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM0 SCANS=4586 ADDUCT=[M+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-000i-9202000000-adce63356230fe43059a MS2_EXPLAINED_INTENSITY=0.9641 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699577331543 119596.0234375 67.05423736572266 47030.94140625 68.85306549072266 34756.01171875 69.06990051269531 264159.90625 71.08556365966797 98550.9296875 81.06999206542969 38336.4140625 83.08547973632812 35336.2265625 85.21224975585938 30027.203125 86.0964584350586 7687484.5 88.47855377197266 35057.5078125 105.3819351196289 30046.34375 108.59956359863281 28849.466796875 132.0992889404297 23181.427734375 132.10202026367188 2234496.0 139.9973602294922 32301.189453125 144.84915161132812 35900.34375 153.55624389648438 38666.5390625 156.90200805664062 42090.390625 157.13385009765625 177336.765625 185.1286163330078 38080.4921875 191.38133239746094 31708.603515625 203.13909912109375 169587.703125 203.7021484375 31000.44140625 207.03912353515625 33366.96484375 222.89305114746094 38148.609375 324.005859375 35276.85546875 338.3415832519531 212994.234375 366.3367614746094 1710667.625 380.38897705078125 357930.5625 408.3838806152344 409347.75 476.4259338378906 36208.203125 496.135009765625 39964.76953125 517.9861450195312 35145.48046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM1 PEPMASS=512.442196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM1 SCANS=3466 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-01q9-9800070000-ceaab5be660346391151 MS2_EXPLAINED_INTENSITY=0.6574 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951477050781 168294.484375 56.93817901611328 727454.0625 57.06991958618164 275163.28125 58.67192077636719 56775.51953125 60.201324462890625 65460.91015625 60.405574798583984 59992.48828125 61.198150634765625 56496.44140625 67.05428314208984 269451.78125 71.08554077148438 292468.15625 74.02371978759766 67953.4609375 81.06995391845703 149372.90625 82.06501007080078 62075.96484375 83.08560180664062 81940.8203125 84.07681274414062 60722.72265625 84.080810546875 17109414.0 84.08356475830078 78031.65625 84.08406066894531 58823.39453125 85.06475830078125 84961.0078125 85.10118103027344 76302.8359375 95.0855941772461 175020.15625 99.51333618164062 79897.9453125 101.10736083984375 169856.765625 102.0914535522461 149099.734375 104.67825317382812 63796.3671875 110.59725952148438 59093.96875 111.0918197631836 155673.71875 112.0758056640625 72063.421875 117.41527557373047 60149.30859375 128.02793884277344 69740.0703125 129.10238647460938 4205587.5 129.10491943359375 53959.828125 130.050048828125 137029.59375 130.08641052246094 6119166.5 145.6040496826172 59378.80078125 147.11293029785156 6677087.5 147.11692810058594 131098.9375 157.8668975830078 62979.01953125 164.11322021484375 62558.97265625 166.37843322753906 63612.16796875 166.8897705078125 60825.6953125 169.65322875976562 59699.41796875 183.11279296875 85197.359375 200.13951110839844 151693.265625 205.23794555664062 57894.4765625 217.08192443847656 129245.9453125 218.1499786376953 525832.25 234.74049377441406 58602.140625 285.90618896484375 61498.14453125 292.54656982421875 71761.1328125 304.91290283203125 56675.15234375 311.3694763183594 60812.0390625 329.4021911621094 65158.10546875 341.7921447753906 69740.0625 364.0155334472656 65764.25 366.3367614746094 217297.484375 424.43157958984375 68795.734375 425.6571960449219 57902.61328125 441.40496826171875 202763.5625 446.7006530761719 74268.4453125 494.4318542480469 117818.1015625 512.3775024414062 121685.390625 512.4425048828125 16803328.0 513.4458618164062 225623.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM2 PEPMASS=515.387634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM2 SCANS=2006 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0w29-3902000000-11a2037e5da34e5e3840 MS2_EXPLAINED_INTENSITY=0.9634 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 72787.546875 57.069923400878906 8953.478515625 58.57587814331055 2809.389404296875 61.01069641113281 46842.5390625 61.24918746948242 3143.569580078125 61.95320510864258 2883.428466796875 69.90270233154297 2990.951904296875 70.06514739990234 7862.705078125 71.08554077148438 9398.642578125 74.0600814819336 5487.89404296875 81.0699234008789 6130.14404296875 82.0650405883789 3503.8603515625 84.04444885253906 46773.140625 84.08086395263672 8538.4267578125 85.10121154785156 4359.75146484375 87.02642059326172 7097.47509765625 87.05535888671875 3286.9248046875 89.05972290039062 8872.212890625 95.0855712890625 4645.59716796875 102.05506896972656 35116.69140625 104.05294036865234 102491.078125 105.07001495361328 3219.804443359375 108.62022399902344 3116.856689453125 109.10133361816406 3703.197265625 127.08673858642578 11899.6123046875 130.05003356933594 15556.1318359375 133.03195190429688 92005.7734375 133.0859832763672 7569.93115234375 148.06063842773438 5403.0224609375 150.05844116210938 424723.3125 158.69949340820312 2807.30615234375 173.09225463867188 7325.0126953125 174.12222290039062 2903.077880859375 175.0903778076172 4419.81982421875 188.40933227539062 2796.567626953125 221.09536743164062 9849.4853515625 244.27145385742188 3129.133056640625 259.47967529296875 3353.669677734375 282.2795104980469 27386.02734375 287.0763244628906 3550.937744140625 302.0119323730469 3116.96923828125 310.2743225097656 220767.921875 310.2864074707031 5129.484375 311.27874755859375 3100.6923828125 411.32220458984375 21683.66796875 459.3258361816406 4850.38525390625 515.3974609375 8564.7431640625 516.3583374023438 6139.32373046875 534.1148071289062 3158.25537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM3 PEPMASS=515.387854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM3 SCANS=3722 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0udi-2901000000-e5b53d217db60ab4a2d0 MS2_EXPLAINED_INTENSITY=0.9833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0179557800293 17378.966796875 55.05427932739258 24813.28125 56.04827117919922 20290.4765625 56.04843521118164 29405.482421875 56.049556732177734 1920706.875 56.050689697265625 31109.8828125 56.05084991455078 21914.818359375 56.286869049072266 17772.8515625 57.069969177246094 270296.96875 60.044498443603516 18706.732421875 61.0107307434082 1530933.375 67.05435180664062 90768.7265625 68.98876190185547 16902.08984375 69.07005310058594 31521.50390625 69.58786010742188 16493.44921875 70.06522369384766 29576.38671875 71.08560943603516 146075.875 74.02376556396484 119668.96875 74.06011199951172 158289.71875 76.33407592773438 21303.3671875 77.45362091064453 17593.349609375 81.06995391845703 100682.671875 82.06521606445312 234886.296875 83.08563232421875 50747.09375 84.04446411132812 108803.2734375 85.01089477539062 18739.90234375 85.02848052978516 93363.2578125 85.10126495361328 87536.859375 87.02640533447266 306713.59375 88.03948211669922 26930.203125 92.7449951171875 21200.58203125 95.08561706542969 130863.7734375 97.1013412475586 22079.083984375 98.33859252929688 17570.146484375 100.53701782226562 19450.896484375 102.05512237548828 600785.0625 104.05300903320312 3535620.75 105.00067901611328 22695.806640625 105.0369644165039 15579.41015625 105.55550384521484 16755.591796875 109.10127258300781 31984.751953125 114.66085052490234 18358.958984375 117.45341491699219 16319.111328125 127.08678436279297 395504.875 128.0709991455078 24541.8046875 130.0501251220703 75432.015625 133.031982421875 3023315.0 133.9354705810547 16377.525390625 136.72837829589844 18716.416015625 140.0041046142578 21121.560546875 144.71047973632812 19813.92578125 150.05038452148438 71592.1015625 150.05841064453125 11013809.0 151.06170654296875 23687.498046875 153.8319854736328 16329.4208984375 157.0631561279297 17162.658203125 173.09217834472656 35310.265625 175.09014892578125 151551.90625 181.24581909179688 17352.26171875 192.62921142578125 22307.5546875 203.08506774902344 45459.2265625 204.87838745117188 16253.498046875 209.3494415283203 16353.951171875 221.0957489013672 378758.40625 221.9654998779297 17094.8046875 249.2699432373047 18989.619140625 338.3421936035156 472463.65625 366.3370361328125 2701516.5 367.3396911621094 41333.95703125 452.3561706542969 17744.3125 467.383544921875 26930.43359375 497.3580627441406 40910.48828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM4 PEPMASS=531.414822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM4 SCANS=4512 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-00e9-1900060000-66f4c17b07ef132a6969 MS2_EXPLAINED_INTENSITY=0.5803 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 26433.037109375 59.04609680175781 188644.109375 62.89895248413086 17755.89453125 64.95346069335938 14873.2001953125 66.64493560791016 13845.333984375 67.0543212890625 20946.53125 70.06519317626953 180552.109375 76.25523376464844 13551.103515625 80.64196014404297 16466.177734375 84.82255554199219 14015.42578125 86.09642791748047 32425.611328125 90.05500030517578 19228.8046875 91.0544204711914 37402.3046875 91.4221420288086 13058.7646484375 93.06991577148438 95890.046875 95.04926300048828 22315.18359375 103.05431365966797 303846.4375 118.72286224365234 16135.4853515625 120.08090209960938 5423792.0 120.0865707397461 18540.251953125 126.24238586425781 13873.19921875 138.05270385742188 16366.5849609375 159.7259063720703 13292.52734375 166.0863494873047 62630.48046875 203.8503875732422 16472.66796875 207.4864044189453 15235.07421875 237.12338256835938 29519.853515625 342.9997863769531 14956.099609375 366.3366394042969 17014.267578125 414.37335205078125 231399.34375 432.3448181152344 183209.640625 442.3679504394531 172822.484375 496.4707946777344 14987.666015625 531.4135131835938 4490925.0 531.4653930664062 17144.400390625 532.4172973632812 45892.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM5 PEPMASS=531.415405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM5 SCANS=4438 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-01b9-0901000000-2d9a45bbcf7a0c81484e MS2_EXPLAINED_INTENSITY=0.9032 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069908142089844 20801.439453125 59.04609680175781 10852.7919921875 61.81077575683594 8638.9287109375 64.64585876464844 8501.962890625 66.30841827392578 8846.693359375 67.05428314208984 13030.759765625 69.92610931396484 8054.98291015625 71.08551788330078 12440.4306640625 72.94010925292969 8611.375 79.05424499511719 16405.44921875 84.75181579589844 8262.8623046875 85.1011734008789 9554.89453125 91.05435943603516 10079.408203125 93.06998443603516 10624.322265625 95.04920196533203 11426.095703125 95.0855484008789 25261.150390625 103.05429077148438 108101.0546875 107.04910278320312 18368.81640625 113.61373901367188 8302.3974609375 120.0809097290039 1741335.25 131.04933166503906 31484.2421875 149.05987548828125 19710.62109375 149.17298889160156 8269.560546875 150.0587921142578 8046.70849609375 153.36489868164062 9731.2900390625 166.0863494873047 1447748.875 191.11788940429688 24853.626953125 204.52212524414062 9416.4091796875 237.1234893798828 57816.921875 239.87744140625 8088.611328125 242.7532501220703 7626.4892578125 259.72998046875 8191.23779296875 307.34222412109375 8898.15625 338.3420104980469 61539.68359375 366.3368225097656 432555.9375 370.14349365234375 9393.076171875 531.3887939453125 6974.0234375 531.4132690429688 283476.6875 557.624755859375 8728.9013671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM6 PEPMASS=481.399913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM6 SCANS=4236 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-47bf86c3402f1ca18a3c MS2_EXPLAINED_INTENSITY=0.9434 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.42081832885742 89069.9375 54.084007263183594 108469.890625 56.82734298706055 93835.9375 56.967350006103516 96950.8671875 57.06990432739258 337809.09375 63.5135612487793 100781.046875 70.06172943115234 92549.7265625 70.0622787475586 126736.703125 70.06275939941406 108180.9453125 70.06513977050781 45341580.0 70.06759643554688 211748.515625 70.06871795654297 99751.78125 77.20784759521484 88674.3984375 81.0699462890625 126755.015625 95.08563995361328 147989.4375 99.01152801513672 86257.40625 111.40003204345703 99596.28125 119.08067321777344 106058.1484375 124.4020767211914 110559.3046875 124.79659271240234 98165.3125 130.98060607910156 91093.40625 131.66909790039062 84982.4140625 134.07138061523438 100019.1953125 141.8009490966797 82929.515625 144.9384307861328 104633.2578125 157.35194396972656 84940.1796875 159.62594604492188 97940.4921875 187.10781860351562 1191907.375 197.23965454101562 92567.75 205.19309997558594 116682.15625 209.5344696044922 99922.234375 222.14395141601562 121247.34375 282.67340087890625 104058.8515625 287.57989501953125 102528.2578125 348.5719909667969 91246.59375 361.5498962402344 94834.9375 364.357666015625 5712032.0 379.9486083984375 102623.6484375 392.35260009765625 3620642.25 415.38720703125 84572.8671875 423.01910400390625 100766.6640625 456.4217529296875 97989.125 481.39947509765625 246483.515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM7 PEPMASS=481.400094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM7 SCANS=4357 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-37e7cc19aab3a2ae0e33 MS2_EXPLAINED_INTENSITY=0.9708 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03868865966797 9250.2255859375 53.248844146728516 7852.69775390625 55.83626174926758 7675.55029296875 57.06990432739258 23785.18359375 67.05436706542969 9499.13671875 68.04950714111328 26357.857421875 70.06241607666016 12359.708984375 70.06510162353516 5455440.5 70.0679702758789 9724.1103515625 70.06840515136719 10526.3935546875 70.06922912597656 11022.3310546875 71.0685043334961 29996.162109375 71.08553314208984 22321.9453125 73.78997039794922 7694.875 79.40972137451172 9691.07421875 80.86426544189453 8002.4482421875 81.06991577148438 8855.9326171875 89.68087005615234 7958.38427734375 89.69257354736328 9530.2841796875 91.04237365722656 9178.6318359375 94.68494415283203 8953.365234375 95.08567810058594 9187.5888671875 120.03594970703125 7417.67529296875 132.08087158203125 9255.2119140625 159.09169006347656 44124.9375 170.06007385253906 12972.1845703125 187.0867462158203 21471.59375 187.10787963867188 153542.875 206.61021423339844 8400.0546875 243.1463623046875 7480.91162109375 364.35760498046875 585800.75 392.3525390625 388418.0625 403.1399230957031 7788.7958984375 403.77178955078125 7544.07666015625 453.383544921875 19397.3125 481.39984130859375 32767.16015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM8 PEPMASS=498.42628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM8 SCANS=2391 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9602200000-6072a2e0bfa0af5b63b6 MS2_EXPLAINED_INTENSITY=0.8462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 37362.02734375 55.380863189697266 92775.921875 56.04948425292969 96333.8828125 57.06991195678711 83035.453125 63.30963134765625 13225.43359375 66.91609954833984 14776.1826171875 67.05430603027344 92819.890625 69.06990814208984 128033.9921875 70.0651626586914 123029.03125 71.08556365966797 55753.2109375 71.2470703125 13418.158203125 72.08074188232422 16684.640625 81.0698471069336 23450.94921875 81.93871307373047 14180.9130859375 84.07738494873047 17997.078125 84.07778930664062 16238.373046875 84.08078002929688 5559418.0 84.08383178710938 23744.662109375 84.08541107177734 14431.716796875 85.06487274169922 13455.4892578125 85.08415222167969 22457.720703125 85.10120391845703 19153.490234375 86.09646606445312 1207636.625 86.09825134277344 26975.65234375 92.45674133300781 13699.796875 95.0855941772461 24811.521484375 100.15135955810547 17376.994140625 101.1073989868164 129964.0703125 102.09149169921875 17780.94140625 102.96942901611328 13133.6328125 104.81535339355469 14634.9404296875 105.06981658935547 19824.083984375 110.97528076171875 12850.5966796875 111.09176635742188 49118.91015625 112.07583618164062 87973.6796875 112.08684539794922 17895.77734375 116.66165924072266 13529.6025390625 121.101318359375 13850.7861328125 121.51238250732422 13521.1796875 129.0961456298828 16606.216796875 129.0969696044922 18888.99609375 129.1023406982422 4261385.5 130.08636474609375 349068.125 131.3753662109375 16028.888671875 132.1021270751953 28553.21484375 147.10910034179688 21821.15625 147.11289978027344 541736.4375 151.78656005859375 13950.693359375 152.14340209960938 17062.91796875 166.2675018310547 14277.7744140625 194.43846130371094 15013.2763671875 198.4674835205078 15760.4814453125 209.43234252929688 14680.5732421875 225.37742614746094 12947.70703125 258.46533203125 13571.2333984375 260.197021484375 78485.3984375 273.8526306152344 13968.6484375 279.3298034667969 16792.712890625 322.3101806640625 24243.1171875 324.3265380859375 33236.3828125 329.43658447265625 13609.5771484375 333.42254638671875 12967.4560546875 349.3215026855469 161266.1875 352.3209228515625 37844.75390625 367.31072998046875 19975.537109375 367.33209228515625 1391924.375 368.3357849121094 16150.53125 385.2496032714844 13517.1201171875 385.3424987792969 175451.375 452.4222412109375 26097.396484375 455.3177490234375 18257.7578125 462.4066467285156 21686.23828125 480.4160461425781 127446.6640625 481.4000549316406 42172.015625 492.6084289550781 12829.154296875 498.4034729003906 94055.09375 498.4266052246094 2005530.125 499.4302062988281 31667.951171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWM9 PEPMASS=498.426575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWM9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWM9 SCANS=2441 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9702200000-63ee83884173299a5a5f MS2_EXPLAINED_INTENSITY=0.873 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05433654785156 15286.3447265625 55.380882263183594 64598.91015625 55.592796325683594 12756.40625 56.049495697021484 68215.1484375 57.06993865966797 74684.0390625 59.180931091308594 11199.630859375 60.78234100341797 11397.0390625 61.78421401977539 10649.2822265625 63.93752670288086 12206.0322265625 66.45419311523438 11231.783203125 67.05426788330078 101414.046875 67.74443817138672 10801.880859375 68.50062561035156 10782.0673828125 69.06990051269531 74279.96875 69.21617126464844 10308.291015625 70.06514739990234 54389.6484375 70.2803726196289 13318.1728515625 70.30294799804688 11385.5390625 71.08554077148438 47335.18359375 72.13055419921875 12275.634765625 74.9999771118164 10936.642578125 76.75631713867188 12315.5078125 77.52974700927734 10528.517578125 81.06991577148438 24454.984375 81.7446060180664 11791.548828125 84.04442596435547 16387.974609375 84.07777404785156 14530.240234375 84.08078002929688 5355715.5 84.08415985107422 13371.3955078125 85.06484985351562 18634.171875 85.10132598876953 13610.0576171875 86.09647369384766 248170.578125 95.08562469482422 42255.82421875 100.61737060546875 11248.724609375 101.10745239257812 135181.546875 102.20864868164062 12294.6630859375 103.66947174072266 11008.7021484375 111.09180450439453 76647.6328125 112.07579040527344 101348.9453125 128.1039276123047 12048.125 129.09619140625 17493.6640625 129.09698486328125 26324.705078125 129.1023712158203 4473141.5 129.10792541503906 13924.439453125 129.1086883544922 16266.615234375 130.0864715576172 70567.1875 130.84426879882812 13591.9013671875 132.10191345214844 24388.525390625 138.60101318359375 13271.4345703125 144.30221557617188 13202.0654296875 147.1129150390625 108541.1015625 197.1649169921875 24400.7734375 242.18653869628906 11140.1162109375 243.1705322265625 16940.546875 253.136962890625 12924.052734375 256.2639465332031 19015.98046875 260.19732666015625 76768.2890625 302.20263671875 13214.1787109375 322.31085205078125 32375.537109375 331.72100830078125 12106.755859375 349.3215637207031 218847.390625 367.3321228027344 1582682.0 368.3347473144531 12688.39453125 382.32647705078125 12501.462890625 385.34283447265625 188510.640625 450.46044921875 13475.578125 450.48388671875 10664.5654296875 452.4203796386719 31455.099609375 462.40478515625 31691.171875 480.41607666015625 101891.7734375 481.4007263183594 34580.41015625 498.4268493652344 1441922.5 498.45123291015625 28222.12109375 499.4308166503906 15258.9404296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMA PEPMASS=498.426339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMA SCANS=3297 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9600500000-dc6b522362d2cc0b720c MS2_EXPLAINED_INTENSITY=0.8304 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 90181.3828125 55.38086700439453 267408.3125 55.57992935180664 28929.166015625 56.04950714111328 270701.21875 57.06995391845703 254240.453125 66.10844421386719 31923.5078125 67.05427551269531 343065.4375 69.06991577148438 159633.015625 70.06519317626953 76628.7734375 71.0855941772461 201585.21875 80.29092407226562 31238.8515625 81.06983947753906 78465.140625 84.08075714111328 15462440.0 84.08432006835938 45054.72265625 84.72110748291016 29050.134765625 85.08415222167969 49602.4609375 85.10118103027344 51856.109375 89.97608947753906 30347.18359375 92.12361145019531 29508.533203125 94.06522369384766 108165.4921875 95.04910278320312 38189.15625 95.08549499511719 65116.61328125 99.0192642211914 33683.6640625 101.10736846923828 274994.3125 103.69034576416016 37296.7890625 109.1014404296875 38720.8671875 111.09175872802734 148652.0 112.07588958740234 241305.28125 123.09170532226562 36414.390625 129.1023406982422 11830687.0 129.10775756835938 33408.92578125 129.1087188720703 41342.1796875 130.1057891845703 63216.53125 149.98240661621094 34888.484375 164.97894287109375 32524.3515625 187.10781860351562 230753.25 191.12655639648438 36173.48828125 196.40011596679688 31109.55078125 204.13446044921875 406603.46875 218.4435577392578 39492.0234375 248.43983459472656 34323.73828125 294.316162109375 40659.08203125 302.6722106933594 38730.08203125 307.5794982910156 35772.52734375 307.6251525878906 34881.8515625 310.3328552246094 32018.998046875 321.19012451171875 31418.9765625 331.05230712890625 32532.748046875 362.02099609375 32527.57421875 378.3726501464844 36199.9609375 387.9232482910156 31287.12890625 402.7956237792969 36013.28515625 405.3841552734375 630147.25 423.39471435546875 2947765.75 423.4137268066406 70745.4453125 424.3977966308594 64923.99609375 441.40557861328125 55823.8203125 444.0447998046875 31042.771484375 452.0010070800781 30889.814453125 463.38946533203125 48216.21875 480.4163513183594 215876.484375 481.39935302734375 136944.25 498.4267578125 5685521.5 499.4305419921875 110803.5703125 504.030517578125 33092.26171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMB PEPMASS=498.426669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMB SCANS=3398 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-000t-9600700000-aaf8830a58c15cca5646 MS2_EXPLAINED_INTENSITY=0.6418 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 102812.5859375 55.380889892578125 731901.25 56.04951858520508 226521.546875 57.069923400878906 546144.1875 57.311012268066406 46405.7578125 57.48025131225586 56487.9453125 60.18970489501953 45929.9140625 60.450252532958984 44375.8828125 60.513214111328125 51345.10546875 61.30695343017578 48047.52734375 62.90060043334961 53618.57421875 67.0542984008789 285407.5 69.07000732421875 150684.296875 71.08560180664062 354554.0 71.22406005859375 49073.08203125 72.781982421875 51232.578125 72.84033966064453 49141.06640625 76.24483489990234 52006.30859375 79.69207000732422 48334.3984375 81.06996154785156 280791.6875 82.06514739990234 67133.75 83.0855941772461 108330.984375 84.07731628417969 57456.7734375 84.08080291748047 15280209.0 84.76395416259766 51241.5546875 85.06485748291016 121297.671875 85.08413696289062 57362.3984375 85.10128784179688 282657.375 85.49321746826172 51974.484375 94.01925659179688 68369.625 95.08561706542969 398736.96875 97.10124206542969 87762.1328125 101.10742950439453 289760.09375 102.09149169921875 91454.3671875 103.96237182617188 62013.6953125 109.10128784179688 143558.703125 111.09186553955078 86560.0625 111.11688232421875 56466.45703125 112.0757827758789 121839.84375 112.62660217285156 53079.21484375 121.42483520507812 49921.8515625 123.11691284179688 106030.9140625 129.10240173339844 4940133.5 129.10694885253906 74316.03125 130.08642578125 4036446.25 135.54335021972656 52510.953125 139.0865936279297 113502.15625 141.1023712158203 223704.828125 143.91134643554688 52007.01953125 147.11294555664062 3086155.5 165.23419189453125 50472.26953125 169.09738159179688 250045.15625 175.22750854492188 47684.125 186.1240234375 264545.96875 187.10781860351562 192273.546875 204.13442993164062 732236.25 215.93231201171875 53579.890625 233.61441040039062 49545.1875 307.77685546875 63324.73828125 352.32110595703125 102183.8203125 376.0667419433594 52267.05859375 378.373779296875 95231.921875 423.3951721191406 76921.171875 426.28692626953125 54522.328125 431.3279724121094 57538.13671875 436.8734436035156 49403.0703125 441.40606689453125 195336.5 456.35955810546875 56270.0390625 480.41741943359375 78094.4296875 498.3789367675781 105059.3203125 498.4268493652344 16299447.0 499.4299621582031 184175.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMC PEPMASS=471.379304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMC SCANS=3898 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9102100000-3391a2b82edfd7ca8854 MS2_EXPLAINED_INTENSITY=0.9565 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374427795410156 37894.37109375 50.82624435424805 11539.7978515625 51.037593841552734 8657.4296875 51.07603454589844 7470.33056640625 51.3802604675293 8174.1337890625 52.23735046386719 8423.525390625 55.05430603027344 24957.498046875 56.049537658691406 424641.21875 57.03358840942383 48536.484375 57.06993103027344 144540.125 58.065189361572266 71861.5390625 59.68465805053711 9458.1396484375 60.04446792602539 40117.58984375 66.52761840820312 8678.697265625 67.05427551269531 49323.38671875 69.04478454589844 16601.390625 69.06996154785156 13146.29296875 69.25227355957031 9042.0048828125 70.02880859375 12527.0166015625 70.0652084350586 23991.109375 71.08561706542969 89769.1484375 74.0600814819336 2828742.25 74.0626220703125 11555.8486328125 75.04408264160156 41313.33984375 75.63591766357422 10309.564453125 76.03931427001953 16523.763671875 76.69661712646484 9027.640625 81.06990814208984 48426.08203125 83.08558654785156 32789.87890625 84.04444885253906 131500.4375 85.10123443603516 39383.31640625 86.06014251708984 15596.4208984375 89.32817840576172 7465.8984375 89.74334716796875 8045.66650390625 89.82170867919922 9568.21484375 95.0855712890625 64816.546875 96.04444885253906 12903.646484375 97.10122680664062 15451.1953125 98.06006622314453 11283.259765625 102.05509185791016 95360.8984375 109.10131072998047 20314.095703125 112.90010070800781 8275.232421875 113.07100677490234 24189.419921875 116.03437805175781 25824.369140625 120.0656967163086 93442.546875 123.11685943603516 10693.8955078125 124.63008880615234 11041.4375 130.0500030517578 100854.2734375 131.08155822753906 8325.4697265625 134.8105926513672 9095.6767578125 154.6523895263672 9626.1123046875 158.27676391601562 9080.572265625 159.07244873046875 19692.82421875 159.07656860351562 317203.0 160.2066650390625 8845.408203125 160.41929626464844 8258.58984375 167.4741668701172 7704.96923828125 172.97901916503906 8527.6943359375 177.08721923828125 84339.5546875 187.3685760498047 8973.2255859375 234.75814819335938 10002.6923828125 276.4826354980469 8733.2265625 295.300048828125 8697.572265625 322.3467102050781 10548.9970703125 350.3423156738281 27935.875 352.3212585449219 56545.9453125 368.3525390625 642037.3125 369.3559265136719 10913.7958984375 378.3370666503906 67139.8671875 396.3474426269531 464901.875 453.36895751953125 725225.625 453.390625 15208.26953125 454.3720703125 14678.501953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMD PEPMASS=471.379395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMD SCANS=3744 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-6002900000-1f84635384716f6b2646 MS2_EXPLAINED_INTENSITY=0.9451 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374427795410156 68076.6796875 50.868473052978516 5851.841796875 55.054317474365234 10218.3583984375 56.049537658691406 12956.47265625 57.0699348449707 67991.5859375 58.05263137817383 8008.76513671875 58.06513214111328 6641.03076171875 60.04304122924805 5081.8701171875 60.04446029663086 579466.1875 64.49273681640625 5185.3125 66.64557647705078 5535.0380859375 67.05426788330078 10334.4619140625 67.98857879638672 5566.1650390625 68.04954528808594 67242.7890625 69.0699234008789 19726.8984375 70.02875518798828 23028.3828125 70.06515502929688 19351.240234375 71.08555603027344 29098.576171875 72.04456329345703 6484.94677734375 73.39820861816406 5577.94384765625 81.06996154785156 20617.37109375 83.08556365966797 15019.4267578125 83.63695526123047 5727.80224609375 84.0808334350586 45697.6171875 85.03211975097656 5852.822265625 85.0760726928711 31991.83203125 85.10111999511719 12615.998046875 87.05525207519531 15433.689453125 87.9042739868164 6414.314453125 88.03933715820312 41530.8203125 90.05500030517578 48727.3984375 95.0855712890625 21722.30078125 96.04447937011719 10269.04296875 97.10114288330078 6426.16455078125 98.06001281738281 7028.97607421875 98.09654998779297 45661.1171875 99.79615783691406 6236.9921875 109.10120391845703 6019.11962890625 113.07110595703125 14936.9345703125 114.05510711669922 39562.53125 130.05014038085938 9293.5166015625 131.08168029785156 23415.115234375 136.8653106689453 5948.9443359375 142.04962158203125 6657.3212890625 159.07659912109375 31756.55859375 177.08709716796875 32799.6796875 193.34779357910156 6406.82958984375 205.74395751953125 5429.96044921875 266.10791015625 6140.287109375 308.33148193359375 54046.515625 322.5484313964844 6277.658203125 336.3262939453125 212118.390625 336.33935546875 8970.6767578125 342.9447937011719 5985.68310546875 352.3211975097656 79781.5859375 354.3365783691406 16277.3994140625 356.9132080078125 5566.42431640625 382.33203125 21214.31640625 423.3597717285156 13122.3818359375 436.081298828125 6004.25146484375 446.7963562011719 5244.63916015625 451.6731262207031 7144.978515625 453.3689880371094 1637365.625 454.3724670410156 27326.15234375 459.24945068359375 6189.53271484375 471.41741943359375 13602.755859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWME PEPMASS=471.379389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWME USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWME SCANS=3847 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zfr-6900600000-7fdd633a55755f683d0f MS2_EXPLAINED_INTENSITY=0.9475 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374427795410156 130723.3828125 54.84248733520508 15968.8154296875 54.96890640258789 17244.19140625 55.054325103759766 19247.197265625 56.04954147338867 349059.375 57.033512115478516 27622.041015625 57.06992721557617 247181.515625 57.29654312133789 15488.572265625 58.06517028808594 61488.88671875 60.04444885253906 348345.625 61.24488830566406 18314.064453125 67.0542984008789 53750.07421875 68.26080322265625 15510.4228515625 69.04474639892578 103018.71875 69.06995391845703 49871.89453125 70.02884674072266 76971.2265625 70.06515502929688 32968.5546875 70.49644470214844 17523.544921875 71.0855712890625 114512.7734375 73.09546661376953 16272.9375 73.89067840576172 14432.6923828125 74.06008911132812 595110.3125 76.03929138183594 21604.3125 81.06996154785156 92677.2578125 82.24361419677734 15421.8955078125 83.0855712890625 22094.126953125 84.04443359375 388772.375 84.04585266113281 13852.634765625 85.10118103027344 57612.98828125 85.53181457519531 15889.7900390625 86.06007385253906 53418.484375 88.03927612304688 17669.345703125 90.05496215820312 60991.57421875 95.08558654785156 95005.9921875 96.04436492919922 41886.4921875 97.10121154785156 29933.34375 100.36288452148438 18362.0234375 100.88606262207031 15937.5224609375 102.0550537109375 403469.96875 102.6902084350586 16146.548828125 104.45813751220703 14966.1630859375 109.10133361816406 27380.302734375 111.116943359375 18903.09765625 113.0710220336914 77222.7734375 114.05512237548828 32288.078125 114.40203857421875 16196.220703125 116.03436279296875 224823.03125 120.06566619873047 556313.6875 126.57249450683594 14900.580078125 130.05001831054688 697708.0 131.08155822753906 34409.33984375 138.06008911132812 16003.63671875 139.83676147460938 16582.546875 141.15147399902344 17563.34765625 143.0578155517578 35377.43359375 153.76153564453125 15792.291015625 159.0765380859375 1899929.875 165.05035400390625 15349.9365234375 173.04664611816406 15191.388671875 177.08692932128906 28253.2578125 196.1326141357422 15287.0107421875 208.7245635986328 16099.15234375 209.75033569335938 15000.265625 221.57301330566406 14910.947265625 267.85235595703125 15140.5654296875 295.3000183105469 18660.380859375 302.9508361816406 18045.515625 324.3257751464844 42306.88671875 350.3421325683594 42058.75 352.32110595703125 129032.7734375 366.3369445800781 31425.5390625 373.8675231933594 15164.75390625 382.3316650390625 45161.76953125 408.9754943847656 16323.556640625 435.35772705078125 73609.296875 440.0064392089844 16557.28125 453.3689270019531 2947578.75 454.3726501464844 45743.73046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMF PEPMASS=471.379357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMF SCANS=3821 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zgi-4900500000-1cf6766ed452d36d6ce8 MS2_EXPLAINED_INTENSITY=0.9523 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374446868896484 144155.171875 51.351524353027344 15204.572265625 52.541080474853516 15932.9521484375 55.054344177246094 23851.96875 56.04954528808594 254230.890625 56.53754806518555 14639.505859375 57.03355407714844 38745.7265625 57.0699348449707 189760.390625 58.06524658203125 21360.5859375 60.04441833496094 64233.21484375 61.95320510864258 12929.1982421875 62.31984329223633 11951.3974609375 67.05428314208984 72864.90625 69.04481506347656 156565.953125 69.0699462890625 33157.171875 70.02879333496094 41081.52734375 70.06519317626953 38290.80859375 71.0855712890625 101724.4765625 71.62223815917969 14907.3388671875 74.06011199951172 267368.3125 74.3348388671875 13395.0546875 75.32310485839844 15027.146484375 76.1282730102539 12719.8642578125 76.73089599609375 15587.8876953125 79.1202621459961 14027.056640625 81.06986999511719 70919.03125 83.08553314208984 17007.591796875 84.0444564819336 590121.875 85.10124969482422 59237.35546875 86.06011199951172 48836.89453125 87.49188995361328 13608.1181640625 91.80198669433594 13008.2509765625 94.16683959960938 12067.1787109375 95.08562469482422 65457.6796875 96.04450225830078 68927.015625 97.05238342285156 15256.431640625 97.1012954711914 23508.55078125 97.2282943725586 12883.125 98.06015014648438 42263.02734375 98.09654235839844 14815.96484375 102.05509185791016 363800.21875 105.44943237304688 16033.1787109375 107.83645629882812 16367.5244140625 109.10134887695312 17790.25 111.99524688720703 13644.0751953125 112.0394515991211 32617.744140625 113.07106018066406 82376.78125 114.05506896972656 41366.1484375 116.03436279296875 54758.3359375 120.06566619873047 164433.359375 126.4763412475586 12478.4892578125 130.050048828125 1371753.125 131.0815887451172 21620.822265625 134.68115234375 13840.8173828125 137.60128784179688 13458.1044921875 138.4736785888672 14453.939453125 143.0579071044922 58417.26953125 159.07656860351562 2955286.25 177.0869598388672 23486.62890625 299.0736083984375 14483.4765625 336.3263244628906 18474.759765625 343.5595703125 14512.8720703125 352.3216857910156 36590.0625 367.7086486816406 13886.6787109375 375.5265197753906 12666.6845703125 376.8499450683594 17287.78515625 426.8582458496094 15249.6708984375 435.358154296875 94694.6640625 453.32769775390625 24168.63671875 453.3690490722656 3312443.75 454.3719482421875 52490.6484375 471.41741943359375 17475.92578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMG PEPMASS=453.368767 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 5) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMG SCANS=3857 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zfr-6601900000-c0908cab54bda7702a72 MS2_EXPLAINED_INTENSITY=0.569 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374446868896484 382876.9375 52.22581100463867 22848.734375 55.0543098449707 67630.4921875 56.0495491027832 1209998.875 57.033573150634766 193282.921875 57.069950103759766 645320.375 58.06520462036133 714669.75 67.0542984008789 173527.296875 67.63414001464844 22906.361328125 68.04957580566406 53068.80859375 68.30130767822266 21997.1171875 69.04475402832031 119425.5 69.06996154785156 128627.4765625 69.20215606689453 21405.421875 70.03837585449219 21919.224609375 70.06515502929688 125122.546875 71.08560180664062 335762.4375 72.06826782226562 23126.94140625 74.02368927001953 47894.89453125 74.06008911132812 185757.453125 75.04412078857422 111293.3125 76.03935241699219 136519.859375 79.05437469482422 46578.6640625 81.06999969482422 171823.03125 82.06521606445312 27896.50390625 82.70675659179688 20424.7578125 83.0855941772461 98200.484375 84.04280090332031 35023.44140625 84.0444564819336 1046419.25 84.04611206054688 26838.560546875 85.02848052978516 30287.37109375 85.07611083984375 78572.2109375 85.10126495361328 165831.796875 86.06011199951172 104219.328125 88.0395278930664 22923.380859375 95.08560943603516 226187.515625 95.31207275390625 22396.083984375 96.04448699951172 54857.84765625 96.16055297851562 24600.23828125 97.10131072998047 42908.41796875 98.06017303466797 63106.4609375 102.05509185791016 799513.1875 106.14767456054688 25397.064453125 106.81839752197266 22445.0546875 107.27078247070312 22929.232421875 109.10125732421875 49370.11328125 112.07581329345703 50256.67578125 113.071044921875 166404.859375 114.05518341064453 103477.5859375 114.31189727783203 23117.384765625 116.03443145751953 76696.921875 128.0477752685547 21510.65234375 128.2847137451172 24325.267578125 130.0467987060547 47186.73828125 130.05006408691406 1459753.375 131.0816650390625 78518.203125 133.16043090820312 21946.380859375 142.04977416992188 23808.0390625 143.05758666992188 23591.15625 145.00048828125 21714.9765625 145.46566772460938 22129.951171875 157.0416717529297 23025.880859375 159.0765838623047 3535041.0 159.08103942871094 64045.15625 160.10910034179688 25430.951171875 166.12353515625 21064.07421875 170.19813537597656 22387.986328125 171.86843872070312 20247.45703125 172.22412109375 20667.21484375 192.99114990234375 21715.322265625 201.1103973388672 24563.736328125 202.94256591796875 22390.224609375 211.2821502685547 20464.017578125 236.2736053466797 26375.6328125 255.4552459716797 21701.818359375 256.0596923828125 24645.560546875 287.4823913574219 22492.177734375 319.20855712890625 23136.53515625 319.9902648925781 25733.44921875 322.34722900390625 83915.1328125 324.5539245605469 21896.810546875 324.8423156738281 21941.59765625 327.9623718261719 22198.00390625 350.3421630859375 475024.3125 352.3212890625 468713.21875 366.4380798339844 21412.455078125 407.3631286621094 40263.80078125 409.3427734375 69202.7578125 435.35833740234375 83915.1796875 453.3273620605469 44209.90234375 453.36907958984375 9453460.0 453.4033508300781 48459.171875 453.4110107421875 71440.53125 454.3732604980469 44269.26953125 464.94842529296875 21451.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMH PEPMASS=453.368857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 5) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMH SCANS=3806 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0pc0-3900300000-49e4e4db86012b5a2a03 MS2_EXPLAINED_INTENSITY=0.7531 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.23760986328125 9928.4619140625 50.374427795410156 172033.390625 53.882808685302734 10191.123046875 54.243980407714844 8831.001953125 55.05425262451172 51126.96875 56.049537658691406 570755.8125 57.03355026245117 67420.6328125 57.06993865966797 385365.09375 58.065181732177734 25441.1953125 63.71365737915039 10527.29296875 65.61556243896484 8712.134765625 67.0542984008789 98040.9140625 68.04949188232422 32232.181640625 69.04479217529297 289895.5625 69.06996154785156 51681.7109375 70.06519317626953 73587.359375 71.08560180664062 201495.625 72.14715576171875 10392.2890625 74.06008911132812 314253.46875 75.04407501220703 30269.4296875 76.26981353759766 8782.017578125 79.05423736572266 13393.1015625 80.00272369384766 8891.7724609375 81.06993865966797 89558.96875 83.08560943603516 36251.5 84.04444122314453 1459759.875 85.0760498046875 32251.669921875 85.10130310058594 66633.0390625 86.0600814819336 100690.8359375 87.78636169433594 9692.9052734375 93.06979370117188 11085.2900390625 95.08560180664062 109609.9140625 96.04448699951172 74764.6015625 97.03972625732422 18794.65625 97.05233001708984 35070.6328125 97.10124969482422 22245.29296875 97.25483703613281 10059.3427734375 98.06015014648438 85448.5234375 98.49398803710938 8950.0380859375 102.05506134033203 532781.1875 105.26315307617188 9225.8505859375 105.65817260742188 9103.859375 109.10123443603516 33864.8984375 112.03939819335938 58219.90625 113.0710678100586 212017.796875 114.05511474609375 82862.3125 115.05017852783203 10658.013671875 117.5694580078125 10923.935546875 118.79641723632812 9231.7353515625 130.0436248779297 11780.953125 130.0500030517578 2799113.75 131.08169555664062 39392.125 134.8335418701172 10553.6552734375 138.6825408935547 10872.8427734375 140.90257263183594 8725.9130859375 141.39573669433594 8891.265625 143.05787658691406 100127.5078125 159.076416015625 6574810.5 159.0837860107422 17099.416015625 159.085205078125 29713.763671875 176.17819213867188 11086.71484375 182.57437133789062 8912.576171875 206.52142333984375 10724.138671875 308.33111572265625 20765.81640625 335.0838317871094 9599.3427734375 336.32598876953125 12310.7451171875 352.3205871582031 16903.0703125 387.76129150390625 10732.6201171875 389.35308837890625 10368.91015625 426.7920227050781 10392.9599609375 435.35809326171875 198958.5 453.327392578125 23740.83984375 453.3689270019531 4403363.5 453.41070556640625 27896.8203125 454.37249755859375 16971.73046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMI PEPMASS=485.394989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMI SCANS=3859 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-0159-5900800000-a57ecc96af5d0e5e4389 MS2_EXPLAINED_INTENSITY=0.9188 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.931739807128906 129495.90625 53.884010314941406 9692.9677734375 53.931400299072266 15066.1591796875 55.017940521240234 12099.3447265625 55.05427551269531 16983.859375 56.04954147338867 335684.84375 57.03356170654297 35714.9453125 57.06995391845703 137712.90625 59.049198150634766 11373.43359375 67.0542984008789 33447.5 69.06998443603516 33558.92578125 69.66097259521484 9595.5107421875 71.0855712890625 71523.1171875 72.04457092285156 9382.87109375 74.06010437011719 171683.46875 75.04414367675781 15250.3359375 78.03466796875 8956.6591796875 80.45315551757812 9101.197265625 81.06993103027344 46622.5859375 82.06517791748047 13239.9951171875 83.06047058105469 14313.5029296875 84.0444564819336 682994.8125 84.04615020751953 18763.33203125 85.10120391845703 25774.021484375 86.0964584350586 28453.263671875 87.09978485107422 18363.611328125 88.03934478759766 17450.748046875 90.05501556396484 63797.19140625 92.6663589477539 9071.5986328125 95.08560180664062 61481.6171875 98.69048309326172 8862.1630859375 101.3412094116211 9123.5625 102.05506134033203 173773.875 109.1012954711914 22712.779296875 110.0601806640625 98473.46875 112.03931427001953 10326.8564453125 117.9294204711914 11539.4453125 118.77806854248047 9497.857421875 120.06571197509766 103421.5078125 123.2649917602539 10181.5009765625 130.050048828125 1791917.25 131.05337524414062 10181.3095703125 137.26226806640625 9296.9775390625 138.15330505371094 9880.0712890625 147.87940979003906 10506.921875 156.06558227539062 75870.515625 157.0734405517578 16404.42578125 168.9302520751953 10647.25 173.0870361328125 17973.330078125 173.09222412109375 1094916.125 176.10372924804688 9651.822265625 187.40182495117188 8998.509765625 219.5057830810547 9219.3828125 221.12933349609375 9795.7734375 241.36175537109375 9285.1083984375 246.63841247558594 10346.3818359375 288.66619873046875 9501.5693359375 311.21099853515625 9558.3408203125 338.3424987792969 10208.2197265625 359.4501647949219 9522.9638671875 366.337158203125 115335.9609375 384.3460998535156 10774.423828125 399.6059265136719 9177.4677734375 449.3736267089844 75308.671875 467.3846435546875 2995086.25 468.3885498046875 53666.77734375 471.01123046875 10087.2685546875 485.34442138671875 19121.423828125 485.38165283203125 300199.75 512.1696166992188 11158.369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMJ PEPMASS=467.384266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMJ SCANS=3903 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-014i-6200900000-fac60841fa057d406195 MS2_EXPLAINED_INTENSITY=0.4921 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.439613342285156 15938.4560546875 51.93170928955078 315263.0625 52.11630630493164 13462.5390625 55.054290771484375 98787.578125 56.00417709350586 13370.904296875 56.04952621459961 620094.0 57.03353500366211 172071.234375 57.06992721557617 415021.4375 58.06517791748047 1051576.75 61.14690017700195 14665.181640625 62.845863342285156 13530.19140625 63.46515655517578 14834.654296875 67.05428314208984 130819.7578125 69.0699234008789 103395.53125 69.42764282226562 14535.41015625 70.02873992919922 26042.7421875 70.06517028808594 692832.1875 71.0855484008789 238433.109375 72.04442596435547 20072.30078125 72.06825256347656 78861.2578125 74.06008911132812 53841.18359375 75.04408264160156 93581.890625 75.69019317626953 14985.1953125 78.28599548339844 15212.203125 81.06988525390625 129569.46875 82.06517028808594 277826.96875 83.06035614013672 21666.970703125 83.08556365966797 98999.125 84.04443359375 462898.625 84.08081817626953 124733.1875 85.06482696533203 18562.275390625 85.10123443603516 141621.3125 86.06010437011719 42647.234375 88.039306640625 89834.2890625 88.07572937011719 34588.30078125 90.05496978759766 91035.9140625 95.08555603027344 156758.0625 95.52120971679688 17238.86328125 96.080810546875 17362.68359375 97.10128021240234 24077.23828125 99.09175109863281 182264.59375 100.07567596435547 15815.98046875 100.2522964477539 13252.55859375 102.05497741699219 59821.58203125 108.72370147705078 13565.3642578125 109.10125732421875 47561.6484375 110.06015014648438 72377.421875 112.07579040527344 66317.09375 115.4432144165039 15222.396484375 116.07073974609375 472533.09375 123.11701202392578 23955.78515625 127.08678436279297 143551.078125 128.07069396972656 53029.94140625 130.04681396484375 28594.087890625 130.0500030517578 800266.3125 135.68881225585938 13344.392578125 138.75808715820312 13977.5126953125 145.09744262695312 36437.20703125 155.0816192626953 28016.787109375 156.0655517578125 25506.5625 173.09217834472656 777448.5 201.10479736328125 15929.2158203125 217.09173583984375 16063.8798828125 218.8161163330078 14818.7958984375 223.83811950683594 16590.998046875 258.84112548828125 14376.3994140625 266.298583984375 14123.2607421875 289.95794677734375 17373.392578125 322.34686279296875 63858.41015625 334.310791015625 21494.974609375 334.34716796875 26491.310546875 346.6274108886719 15684.7119140625 350.3418884277344 464120.71875 352.3211975097656 226458.765625 382.7652282714844 14496.927734375 396.34686279296875 24630.869140625 421.3787536621094 71129.3671875 434.602294921875 16108.2919921875 449.3748779296875 68121.7265625 467.3399963378906 48895.97265625 467.3844909667969 8670357.0 467.42034912109375 32170.78125 467.4265441894531 33993.80078125 468.3880310058594 109129.7578125 469.79150390625 16081.548828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMK PEPMASS=467.384315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMK SCANS=4121 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-00di-9001000000-d76c731f07898e2dbfd1 MS2_EXPLAINED_INTENSITY=0.9404 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.74580001831055 50248.26953125 50.89896011352539 54446.84765625 51.42403030395508 49234.06640625 51.517032623291016 45767.34375 57.06993103027344 200000.078125 57.685508728027344 56411.625 62.25461959838867 53892.3671875 68.04949951171875 61406.77734375 70.06233978271484 97112.2578125 70.0627670288086 103359.109375 70.06513214111328 25188854.0 70.0679702758789 62235.57421875 70.06855773925781 62869.02734375 71.08554077148438 134394.546875 71.8582763671875 51306.11328125 71.90000915527344 56562.14453125 76.25770568847656 54673.265625 85.10115051269531 69250.5703125 86.09649658203125 116255.359375 95.0855941772461 129131.0859375 97.97527313232422 46868.0546875 98.09651947021484 262496.28125 109.10137176513672 57441.734375 111.48363494873047 55360.9140625 122.84455108642578 54661.47265625 147.60398864746094 49293.6796875 152.98052978515625 46870.80078125 161.67880249023438 48520.109375 173.09213256835938 941461.375 188.02330017089844 54652.21875 262.1311340332031 50967.01171875 278.7076721191406 56700.96875 364.357666015625 2686018.0 364.3724060058594 113902.421875 365.6446228027344 53001.40625 392.3525695800781 1367046.625 402.8482666015625 50313.39453125 429.1050109863281 59479.890625 467.3848571777344 465316.15625 467.4204406738281 208378.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWML PEPMASS=547.4104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWML USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWML SCANS=4014 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00dj-8901040000-eef1d033034cdc8f5845 MS2_EXPLAINED_INTENSITY=0.7281 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.060306549072266 9624.505859375 59.58709716796875 10439.716796875 60.8248291015625 49955.0625 61.26710510253906 9547.6708984375 61.681087493896484 10453.7998046875 63.66919708251953 9519.8564453125 65.1968994140625 9672.5615234375 67.90100860595703 9405.7978515625 68.70805358886719 12229.953125 68.98821258544922 9384.396484375 70.06515502929688 1849237.75 70.06729888916016 16505.75390625 70.06765747070312 10705.1328125 71.08561706542969 14529.1572265625 71.83936309814453 11377.7734375 72.08081817626953 45947.4921875 72.29700469970703 10128.06640625 75.39183044433594 13154.150390625 76.0215835571289 13358.611328125 78.3961181640625 8669.9775390625 79.26055908203125 9067.685546875 81.06998443603516 11308.6572265625 83.06048583984375 15098.6171875 91.05425262451172 145559.484375 94.25869750976562 9800.078125 95.04923248291016 39996.48046875 95.06036376953125 22599.59375 96.03628540039062 9638.8388671875 107.04930114746094 13207.794921875 108.68534088134766 10708.91796875 110.0713882446289 225322.140625 110.25216674804688 9752.556640625 115.75860595703125 10063.16796875 119.04928588867188 161687.453125 123.0442123413086 202842.265625 136.0758056640625 620040.1875 141.76052856445312 9814.701171875 147.04415893554688 59952.77734375 156.07679748535156 108671.7578125 159.690185546875 9827.5390625 162.10255432128906 19263.646484375 163.7005157470703 9119.8896484375 165.0546875 239504.203125 166.05796813964844 10142.9599609375 167.849365234375 9533.85546875 182.07586669921875 20019.8828125 182.08128356933594 747023.0 193.01336669921875 13542.279296875 204.25941467285156 9445.5751953125 235.11923217773438 29142.140625 245.5159149169922 9619.4013671875 253.11868286132812 16021.556640625 253.12937927246094 26836.36328125 254.86656188964844 13731.203125 264.92987060546875 10772.2021484375 286.1235656738281 9229.767578125 292.0690612792969 9262.6669921875 305.13775634765625 11270.927734375 316.1597900390625 9362.796875 338.34197998046875 32229.208984375 350.96533203125 9314.5908203125 364.3575439453125 107500.890625 366.33697509765625 180225.875 385.55474853515625 9244.154296875 392.3521423339844 82051.796875 443.0760192871094 9997.9130859375 463.966796875 10837.2060546875 467.4725036621094 9389.8212890625 529.411865234375 43064.23046875 540.4381103515625 11864.0009765625 541.4183349609375 9892.4130859375 547.3929443359375 16142.236328125 547.421875 1071813.0 548.42626953125 15085.44140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMM PEPMASS=547.410808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMM SCANS=4238 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-3900010000-3f4888729a4bb406236c MS2_EXPLAINED_INTENSITY=0.9397 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.8223762512207 33572.60546875 60.0444450378418 1360810.375 67.05427551269531 20046.4609375 70.02880096435547 21044.6328125 70.065185546875 374858.65625 71.0855712890625 52161.99609375 72.44843292236328 13604.0673828125 74.06009674072266 12980.748046875 74.60016632080078 11058.2578125 76.00171661376953 12345.322265625 79.05425262451172 26372.70703125 79.94263458251953 12253.751953125 81.06989288330078 47539.13671875 84.0809555053711 13584.0791015625 85.10122680664062 23336.26171875 87.05525207519531 16930.158203125 91.0543212890625 60096.69140625 93.0699462890625 72274.9765625 95.04911041259766 18147.69140625 95.0855941772461 34330.80078125 99.0538101196289 11876.3896484375 103.0543441772461 237328.78125 103.58064270019531 11350.486328125 107.04932403564453 44436.89453125 107.78182220458984 12880.884765625 109.10130310058594 19436.494140625 110.07150268554688 57125.33984375 112.46299743652344 12310.7001953125 115.60313415527344 11015.666015625 116.0343246459961 35146.71484375 117.06997680664062 13451.6005859375 120.08091735839844 3563349.0 121.08425903320312 21335.376953125 123.71903228759766 12012.1171875 124.21898651123047 16090.4326171875 131.0491943359375 71743.0 132.0809783935547 30808.1484375 136.91539001464844 12024.4775390625 141.17262268066406 11616.1357421875 144.08102416992188 107027.5859375 144.15672302246094 10738.8115234375 146.06015014648438 19872.525390625 162.09140014648438 17238.6171875 164.3045654296875 13022.5908203125 166.0863800048828 1701841.375 166.09115600585938 26340.283203125 172.07626342773438 26268.71875 182.04046630859375 13615.1181640625 189.1022491455078 19343.37890625 193.01351928710938 15648.666015625 201.9519805908203 11905.10546875 207.11288452148438 59066.65625 227.38804626464844 12513.775390625 235.10800170898438 108281.1640625 239.92684936523438 13064.0556640625 253.11834716796875 93339.59375 259.9814758300781 11298.55859375 336.3265380859375 53055.625 347.9749450683594 11314.6005859375 352.321533203125 19431.97265625 354.33673095703125 76749.09375 357.91339111328125 11781.890625 364.796630859375 11455.142578125 382.331787109375 240143.234375 392.3528137207031 18459.697265625 414.3724670410156 28590.919921875 442.3687438964844 32199.640625 521.6796264648438 12794.8408203125 529.4002075195312 605805.8125 547.4220581054688 171822.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMN PEPMASS=547.410583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMN SCANS=4178 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00b9-5801090000-15095f266043d35dad12 MS2_EXPLAINED_INTENSITY=0.8782 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.82239532470703 80559.609375 59.56167221069336 8428.9140625 60.04444885253906 309772.34375 60.12006759643555 8894.0107421875 64.40000915527344 8623.6259765625 67.05425262451172 15767.80859375 67.2335205078125 8293.5791015625 69.06987762451172 17072.32421875 70.02876281738281 21848.69140625 70.065185546875 446005.6875 70.37031555175781 8197.6884765625 71.07221221923828 9015.1796875 71.08556365966797 29843.29296875 72.19271850585938 7619.005859375 74.06015014648438 41931.375 74.15874481201172 8285.921875 81.06993865966797 25233.599609375 83.0855712890625 12891.2841796875 84.080810546875 48704.1484375 85.96894073486328 8683.2177734375 86.32840728759766 10213.0322265625 87.05538940429688 9814.3701171875 89.6546401977539 8232.5048828125 91.05419921875 29323.087890625 92.71992492675781 7809.3984375 93.01068115234375 9282.9736328125 93.0699462890625 17964.869140625 93.74559783935547 7851.44091796875 95.0602798461914 10378.2919921875 95.08560943603516 28510.10546875 96.04446411132812 9237.4228515625 98.09648132324219 49706.28515625 103.05438232421875 81829.9140625 104.29013061523438 8293.6181640625 105.06986999511719 25504.0546875 106.85371398925781 9558.6484375 107.04931640625 19807.71875 109.22590637207031 8860.216796875 110.0715103149414 75982.84375 116.0383529663086 9983.234375 118.63919830322266 8628.658203125 120.07694244384766 14122.0439453125 120.08094024658203 871847.0625 120.0849609375 12092.806640625 120.89556121826172 7920.34130859375 121.06485748291016 11490.6591796875 123.87947845458984 8024.46728515625 129.06997680664062 12195.87890625 130.06541442871094 16676.189453125 131.04913330078125 12589.5595703125 132.0810546875 71760.890625 136.07577514648438 17065.3125 139.2334442138672 9384.1181640625 144.0808868408203 161786.6875 145.06495666503906 8304.072265625 146.06021118164062 60718.88671875 152.05465698242188 11844.0107421875 156.0768585205078 27431.908203125 160.07589721679688 15692.724609375 161.10745239257812 26257.443359375 166.08633422851562 147953.40625 172.07595825195312 83174.09375 184.44017028808594 10383.0419921875 186.02578735351562 8649.9560546875 190.08642578125 12064.689453125 193.01351928710938 10051.076171875 193.06370544433594 11555.9677734375 207.11285400390625 27858.50390625 235.10804748535156 24012.2421875 235.11929321289062 10277.9150390625 253.1187286376953 18737.583984375 305.1385498046875 24484.25 308.3315124511719 30197.431640625 312.32659912109375 10272.5859375 324.8689270019531 8762.400390625 336.32647705078125 160194.75 352.3209533691406 78750.1953125 358.98858642578125 8663.603515625 364.35797119140625 19373.73828125 382.3326721191406 23457.474609375 392.3525695800781 25415.23828125 419.60137939453125 8210.1767578125 424.9031066894531 10361.8955078125 467.0206298828125 9507.4345703125 483.3948974609375 40219.5859375 507.83917236328125 8201.0556640625 522.1820678710938 10819.513671875 529.4002685546875 1776119.25 530.4058837890625 16398.890625 547.3872680664062 52913.31640625 547.4221801757812 230031.796875 554.0677490234375 8800.0693359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMO PEPMASS=547.410692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMO SCANS=4293 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-1900000000-f8cb1d0eea6f04c0a8ca MS2_EXPLAINED_INTENSITY=0.8983 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.8223762512207 9977.7412109375 58.99504852294922 20813.373046875 60.04443359375 101247.359375 60.150360107421875 7182.962890625 64.0018081665039 7553.41357421875 67.05425262451172 18042.951171875 69.06989288330078 10578.1162109375 69.55496978759766 7311.39013671875 70.06517791748047 303046.5625 71.0855712890625 12327.552734375 74.06005859375 8497.80078125 76.0215835571289 79000.546875 81.0699462890625 8800.74609375 85.1012191772461 10533.9150390625 88.03944396972656 8663.591796875 91.03857421875 7870.7978515625 91.05429077148438 17641.740234375 91.14702606201172 9063.3203125 93.0699462890625 81509.171875 95.04924774169922 8665.8115234375 95.0856704711914 10770.7177734375 96.72781372070312 7265.8388671875 102.05508422851562 10821.8330078125 103.05432891845703 238814.0 104.05292510986328 30704.203125 106.04988098144531 49701.65625 110.07140350341797 44088.08984375 112.7961654663086 8013.119140625 118.06510925292969 10328.166015625 120.07530975341797 10887.0 120.08089447021484 3422579.5 120.08661651611328 11362.787109375 121.08434295654297 20469.994140625 122.82099151611328 8192.7236328125 126.69390106201172 7640.57275390625 131.0495147705078 9412.0009765625 133.03192138671875 17549.716796875 135.71409606933594 8462.556640625 144.08111572265625 10444.015625 150.01937866210938 7257.23828125 150.05844116210938 81270.3984375 156.07688903808594 12580.7060546875 166.0863037109375 76410.4921875 168.75840759277344 8838.6474609375 193.01319885253906 13089.0712890625 196.39578247070312 7724.3544921875 235.1080780029297 75434.7578125 253.1182861328125 20753.65625 305.13922119140625 10078.4150390625 336.3255920410156 9918.8291015625 353.0784606933594 8154.62841796875 364.357177734375 18719.75390625 369.92608642578125 8410.8837890625 382.33099365234375 14397.21484375 392.3520202636719 11226.5283203125 414.373291015625 130292.5078125 417.6142578125 8109.63134765625 442.3683166503906 104937.2578125 515.8396606445312 7743.5087890625 529.4002685546875 220822.96875 547.42236328125 139271.359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMP PEPMASS=483.415558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h23-24,26H,5-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=LXQHVDGIUQPTSK-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMP SCANS=4381 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0019-9601000000-cccfcdec43f8f0d74cd7 MS2_EXPLAINED_INTENSITY=0.9682 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 134757.34375 55.72810745239258 38156.13671875 56.001426696777344 34760.5859375 56.198204040527344 46273.2734375 56.6969108581543 40883.10546875 57.018699645996094 40442.92578125 57.069923400878906 1135233.5 60.28384017944336 34335.234375 60.68709945678711 37153.9296875 67.05433654785156 347756.3125 67.73709869384766 44752.51953125 69.0699234008789 1077349.0 69.83634948730469 44476.32421875 70.06521606445312 200717.5625 70.4207763671875 37670.28125 71.08557891845703 709510.75 75.05531311035156 346033.84375 81.06991577148438 449855.21875 83.08553314208984 184512.5 85.10121154785156 318729.0 86.09344482421875 57923.5625 86.09645080566406 14269606.0 86.10114288330078 49960.99609375 93.99287414550781 38044.5546875 95.08557891845703 585678.5 97.10124206542969 156088.1875 97.8651351928711 40693.96875 99.48757934570312 40762.9296875 108.01473999023438 52029.3359375 109.10128784179688 300405.21875 111.11701965332031 147039.34375 120.34919738769531 40788.97265625 123.11691284179688 103866.125 125.132568359375 50607.0390625 132.10203552246094 9874901.0 137.13265991210938 100561.140625 143.11802673339844 1899943.5 165.8314208984375 47931.39453125 171.11294555664062 199498.546875 189.12347412109375 1389868.875 189.7662353515625 39291.3203125 210.84510803222656 38302.83984375 220.4949188232422 42196.6875 250.9387664794922 35436.3828125 263.7180480957031 45119.48828125 263.9324951171875 42404.23828125 277.2892150878906 67139.0 295.2997741699219 613421.8125 301.9464111328125 42714.38671875 315.05914306640625 40720.4140625 324.3263854980469 1072351.875 343.6424865722656 41711.62109375 352.3211975097656 2299772.25 389.3677062988281 47104.265625 444.3067932128906 40086.84375 465.40496826171875 81222.6640625 469.1536865234375 40134.08203125 476.039794921875 42108.23046875 483.3944091796875 77338.2421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMQ PEPMASS=625.512089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C32H64N8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(41)39-26(21-19-24-37-31(33)34)29(42)40-27(30(43)44)22-20-25-38-32(35)36/h26-27H,2-25H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,33,34,37)(H4,35,36,38)/t26-,27-/m0/s1 INCHIAUX=MROAOUNLGZUPKN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMQ SCANS=2644 ADDUCT=[M+H]+ EXACTMASS=624.50505 FORMULA=C32H64N8O4 SPLASH=splash10-004i-5500009000-94afe6e62c8ea7cc0889 MS2_EXPLAINED_INTENSITY=0.5943 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 108090.5234375 67.50037384033203 53245.41796875 68.04953002929688 116649.3828125 69.07003784179688 51223.44921875 69.50160217285156 709478.75 70.06261444091797 47329.5859375 70.0630874633789 83488.9453125 70.06519317626953 7885829.5 71.0492172241211 277236.8125 71.08557891845703 119737.890625 72.08086395263672 700022.5 74.06015014648438 38582.34375 74.08013916015625 36937.078125 74.39212036132812 35970.08203125 81.05364990234375 34660.58984375 81.06993103027344 145487.859375 82.06520080566406 62843.7421875 83.0855712890625 75358.375 84.08087921142578 302001.65625 84.99334716796875 36019.4609375 85.07608795166016 193954.203125 85.10123443603516 105807.40625 86.76079559326172 38647.83984375 88.07575988769531 108157.7109375 95.06049346923828 601895.5625 95.08561706542969 145008.21875 97.07612609863281 617212.1875 98.06010437011719 326308.34375 98.85511016845703 38804.70703125 99.09180450439453 73267.1796875 100.07572937011719 35780.88671875 100.43478393554688 36678.29296875 102.04753875732422 40555.21875 105.92500305175781 34390.390625 109.10137176513672 40573.5234375 112.08710479736328 2271440.75 112.2687759399414 47319.734375 112.75679779052734 39021.85546875 113.07113647460938 168565.203125 114.10276794433594 783722.125 115.0867919921875 1801140.375 115.08941650390625 38635.62109375 116.0708236694336 1193715.625 123.11690521240234 44009.734375 125.07133483886719 51911.8359375 128.2231903076172 42945.16796875 129.10247802734375 53599.50390625 130.09767150878906 870044.625 130.10052490234375 60571.09375 133.09735107421875 40468.09375 139.0979461669922 58953.9375 140.08204650878906 146893.046875 151.08628845214844 40356.6328125 157.10853576660156 314611.4375 158.0925750732422 1003328.875 175.11912536621094 3100625.0 175.9474334716797 45100.54296875 176.1182861328125 59272.38671875 177.10269165039062 218381.546875 194.12905883789062 65400.5 207.9790496826172 38188.21484375 208.95458984375 35731.53125 210.12376403808594 41596.8359375 210.7073516845703 37631.35546875 219.1244354248047 53916.7421875 220.10816955566406 35678.75 236.1503448486328 46445.4375 238.11932373046875 58559.74609375 254.16122436523438 123916.0234375 259.3169860839844 34771.16796875 274.9626770019531 39150.8828125 288.0386657714844 34745.6640625 312.3262634277344 394600.6875 324.2070617675781 42393.50390625 390.3840637207031 82560.5546875 390.6279296875 38123.15625 391.3683166503906 42826.2578125 406.37969970703125 123400.15625 409.3786926269531 42324.40625 410.36395263671875 264007.65625 451.4007263183594 313326.9375 452.3845520019531 79952.3359375 452.5190124511719 45682.26953125 468.0758972167969 47688.58984375 468.427001953125 69950.7734375 469.4115295410156 1133280.75 510.8514099121094 42069.40625 545.3350830078125 46012.4140625 547.4696655273438 62058.2734375 565.48095703125 216942.328125 569.4993896484375 115365.578125 583.4910278320312 164739.9375 607.4717407226562 78970.296875 607.5023803710938 1166348.5 608.4856567382812 388330.09375 617.38818359375 39777.65234375 625.4263305664062 59202.9140625 625.445556640625 90227.8203125 625.5126953125 17615186.0 626.5154418945312 579708.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMR PEPMASS=583.450378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C30H58N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(38)35-24(20-19-22-34-30(32)33)28(39)36-25(29(40)41)23-26(31)37/h24-25H,2-23H2,1H3,(H2,31,37)(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t24-,25-/m0/s1 INCHIAUX=LPQGVXUDNKNUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMR SCANS=4049 ADDUCT=[M+H]+ EXACTMASS=582.44687 FORMULA=C30H58N6O5 SPLASH=splash10-001i-6300090000-e7232805435fcd515e3d MS2_EXPLAINED_INTENSITY=0.4408 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.8333969116211 1770533.125 65.09008026123047 122240.53125 68.04956817626953 176474.234375 69.0699462890625 379786.125 70.06344604492188 144928.578125 70.06519317626953 11061935.0 71.04923248291016 659891.8125 71.06854248046875 1634439.75 71.0855941772461 289821.875 72.08082580566406 964080.375 73.084228515625 219499.96875 81.0699234008789 268773.53125 83.01595306396484 140294.8125 84.0444107055664 180435.21875 85.07611846923828 224337.609375 85.1011962890625 146873.859375 86.09650421142578 7829302.5 86.09788513183594 133555.28125 86.09821319580078 228125.3125 86.22325897216797 144743.515625 86.9102554321289 137305.375 87.09982299804688 1386130.75 94.2497329711914 118423.6328125 95.0605239868164 675204.375 95.08561706542969 359786.53125 96.06358337402344 129539.40625 97.07611083984375 981439.3125 98.0601577758789 342902.71875 98.07975006103516 141684.453125 101.92276763916016 132009.15625 112.08711242675781 2778554.0 112.96961975097656 146947.203125 113.0904312133789 576227.5625 114.10282135009766 1064483.0 115.08679962158203 904019.375 115.1062240600586 163443.046875 116.0708236694336 2105443.5 116.08995056152344 166057.890625 117.07412719726562 588047.6875 121.59321594238281 152440.46875 130.09764099121094 1119589.0 131.10108947753906 204494.59375 156.1133270263672 159470.78125 158.09249877929688 1958922.875 159.0959930419922 310519.3125 175.11915588378906 2645679.75 176.11717224121094 156045.0 176.12249755859375 805437.4375 183.14891052246094 133187.125 184.43455505371094 141620.09375 247.62899780273438 131374.0 257.9002685546875 137606.015625 262.6568908691406 139264.15625 271.1769104003906 353167.59375 272.1798095703125 145869.890625 307.8908386230469 141793.671875 312.3263854980469 328228.21875 313.3298645019531 382912.125 330.3792419433594 129196.34375 411.3673095703125 256990.484375 439.9029235839844 138628.890625 452.40496826171875 223274.46875 453.38897705078125 187439.828125 469.4114074707031 360374.125 470.4148254394531 1450635.25 471.1890869140625 129879.9375 527.387939453125 1338101.375 582.4953002929688 255687.6875 583.4990234375 42584656.0 583.560791015625 234992.546875 584.5015258789062 209525.8125 598.4684448242188 132174.71875 615.5082397460938 128512.1171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMS PEPMASS=584.437744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMS SCANS=3126 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-6400090000-b22fa3537fd764ca5361 MS2_EXPLAINED_INTENSITY=0.5173 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.8409423828125 53331.46484375 64.92980194091797 57245.12890625 64.93772888183594 1024678.375 64.93989562988281 76627.359375 66.85797882080078 59045.61328125 67.0542221069336 246419.1875 68.04945373535156 130950.6875 70.02879333496094 317061.625 70.0651626586914 7364997.0 70.06690979003906 60605.03515625 71.04917907714844 397183.0625 71.08558654785156 540230.75 72.08080291748047 451892.125 72.09622192382812 64910.16796875 72.33158111572266 64123.80078125 73.96312713623047 60885.1015625 74.02359008789062 59946.17578125 78.29843139648438 66273.0703125 81.06989288330078 335073.625 83.08547973632812 178511.09375 85.07600402832031 102092.2890625 85.1011734008789 212900.25 88.0375747680664 108096.609375 88.03934478759766 3729041.75 88.07573699951172 62456.0234375 88.5350341796875 59115.55078125 91.13407897949219 53263.0234375 95.06047058105469 486758.46875 95.0855484008789 300525.15625 97.07600402832031 160034.6875 98.023681640625 135208.875 98.03494262695312 225815.46875 98.06013488769531 104820.53125 99.03217315673828 61541.67578125 101.34947204589844 52500.75 102.59591674804688 54010.00390625 103.44302368164062 55374.7109375 109.10115051269531 119679.2578125 110.02366638183594 72839.0625 110.07154846191406 56736.2109375 112.08466339111328 86978.2578125 112.08704376220703 1136900.875 113.07097625732422 219463.828125 114.1026611328125 312913.0 115.08667755126953 843120.5 116.07073974609375 1961323.125 116.63821411132812 59203.796875 125.07096862792969 112931.671875 130.09765625 765994.6875 133.09713745117188 65526.67578125 134.57411193847656 59302.1953125 135.97048950195312 58390.13671875 140.0453338623047 86627.140625 141.06607055664062 161667.359375 143.0813751220703 77049.8203125 150.05506896972656 90891.296875 152.07028198242188 60337.80078125 157.1086883544922 73665.984375 158.05621337890625 332793.125 158.09249877929688 1418435.25 161.97418212890625 56883.20703125 164.17300415039062 62948.78125 165.5545196533203 71765.296875 167.08172607421875 79362.453125 175.11903381347656 3566144.0 187.92361450195312 57479.30859375 195.0763397216797 260666.328125 196.0603790283203 225978.40625 196.0718994140625 633786.3125 213.08700561523438 96472.703125 227.38885498046875 65606.578125 238.08213806152344 206463.828125 241.21044921875 69975.3046875 255.1090087890625 244669.53125 255.26907348632812 57494.08203125 267.5804748535156 62381.0234375 273.1197509765625 92957.875 283.7055358886719 61791.39453125 345.4292907714844 57110.078125 384.457275390625 62350.93359375 410.3267822265625 138950.625 499.47125244140625 71914.953125 532.2682495117188 58967.921875 566.426513671875 216390.03125 567.4300537109375 113557.4921875 584.4376831054688 24327546.0 584.5011596679688 133854.796875 585.4409790039062 395955.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMT PEPMASS=584.437988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMT SCANS=3201 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-7400090000-8f5b7c6815f7f3463dde MS2_EXPLAINED_INTENSITY=0.5698 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.93779754638672 607399.9375 67.0542984008789 120219.015625 68.04959869384766 114765.9765625 68.56852722167969 31353.771484375 68.61495971679688 29571.4375 69.06991577148438 115116.90625 69.10769653320312 29831.720703125 69.5363540649414 31199.5 70.02883911132812 77416.8359375 70.065185546875 5467765.5 71.04920959472656 440024.3125 71.08558654785156 302714.28125 72.08084869384766 571252.875 74.02375793457031 81830.7265625 80.04948425292969 41495.29296875 81.06995391845703 141087.671875 81.9092788696289 35142.16796875 82.06520080566406 43308.46484375 83.08561706542969 45654.2265625 84.04451751708984 64472.34765625 84.08084869384766 1059963.375 84.3065185546875 30626.228515625 85.07612609863281 156273.34375 85.10124969482422 103682.0546875 87.05535125732422 32214.513671875 87.07927703857422 41561.1171875 88.03937530517578 703732.0625 88.07572174072266 150205.234375 88.7491455078125 28093.955078125 95.04925537109375 35249.98828125 95.06046295166016 670076.125 95.08561706542969 212250.984375 96.04461669921875 47171.234375 97.06136322021484 32859.23046875 97.07611083984375 501291.34375 97.10128021240234 51014.87890625 98.06012725830078 113354.4921875 107.5079345703125 29888.890625 109.10137939453125 65038.44140625 111.11700439453125 47216.52734375 112.08708190917969 2058946.625 112.12699127197266 29629.3203125 113.07112884521484 117520.4765625 114.10272979736328 353733.1875 115.08675384521484 894242.5 116.0707778930664 575907.0625 129.1023712158203 594404.625 130.09767150878906 391872.3125 134.04493713378906 67725.5546875 135.08509826660156 43489.35546875 137.93629455566406 34632.3671875 138.84947204589844 31630.802734375 140.08192443847656 127543.7265625 140.9652862548828 31845.642578125 141.06591796875 49175.37109375 157.10842895507812 52708.3359375 158.092529296875 594959.75 161.12843322753906 62092.5703125 162.0762176513672 68606.390625 168.0657196044922 81809.9296875 170.08145141601562 41842.40234375 175.11911010742188 771322.5 182.34738159179688 33085.8046875 183.1242218017578 65519.421875 196.06027221679688 51919.25 196.07196044921875 161462.34375 210.08737182617188 47769.15625 212.10337829589844 39986.94140625 213.0876922607422 37119.30078125 214.0712890625 37055.3359375 230.11346435546875 97944.78125 238.08270263671875 58535.328125 256.0928649902344 59006.1171875 273.1195983886719 264337.84375 290.14678955078125 52678.4609375 312.326416015625 338480.75 334.3254699707031 32925.41796875 355.9902038574219 39465.1640625 366.3748474121094 39500.28515625 378.5187683105469 33373.15234375 390.3848876953125 43247.22265625 391.36859130859375 42147.50390625 406.3795471191406 72624.8828125 410.36334228515625 110315.640625 423.3941955566406 191806.59375 434.3744812011719 108345.2890625 451.4011535644531 607029.3125 454.09832763671875 34944.37109375 469.41162109375 364607.03125 528.732421875 41619.25390625 550.2280883789062 34265.9453125 566.4273681640625 74682.0546875 584.378173828125 70726.40625 584.4383544921875 14907658.0 585.4420166015625 123645.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMU PEPMASS=572.420532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMU SCANS=2467 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-9500080000-b5fec299016e62d943bc MS2_EXPLAINED_INTENSITY=0.576 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.75345993041992 2942.122802734375 61.0657844543457 2853.326416015625 63.60245895385742 19088.994140625 67.05427551269531 7949.01123046875 69.05809020996094 2774.2470703125 69.59870910644531 3459.261962890625 69.60701751708984 3012.256103515625 70.06517028808594 205354.859375 70.06656646728516 5945.90234375 70.06696319580078 4377.455078125 70.69192504882812 3082.4755859375 71.04917907714844 11221.1845703125 71.08560180664062 9744.53125 72.0808334350586 17597.525390625 72.30281829833984 2765.547607421875 72.30421447753906 2818.908447265625 75.39771270751953 2743.7421875 75.5414047241211 2793.39111328125 76.02154541015625 4039.50830078125 77.37731170654297 2915.228515625 81.06987762451172 3769.844482421875 84.04441833496094 4720.42529296875 84.07916259765625 3276.030517578125 84.080810546875 91875.2890625 85.07604217529297 4511.83935546875 85.10126495361328 6402.0537109375 86.09471130371094 3206.63671875 86.09644317626953 7206.2685546875 89.05974578857422 13216.427734375 90.19506072998047 2754.984130859375 92.01521301269531 2969.17578125 95.06040954589844 16991.08203125 95.0854721069336 4496.732421875 97.07610321044922 9458.32421875 97.10111999511719 4692.05859375 97.4051513671875 3001.339599609375 98.06012725830078 6214.06103515625 100.13371276855469 2773.375244140625 105.0699691772461 13573.1650390625 109.10136413574219 4863.7060546875 112.08702850341797 61905.2265625 113.0710678100586 3805.3671875 114.0615005493164 2678.84375 114.10269165039062 10395.900390625 115.08678436279297 20711.875 116.07076263427734 16453.2265625 119.25635528564453 2747.723876953125 122.02716827392578 5119.32470703125 126.8199462890625 2834.448974609375 129.1024169921875 72219.4609375 130.0976104736328 10671.0732421875 133.08607482910156 9919.306640625 136.3598175048828 2846.564453125 143.13514709472656 3009.17822265625 158.09254455566406 24208.3828125 175.11900329589844 13414.7880859375 177.11257934570312 3156.752197265625 195.71693420410156 2618.565673828125 201.67626953125 3078.234130859375 203.92288208007812 3282.616455078125 210.53138732910156 3517.984130859375 218.57858276367188 3278.378662109375 227.39015197753906 3208.251953125 244.07537841796875 4278.04541015625 244.67410278320312 2786.17236328125 256.2637939453125 13286.056640625 261.1020202636719 8706.9658203125 261.16436767578125 3048.7060546875 277.38409423828125 3289.492919921875 338.8496398925781 2761.294921875 354.3009338378906 7271.7021484375 365.1355895996094 3031.450927734375 395.338623046875 10149.40625 413.3489990234375 25120.123046875 423.3951721191406 14510.5654296875 434.5234069824219 3271.40283203125 500.74505615234375 3248.758056640625 572.4207153320312 433857.90625 572.4447021484375 15538.0078125 573.4246826171875 8696.5380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMV PEPMASS=572.420288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMV SCANS=3658 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-7400090000-cd2cd03cff85027fc604 MS2_EXPLAINED_INTENSITY=0.5368 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.861122131347656 8974.060546875 63.60249328613281 164960.078125 67.05428314208984 54273.5703125 68.04953002929688 12056.11328125 69.06993865966797 23600.408203125 70.06519317626953 1306042.0 70.0667495727539 12510.095703125 70.06703186035156 10447.8359375 71.04920959472656 54289.3046875 71.06864929199219 13027.18359375 71.08561706542969 84300.1484375 72.08084106445312 73753.328125 74.0600357055664 12957.5595703125 76.02161407470703 847618.625 79.0542984008789 11021.1337890625 79.94182586669922 9483.6796875 81.07001495361328 43547.0546875 81.49393463134766 7843.03173828125 83.08560943603516 23130.529296875 84.04446411132812 120830.09375 84.08086395263672 131156.09375 85.0477066040039 18575.76171875 85.0761489868164 16476.328125 85.10124206542969 45356.33203125 85.69527435302734 8614.5751953125 86.70282745361328 7938.78759765625 86.99003601074219 14455.8984375 87.5068588256836 7745.38623046875 88.0757827758789 8802.48046875 88.60124206542969 7836.65478515625 90.22247314453125 9793.404296875 93.6435546875 8198.3876953125 95.06050109863281 37172.46484375 95.08564758300781 80274.171875 97.07612609863281 41916.6875 97.10126495361328 14607.634765625 98.0601806640625 10147.4609375 98.32369232177734 9406.8525390625 99.74745178222656 8130.71728515625 102.05513763427734 57565.203125 103.0584716796875 9296.05078125 104.0165786743164 30905.23828125 104.05301666259766 11241.71875 109.10128784179688 22278.77734375 110.11698913574219 8157.26220703125 112.08709716796875 187136.875 113.07112884521484 30737.373046875 113.27984619140625 8863.974609375 113.6877670288086 9020.263671875 114.10274505615234 37548.203125 115.08677673339844 153529.796875 116.01636505126953 9403.9140625 116.07080841064453 330531.78125 118.04342651367188 18717.25390625 123.11695861816406 10023.07421875 127.09808349609375 7825.099609375 129.10238647460938 75638.7578125 130.050048828125 14168.189453125 130.09768676757812 123203.3359375 133.08616638183594 12063.0947265625 133.09727478027344 8829.392578125 137.13278198242188 12038.427734375 138.88218688964844 9286.400390625 139.08680725097656 32870.734375 140.08177185058594 13641.4755859375 141.06602478027344 20516.419921875 141.1023712158203 10833.162109375 144.13380432128906 8485.734375 145.07131958007812 9103.7431640625 145.1665802001953 8580.6279296875 146.03843688964844 84051.3203125 148.0605926513672 19814.283203125 150.05841064453125 25551.662109375 156.0478973388672 27251.673828125 157.10841369628906 14716.3505859375 158.0925750732422 231370.96875 162.17808532714844 9604.150390625 166.09747314453125 9492.212890625 175.11920166015625 310781.875 185.09239196777344 19438.177734375 190.97201538085938 10223.09765625 192.88827514648438 8814.4619140625 198.0699462890625 22387.748046875 201.0692138671875 8233.9169921875 202.0533447265625 35076.4140625 205.8369598388672 9116.9033203125 210.08729553222656 9993.7939453125 216.68475341796875 7856.4189453125 219.080078125 15180.1025390625 229.47720336914062 8341.6474609375 242.11297607421875 8983.57421875 243.09188842773438 8302.162109375 244.07521057128906 14818.2763671875 261.1019287109375 19457.41796875 312.3269348144531 12674.5234375 312.9633483886719 8201.0595703125 331.39666748046875 9642.9775390625 366.3374328613281 11579.0458984375 367.3409729003906 14810.3896484375 398.3100891113281 10281.2001953125 423.39520263671875 19799.994140625 425.3460388183594 25705.0546875 446.86175537109375 8338.748046875 469.4120178222656 9749.2451171875 520.4229125976562 23023.34765625 538.4322509765625 39848.2890625 554.4109497070312 21999.37109375 572.3630981445312 19203.853515625 572.4208984375 4028869.0 572.4677124023438 57388.26171875 572.48193359375 10221.126953125 572.4913330078125 9551.3544921875 573.4239501953125 81883.6328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMW PEPMASS=572.420522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMW SCANS=3549 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-8400190000-bbd3c6bd784e40911b9e MS2_EXPLAINED_INTENSITY=0.5787 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.60248947143555 100064.5625 63.607582092285156 9617.001953125 63.981727600097656 6171.697265625 65.28961181640625 6954.59521484375 66.0984878540039 6028.90234375 67.0543212890625 39899.921875 68.04957580566406 32453.966796875 69.06995391845703 18518.646484375 70.06520080566406 1162679.125 71.04920959472656 112769.5390625 71.06855773925781 29521.3828125 71.08558654785156 48438.63671875 72.08084869384766 92503.6640625 74.06011962890625 48221.6953125 74.35501098632812 5622.861328125 75.06352233886719 9585.123046875 76.02157592773438 11632.1376953125 81.0699234008789 39337.04296875 83.0604248046875 13335.94140625 83.08557891845703 19311.322265625 83.89498901367188 6122.15380859375 84.04301452636719 7942.99267578125 84.04447937011719 113801.09375 84.08084869384766 243773.09375 84.35116577148438 5411.759765625 84.6238784790039 6224.091796875 85.04789733886719 14696.951171875 85.07611846923828 31413.615234375 85.084228515625 11332.990234375 85.10123443603516 22229.283203125 86.00592803955078 13001.49609375 88.07573699951172 31454.3125 89.05994415283203 7063.2197265625 89.63714599609375 6307.078125 95.06050109863281 133292.53125 95.08558654785156 47551.4140625 97.07614135742188 70408.1796875 97.10124969482422 10010.015625 98.06018829345703 31789.591796875 102.05500793457031 40664.3984375 104.05300903320312 12062.9443359375 105.06989288330078 8313.55078125 105.15426635742188 6692.654296875 106.02645111083984 6121.998046875 106.14591979980469 5553.3681640625 106.15869140625 5763.2744140625 109.10124969482422 15892.4345703125 110.11505889892578 6061.24267578125 111.09185028076172 6347.8984375 112.08711242675781 344590.34375 113.0710220336914 23477.33984375 113.69098663330078 6318.11474609375 114.10273742675781 63412.29296875 115.0540542602539 5758.5673828125 115.0867919921875 136595.0 116.07080078125 99296.65625 116.23768615722656 5863.021484375 117.074462890625 6893.7236328125 117.86466979980469 6123.59228515625 118.78974914550781 5466.47998046875 122.02720642089844 12818.4375 123.23472595214844 5673.8818359375 123.53824615478516 6027.84521484375 129.10243225097656 126372.546875 130.050048828125 15091.18359375 130.0977020263672 71054.8671875 132.01162719726562 22207.33203125 133.03207397460938 8798.025390625 134.20401000976562 8007.88916015625 134.6800537109375 6346.142578125 139.22242736816406 5895.322265625 140.05308532714844 6248.84375 140.08206176757812 22203.251953125 141.5655059814453 6059.15771484375 143.10235595703125 6230.111328125 145.25701904296875 5703.44970703125 145.37840270996094 6472.9609375 146.1052703857422 5869.20166015625 150.05859375 7225.26513671875 157.1085968017578 10159.9296875 158.09255981445312 107292.578125 174.12142944335938 6519.39453125 175.11915588378906 75684.2890625 199.05389404296875 12722.5810546875 202.053466796875 20216.9296875 254.1881103515625 6623.79345703125 261.101806640625 36531.921875 285.9812316894531 6701.4609375 312.3262939453125 62625.953125 320.7483825683594 6283.4072265625 346.21026611328125 6030.51220703125 366.3370361328125 7546.015625 367.3399963378906 9490.603515625 385.8922424316406 7353.02099609375 392.06817626953125 5916.44287109375 409.37921142578125 11487.541015625 410.3625183105469 19073.08203125 414.1539611816406 8453.453125 423.3582458496094 11576.626953125 423.3952941894531 32218.9296875 424.3425598144531 10319.77734375 434.3747863769531 35780.8125 451.4013366699219 78585.046875 452.38568115234375 10485.2587890625 469.41143798828125 99377.4296875 516.392822265625 8711.8076171875 555.3956298828125 13525.00390625 572.4208984375 2327008.5 572.4633178710938 267657.65625 573.4000244140625 43412.5703125 573.4229736328125 43606.17578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMX PEPMASS=598.453502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C31H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)35-25(20-19-24-34-31(32)33)29(40)36-26(30(41)42)22-23-28(38)39/h25-26H,2-24H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-/m0/s1 INCHIAUX=SBYHKUFCHBBREC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMX SCANS=3186 ADDUCT=[M+H]+ EXACTMASS=597.44653 FORMULA=C31H59N5O6 SPLASH=splash10-0002-6400090000-f81cf9a7480c301926a3 MS2_EXPLAINED_INTENSITY=0.5257 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.81055450439453 168644.515625 66.4950942993164 2579537.25 67.05431365966797 518967.0 68.04962921142578 225567.125 70.06517791748047 20350694.0 71.04922485351562 979889.6875 71.08560180664062 752158.6875 72.08082580566406 1423345.625 81.06988525390625 506582.0 83.08560180664062 207435.03125 84.04444122314453 8693946.0 85.02842712402344 338405.28125 85.07611083984375 422645.6875 85.10120391845703 700514.3125 86.47428894042969 136985.421875 88.07573699951172 418200.34375 90.45652770996094 145707.5625 95.0604476928711 1576833.875 95.0855484008789 574329.6875 97.07611846923828 1339445.75 98.06014251708984 694373.9375 99.04413604736328 154606.296875 100.24449157714844 148925.453125 102.05506134033203 4280286.5 109.101318359375 228972.28125 112.08707427978516 5864178.5 113.0711441040039 515431.34375 114.10271453857422 1301114.5 115.08674621582031 2924327.0 116.07076263427734 3349537.25 123.91706085205078 148534.46875 130.04998779296875 626829.1875 130.09771728515625 1934438.875 140.08193969726562 367919.78125 141.06578063964844 166971.46875 148.06057739257812 413704.71875 154.0612335205078 322338.25 158.09249877929688 2659295.25 161.4975128173828 138584.09375 170.6923065185547 193946.65625 170.98223876953125 150250.734375 171.32723999023438 160360.203125 171.5409698486328 140188.90625 172.0437469482422 169312.859375 175.11907958984375 4033271.75 177.1887664794922 179244.359375 177.19415283203125 136476.625 179.7471466064453 148782.640625 181.09722900390625 224881.484375 182.08131408691406 375079.5 184.5995635986328 175701.0 194.34979248046875 154960.09375 203.11094665527344 160783.75 206.09262084960938 149493.984375 210.07620239257812 190146.75 227.1022491455078 165313.890625 244.12966918945312 311458.53125 251.14195251464844 146695.265625 269.12451171875 244819.515625 270.10894775390625 247094.53125 277.17010498046875 151913.890625 287.1354064941406 854808.9375 312.32635498046875 851492.125 380.81988525390625 158457.953125 390.38482666015625 241259.15625 410.3636169433594 242059.0 422.22662353515625 157745.609375 427.0777893066406 161591.703125 451.4009094238281 804501.75 452.3861389160156 195774.1875 467.59552001953125 170543.234375 469.41180419921875 1868574.875 563.583984375 150372.96875 598.4539794921875 63157364.0 599.457275390625 424777.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMY PEPMASS=597.469682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H60N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(39)36-25(20-19-24-35-31(33)34)29(40)37-26(30(41)42)22-23-27(32)38/h25-26H,2-24H2,1H3,(H2,32,38)(H,36,39)(H,37,40)(H,41,42)(H4,33,34,35)/t25-,26-/m0/s1 INCHIAUX=APKUENJYLIJYOC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMY SCANS=3061 ADDUCT=[M+H]+ EXACTMASS=596.46252 FORMULA=C31H60N6O5 SPLASH=splash10-0002-6400090000-89b9abff0845db834b2d MS2_EXPLAINED_INTENSITY=0.5464 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.88380813598633 133678.125 64.8320083618164 131214.828125 65.8740005493164 136581.125 66.38573455810547 2608157.0 67.05433654785156 305428.25 67.60958862304688 126336.703125 68.04948425292969 339248.0625 68.76875305175781 162240.921875 69.06988525390625 272886.46875 69.47769165039062 135789.6875 70.06517028808594 20371382.0 71.04916381835938 892604.8125 71.0855484008789 852648.8125 71.4757080078125 160989.140625 72.0808334350586 1904850.125 74.02362060546875 209416.328125 78.33512115478516 127261.7734375 79.27896881103516 123752.390625 80.58518981933594 141698.390625 81.06990814208984 562830.375 82.5731201171875 169723.3125 83.0604248046875 1057637.625 83.08563995361328 242668.0 84.04443359375 7396387.0 84.08078002929688 398818.71875 85.0760726928711 677214.5 85.10115814208984 472955.34375 85.52296447753906 163924.1875 88.07576751708984 311658.625 95.06044006347656 2383518.0 95.08563232421875 481809.9375 97.07611083984375 2526684.5 97.10125732421875 212776.03125 98.06008911132812 888164.625 99.90941619873047 132278.890625 100.07567596435547 169122.796875 101.07105255126953 1133684.25 102.05518341064453 333095.46875 102.13829040527344 138884.59375 109.10143280029297 254391.5 109.5986557006836 129853.484375 112.08705139160156 6477308.0 113.07109069824219 463508.28125 113.88253784179688 139293.40625 114.10271453857422 1890026.125 115.08673095703125 3337272.75 116.07079315185547 2663041.5 116.18804168701172 149235.328125 123.1170883178711 155283.46875 130.05001831054688 4812979.5 130.09765625 1959483.75 130.11573791503906 133865.109375 136.3744659423828 129332.4453125 137.7480926513672 129331.1484375 139.3535614013672 137760.21875 140.0819854736328 580199.5 141.06605529785156 154149.03125 147.07655334472656 1870580.125 154.06146240234375 144096.3125 156.80902099609375 138605.8125 157.1085662841797 401416.75 158.09254455566406 2831748.5 175.1190643310547 2280693.25 181.09719848632812 152388.921875 187.9508056640625 153413.109375 199.13189697265625 155054.34375 212.5301513671875 168439.703125 213.41929626464844 132374.84375 216.330078125 149111.65625 224.10330200195312 219068.671875 226.11868286132812 184868.46875 227.10260009765625 213321.734375 227.3869171142578 147083.328125 241.1304473876953 281999.75 243.145263671875 150332.984375 252.09791564941406 474894.875 252.34994506835938 140925.53125 269.1245422363281 177642.578125 286.15142822265625 776132.1875 299.1954345703125 165347.234375 312.326416015625 1407110.25 351.4697265625 156241.609375 390.3850402832031 161310.453125 406.3798522949219 484749.9375 410.3635559082031 725971.1875 423.358642578125 195324.703125 451.4005126953125 1617035.25 452.3849182128906 300784.40625 469.4114990234375 2998039.5 477.9963684082031 165287.125 529.8087158203125 158781.9375 552.4480590820312 180618.484375 559.2787475585938 200434.78125 580.4440307617188 461999.53125 597.4066772460938 485599.5625 597.4169921875 224865.4375 597.469970703125 63921596.0 598.472900390625 315223.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWMZ PEPMASS=526.432495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWMZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWMZ SCANS=3268 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7400090000-d4a5967da892e8706718 MS2_EXPLAINED_INTENSITY=0.5759 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 826006.4375 58.4926872253418 916921.6875 60.055660247802734 384145.21875 67.05426788330078 242411.84375 68.04949951171875 240167.640625 69.06991577148438 148649.046875 70.0651626586914 9893360.0 70.61483764648438 64065.703125 71.04917907714844 686073.0 71.0855712890625 721054.875 72.08082580566406 962053.25 75.15462493896484 51638.7734375 76.03932189941406 176668.734375 79.86370849609375 56260.53515625 81.0699234008789 172769.953125 83.0855484008789 72735.1796875 84.08078002929688 153170.625 84.59882354736328 51367.1953125 85.03968048095703 110333.0234375 85.07606506347656 238722.140625 85.10118103027344 196304.78125 88.07572174072266 262972.09375 92.54033660888672 55086.796875 95.06043243408203 1140972.625 95.08560943603516 318680.5625 96.0444107055664 66675.6015625 97.07426452636719 89075.6328125 97.07608795166016 923595.375 97.10118865966797 64492.953125 98.05999755859375 322966.375 100.0756607055664 73048.8984375 109.07611083984375 131510.34375 109.1012954711914 116345.2578125 110.06017303466797 380853.3125 112.08704376220703 3661601.75 113.07099914550781 303572.15625 114.10272216796875 629513.1875 115.08675384521484 1455766.25 115.25476837158203 64776.0078125 116.07073974609375 184825.65625 123.11701965332031 69716.8359375 124.32258605957031 58181.046875 125.8052749633789 52559.87890625 127.08673858642578 135297.3125 129.1024627685547 109971.875 130.0977020263672 619372.5625 140.08200073242188 63235.6484375 141.06642150878906 52438.89453125 152.08187866210938 101235.0234375 153.60231018066406 61943.9609375 155.0816650390625 74620.75 156.06568908691406 645885.75 157.10888671875 64357.30078125 158.09249877929688 506058.09375 169.10845947265625 124697.75 169.7611083984375 48147.125 172.1080780029297 607711.9375 173.09214782714844 693821.4375 175.11891174316406 195324.09375 198.08763122558594 254370.703125 199.6536407470703 51998.65625 215.1140594482422 739522.5 232.1404266357422 67222.8515625 273.20361328125 52750.09375 312.3261413574219 902538.5625 331.03070068359375 54769.55078125 342.2574157714844 58536.8671875 370.574462890625 55548.546875 371.42401123046875 61544.56640625 406.37969970703125 140132.90625 409.3792724609375 107884.859375 410.36322021484375 127924.0 422.9677429199219 56018.2578125 434.3746643066406 169051.46875 451.40130615234375 437069.71875 467.3848571777344 100538.71875 469.41143798828125 328012.21875 472.0429992675781 55990.56640625 491.3946533203125 94372.984375 504.3294982910156 55902.98828125 509.40606689453125 88347.9296875 520.3718872070312 59115.8671875 526.432861328125 21931362.0 527.4365844726562 372575.28125 557.238037109375 63632.32421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN0 PEPMASS=526.43276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN0 SCANS=2431 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7300090000-0231587b4fbe318d2a7e MS2_EXPLAINED_INTENSITY=0.5725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991195678711 136853.3125 58.492679595947266 224281.171875 60.05567169189453 219610.921875 67.05426025390625 38610.68359375 67.88805389404297 12226.76171875 68.04954528808594 24311.767578125 69.0699691772461 50781.703125 69.3796157836914 12320.44140625 70.06515502929688 2281675.5 71.04916381835938 141894.984375 71.08556365966797 98382.765625 71.28451538085938 12911.2451171875 72.08082580566406 219163.234375 74.16255187988281 12145.40234375 75.84017944335938 11245.92578125 81.06990814208984 41738.8046875 83.08564758300781 20268.587890625 85.07603454589844 47885.50390625 85.10118865966797 54717.9296875 85.4659423828125 14521.443359375 86.0964584350586 821162.9375 88.0757064819336 44216.48046875 88.6651382446289 12586.2626953125 90.37049102783203 16985.6875 95.06044006347656 182389.859375 95.08556365966797 78385.3984375 97.07609558105469 143790.890625 98.06008911132812 74022.0 109.10120391845703 22148.072265625 110.06013488769531 18629.849609375 112.08704376220703 667286.6875 113.07097625732422 43553.58203125 114.1026840209961 154845.265625 115.08672332763672 299029.75 116.07073211669922 312656.0625 119.15986633300781 13232.7998046875 120.42195892333984 16793.701171875 130.09762573242188 151307.359375 140.0818328857422 22017.4765625 141.06600952148438 18115.330078125 146.3912353515625 12255.9912109375 156.11329650878906 29885.607421875 157.10841369628906 18675.9765625 158.09251403808594 327692.21875 166.12303161621094 15538.1884765625 175.11903381347656 347988.90625 183.8623504638672 15665.376953125 192.60780334472656 12878.9013671875 225.7899627685547 13318.3330078125 235.75311279296875 12659.94921875 239.6311492919922 12101.90625 254.15045166015625 13886.314453125 254.40728759765625 13230.369140625 256.2636413574219 146653.28125 271.1767272949219 78539.2265625 303.1318054199219 14636.0498046875 305.0965881347656 12400.3955078125 312.977783203125 13048.4443359375 347.32366943359375 12679.9384765625 350.31622314453125 21335.908203125 353.3161926269531 14507.111328125 354.30047607421875 108027.140625 378.3117980957031 56224.1875 395.33807373046875 106404.0390625 396.3209533691406 24907.419921875 413.3488464355469 563686.75 465.4195556640625 14086.4912109375 509.40435791015625 18150.59765625 526.382080078125 33116.7890625 526.3919067382812 28920.505859375 526.4328002929688 5648720.5 527.4363403320312 78760.1484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN1 PEPMASS=526.432689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN1 SCANS=3467 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-6500090000-e1760ca3635ea1d528c5 MS2_EXPLAINED_INTENSITY=0.5344 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.80141830444336 19360.26171875 55.95486831665039 21134.75390625 57.0699348449707 331978.3125 58.492679595947266 382526.1875 60.05567932128906 495416.40625 67.05431365966797 130193.765625 68.04951477050781 23624.783203125 69.06993865966797 96186.828125 70.06336975097656 25012.98828125 70.06363677978516 42618.0078125 70.06517028808594 3178264.5 70.69314575195312 18583.83203125 71.04916381835938 123953.5234375 71.08555603027344 322639.875 71.16704559326172 19809.3359375 71.34174346923828 24682.1171875 72.05567932128906 40591.89453125 72.0808334350586 184506.921875 72.1828384399414 23720.072265625 73.29193878173828 21381.337890625 75.05533599853516 51999.58984375 80.71806335449219 21563.166015625 80.79104614257812 22405.3984375 81.06989288330078 169700.6875 83.08556365966797 63250.71875 83.45563507080078 19349.109375 84.0808334350586 632733.0 85.07611846923828 24403.173828125 85.10124206542969 152488.578125 85.4365234375 20677.509765625 88.07575225830078 68907.5703125 90.3174819946289 23358.806640625 95.0604248046875 143391.859375 95.0855941772461 216814.921875 96.54846954345703 23205.68359375 96.7425537109375 22304.36328125 97.07611846923828 75553.8359375 97.10130310058594 56764.3515625 98.06008911132812 35453.59765625 100.05065155029297 380389.96875 103.41427612304688 19499.5078125 104.28876495361328 18771.525390625 109.10135650634766 113099.2109375 111.1168212890625 19975.330078125 112.08700561523438 585084.25 113.07113647460938 53133.22265625 114.10269165039062 87990.6328125 114.44718933105469 21852.0859375 115.08675384521484 407793.90625 116.07077026367188 983615.625 118.1595230102539 20616.541015625 124.08714294433594 42572.23828125 125.56379699707031 22461.216796875 126.79182434082031 22502.986328125 127.08670043945312 85136.7265625 129.10244750976562 169741.109375 130.09764099121094 231381.421875 131.9879913330078 21019.017578125 135.9553985595703 21559.7734375 139.9986572265625 20277.240234375 140.08197021484375 23736.958984375 141.06610107421875 33387.20703125 143.08163452148438 31515.828125 144.10194396972656 164699.0 152.08197021484375 43004.73046875 155.08155822753906 49215.515625 157.1085662841797 30063.041015625 158.09251403808594 841885.375 159.0767059326172 23521.845703125 161.12867736816406 164979.765625 161.92152404785156 19770.70703125 170.0929412841797 21937.943359375 172.1081085205078 55450.59375 173.09222412109375 265822.4375 175.1190643310547 739681.5625 180.49742126464844 23850.91015625 182.55210876464844 19373.541015625 186.4194793701172 23265.92578125 197.10330200195312 40857.88671875 198.08761596679688 93023.1796875 215.1139678955078 47713.38671875 226.58035278320312 20035.68359375 227.3861846923828 37317.99609375 253.18350219726562 22025.794921875 263.0317687988281 22371.03125 284.2359619140625 21774.232421875 285.9985656738281 19588.806640625 352.3214111328125 40612.98828125 387.0673828125 24928.4453125 448.38970947265625 23773.953125 454.2840881347656 21606.212890625 463.2036437988281 21522.673828125 472.29412841796875 26404.2265625 506.6056823730469 23839.26953125 508.4227294921875 55948.85546875 509.40765380859375 25895.3125 526.4330444335938 9422621.0 526.4571533203125 476032.84375 527.4354858398438 162545.703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN2 PEPMASS=606.469955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN2 SCANS=2706 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0a4i-6800209000-6f600bfd0fafcd7a8103 MS2_EXPLAINED_INTENSITY=0.6502 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.01220703125 193518.53125 67.03636169433594 197688.0 67.05432891845703 524242.375 67.38578796386719 2239791.0 68.0495834350586 343719.6875 69.02864074707031 139080.296875 69.06993103027344 221672.40625 70.0633544921875 187531.78125 70.065185546875 19814352.0 71.04924011230469 1058244.25 71.08560180664062 776975.1875 72.08084869384766 3017888.0 81.04480743408203 213802.25 81.06995391845703 468055.15625 81.32707214355469 157202.53125 82.0526123046875 238795.484375 82.06521606445312 319600.15625 83.06045532226562 1833746.875 83.08554077148438 179379.515625 85.0760726928711 503892.3125 85.10123443603516 454443.0625 86.57915496826172 141080.34375 88.07583618164062 311765.46875 93.04473114013672 1099338.875 93.84858703613281 147791.515625 95.06048583984375 3023089.0 95.08558654785156 504723.96875 96.04450225830078 150074.03125 97.07612609863281 1932369.0 97.07793426513672 255974.078125 98.06014251708984 327127.46875 99.73260498046875 151654.96875 100.96260833740234 154212.3125 101.30936431884766 146035.421875 109.10126495361328 407906.90625 110.07142639160156 20352784.0 111.05549621582031 197189.25 112.08707427978516 6857669.0 113.07105255126953 422645.96875 114.10272979736328 2690155.5 115.08677673339844 3429252.5 116.07080078125 3219359.25 121.90563201904297 173729.125 130.09767150878906 2241299.0 140.08193969726562 684166.9375 141.06600952148438 222512.515625 156.07691955566406 5925349.5 157.10873413085938 305244.90625 158.09254455566406 4946892.0 175.119140625 2644378.5 217.1087646484375 431932.1875 249.1461639404297 313206.0625 312.3265686035156 670621.1875 390.3853454589844 189171.6875 409.3799133300781 458260.40625 410.3631896972656 1417018.25 414.2408752441406 155646.078125 442.0736083984375 189107.203125 451.40069580078125 2720847.75 452.3853454589844 761682.5 469.41156005859375 10140201.0 494.1609802246094 158628.28125 571.43505859375 316299.78125 588.4591674804688 517800.625 589.4442138671875 828883.25 606.4073486328125 223076.609375 606.470458984375 54704432.0 607.4735717773438 396869.71875 613.6571044921875 167451.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN3 PEPMASS=606.469962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN3 SCANS=2831 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0bt9-4900008000-f3becd08a4c844a984a3 MS2_EXPLAINED_INTENSITY=0.5797 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.14764404296875 70288.8671875 67.38581085205078 1417779.0 68.04951477050781 102933.6796875 68.47377014160156 78161.109375 68.87023162841797 72933.109375 69.98661804199219 68006.6484375 70.06519317626953 5840808.0 70.12818145751953 85757.8515625 71.04924011230469 213843.71875 71.08560180664062 116036.84375 71.23161315917969 78713.6484375 71.63336181640625 70036.5 72.08085632324219 585002.25 72.55101013183594 69030.09375 72.98453521728516 79481.71875 73.22503662109375 77441.6796875 80.38987731933594 80892.59375 81.0448226928711 213675.34375 82.05268859863281 142675.5 83.06044006347656 2649005.0 84.49473571777344 77812.6953125 85.07605743408203 88632.0859375 85.10130310058594 81247.8359375 92.84058380126953 76806.125 93.04480743408203 2425265.25 95.06047821044922 1356842.25 95.0857162475586 93709.9140625 97.07611846923828 344752.9375 102.20746612548828 76378.703125 110.07141876220703 24057944.0 110.22393798828125 71019.0859375 111.05550384521484 169391.734375 112.08709716796875 1223938.375 113.07113647460938 274988.09375 114.10269927978516 580383.5 115.08675384521484 459186.96875 116.07080841064453 1631078.625 121.03977966308594 113783.5 122.07138061523438 119124.9609375 122.5851821899414 93982.7578125 123.05557250976562 119715.359375 130.09765625 743339.1875 138.06654357910156 131420.625 140.0821075439453 139083.546875 151.39256286621094 73952.5703125 152.0933074951172 101084.9296875 155.09286499023438 287559.46875 156.07691955566406 781181.875 157.10862731933594 216462.421875 158.0925750732422 1380908.125 175.11422729492188 145698.890625 175.11915588378906 3605226.0 180.08810424804688 210107.21875 185.103759765625 72262.5625 188.6090087890625 86212.15625 206.62338256835938 75526.5859375 210.77772521972656 88380.5703125 221.96664428710938 74800.9453125 228.23336791992188 78700.125 234.13514709472656 171739.265625 242.25897216796875 69584.515625 250.13064575195312 73929.5234375 253.96897888183594 77576.4453125 278.12518310546875 165606.265625 295.1517639160156 134867.4375 362.4942321777344 78079.8046875 388.3709716796875 81271.1171875 404.364013671875 186551.078125 432.3588562011719 131175.703125 451.4006652832031 111806.859375 455.0726013183594 75644.2265625 469.4117736816406 745558.5625 559.2560424804688 79307.1640625 588.4605712890625 346053.34375 589.4445190429688 585193.9375 606.4071655273438 163357.1875 606.4705200195312 34526260.0 607.4735717773438 687856.3125 625.6155395507812 89492.9453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN4 PEPMASS=582.49504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(38)36-27(23-22-25-35-32(33)34)30(39)37-29(31(40)41)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)(H4,33,34,35)/t26-,27-,29-/m0/s1 INCHIAUX=CXAMZVWZAUUXAV-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN4 SCANS=4026 ADDUCT=[M+H]+ EXACTMASS=581.48801 FORMULA=C32H63N5O4 SPLASH=splash10-001i-6300090000-4dce8454d3440b184524 MS2_EXPLAINED_INTENSITY=0.531 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.98012161254883 217794.453125 64.72190856933594 4802161.5 65.5789566040039 281171.8125 67.05426025390625 881220.625 68.04960632324219 329545.90625 69.06999969482422 1788457.75 70.06365203857422 321004.71875 70.065185546875 33403232.0 70.0672836303711 399390.21875 70.06765747070312 212127.484375 71.04924774169922 1740887.0 71.08561706542969 1530945.25 72.08086395263672 3214365.5 74.0237045288086 286347.8125 78.53544616699219 248650.84375 81.0699691772461 904488.125 85.07611846923828 931201.5 85.10120391845703 1337764.75 86.09649658203125 29453980.0 89.95811462402344 274414.3125 93.421630859375 257319.203125 95.06047058105469 2212113.75 95.08570861816406 1390013.25 97.07611083984375 1503974.75 98.0601806640625 951240.9375 109.10137939453125 455680.0625 112.08708953857422 10874204.0 113.07109069824219 712331.9375 113.62574768066406 241915.4375 114.10274505615234 3141548.75 115.08677673339844 3837871.0 116.07079315185547 5848201.0 121.503173828125 233117.421875 123.1172866821289 326781.09375 129.36732482910156 261264.28125 130.09767150878906 3372791.5 132.10211181640625 421369.90625 133.09739685058594 318618.1875 137.01681518554688 238720.78125 138.86856079101562 213244.40625 156.11328125 894260.4375 157.1085968017578 510050.84375 158.09254455566406 6503857.5 164.0327911376953 245534.015625 175.11912536621094 9699908.0 177.00523376464844 287978.40625 177.56704711914062 233301.9375 182.57015991210938 295214.28125 183.1493377685547 666199.25 183.2984161376953 236836.296875 184.783447265625 277566.28125 191.89974975585938 282352.375 197.22300720214844 227046.0 212.12841796875 359782.4375 216.28021240234375 259917.15625 228.1705322265625 522765.34375 229.15528869628906 267902.75 234.12205505371094 258877.78125 271.1767883300781 810784.4375 288.2037048339844 273916.0 312.3265380859375 2104332.0 321.5191650390625 295630.6875 335.592529296875 267291.53125 353.1630554199219 266860.1875 355.6995544433594 247859.15625 358.7680969238281 217159.8125 407.3996276855469 334657.71875 409.3789367675781 570795.625 410.3630065917969 1337167.0 437.3507995605469 262244.25 451.40185546875 1147108.5 452.38507080078125 897146.625 469.41156005859375 7445532.5 491.2596740722656 255349.046875 549.4046630859375 257533.921875 549.5516967773438 258107.015625 560.7275390625 318851.21875 582.49560546875 117915096.0 583.4984741210938 561443.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN5 PEPMASS=597.506158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN5 SCANS=2591 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-0002-6400290000-c4f0b5f91951f1ddecbd MS2_EXPLAINED_INTENSITY=0.5842 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.02971649169922 108209.8984375 66.38978576660156 1914623.375 67.05429077148438 316667.125 68.04954528808594 430997.90625 68.17899322509766 96998.5390625 69.06991577148438 190044.8125 69.38565063476562 92503.9609375 69.43072509765625 97332.1171875 70.065185546875 16669161.0 71.04920196533203 750272.0 71.08557891845703 647173.3125 72.0808334350586 1588519.875 74.93876647949219 97430.71875 79.403076171875 104249.046875 81.0699234008789 257861.75 83.08557891845703 256469.65625 84.07913970947266 176572.0625 84.08084106445312 8715800.0 84.08319091796875 158743.71875 85.07609558105469 505517.96875 85.10124206542969 378176.59375 88.07575225830078 416144.6875 94.66605377197266 95685.3828125 95.06047058105469 1020433.5 95.08558654785156 452173.375 97.07611083984375 1100939.125 97.10128021240234 130251.90625 98.06015014648438 573115.125 98.589599609375 108838.8203125 99.06563568115234 104685.625 100.0760269165039 98876.578125 109.1012191772461 132952.53125 110.38770294189453 113810.765625 112.08708190917969 5694242.0 113.07109832763672 504716.125 114.1027603149414 1352559.375 115.08418273925781 122087.671875 115.0867691040039 3101927.5 115.59960174560547 108195.4375 116.07075500488281 2277115.0 118.0794448852539 94776.578125 129.1024627685547 732093.125 130.08644104003906 2347967.5 130.09764099121094 1047540.25 131.14276123046875 99992.2734375 135.00274658203125 100693.4375 135.14993286132812 105216.390625 140.08203125 381285.1875 141.06613159179688 177735.890625 147.1129608154297 730807.5 153.057861328125 100775.671875 157.1085205078125 470686.71875 158.09254455566406 3187300.0 158.6905517578125 101742.8515625 172.97032165527344 110283.8203125 175.11912536621094 2048047.125 183.05596923828125 100684.375 191.1180419921875 314792.875 208.14463806152344 129384.3828125 231.27227783203125 117847.171875 257.1028747558594 97056.390625 286.1875 266714.84375 312.3267517089844 850406.5 330.1680603027344 119155.3515625 366.3740539550781 159199.09375 390.3855285644531 187765.765625 409.3791198730469 258062.984375 410.36322021484375 1038294.0625 451.4009704589844 909146.6875 452.38494873046875 601749.0 469.4115295410156 8341016.0 469.43389892578125 218028.203125 500.5732727050781 101856.359375 502.28662109375 106978.6171875 514.10400390625 106749.734375 531.2185668945312 98706.7890625 579.4956665039062 389054.53125 580.4793701171875 562783.5 597.506591796875 47660260.0 598.5109252929688 613553.125 601.9140625 104150.5703125 608.2860717773438 122732.2109375 611.7486572265625 131292.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN6 PEPMASS=597.506065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN6 SCANS=2667 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-000t-7500090000-dea62c54b266b94b3c5b MS2_EXPLAINED_INTENSITY=0.5632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.3897933959961 2350677.5 66.78018951416016 120862.4609375 66.92892456054688 131149.34375 67.05429077148438 572161.75 68.04956817626953 148836.84375 70.06517028808594 11486660.0 71.04926300048828 296827.96875 71.08560180664062 321263.59375 71.435546875 127169.4765625 71.48979187011719 115019.078125 72.08085632324219 925799.4375 76.80828857421875 119034.921875 81.0699234008789 203501.34375 82.06515502929688 272528.53125 82.19186401367188 131572.59375 82.2276840209961 116529.6953125 83.08557891845703 135021.328125 84.080810546875 30569608.0 84.08354949951172 302090.5625 84.0840835571289 147270.078125 85.06484985351562 331063.34375 85.07620239257812 166575.0 85.23748779296875 111058.5 88.78510284423828 115770.6953125 92.53633117675781 118336.25 95.06046295166016 460214.75 95.08558654785156 314215.59375 96.08097076416016 144633.828125 96.72634887695312 118462.2734375 97.07613372802734 783005.3125 98.06013488769531 327230.5 99.09183502197266 191138.859375 101.107421875 587301.625 102.09141540527344 143748.96875 108.12100982666016 127220.375 109.10136413574219 115752.1796875 111.09178924560547 479468.4375 112.0757827758789 530814.375 112.08704376220703 2021818.75 113.07110595703125 297146.53125 114.10272216796875 962879.5625 115.08670806884766 1004450.625 116.07074737548828 3801154.0 125.91378021240234 128121.8046875 129.10238647460938 10225725.0 130.08639526367188 413533.5 130.09762573242188 1880924.625 131.46035766601562 136067.171875 133.09730529785156 212702.625 140.0819549560547 176002.140625 141.9779510498047 115678.15625 142.86447143554688 128401.796875 145.7976837158203 139553.90625 147.1128387451172 215713.796875 148.92726135253906 131155.875 150.27784729003906 117658.734375 151.25054931640625 120174.453125 152.9891357421875 120064.03125 153.44313049316406 133208.34375 154.09771728515625 333112.03125 157.10848999023438 252146.109375 158.09255981445312 2184896.5 175.1190643310547 6925436.0 185.1033477783203 135828.171875 191.1179962158203 160819.6875 204.2197723388672 118550.6328125 206.1290740966797 212016.765625 224.13926696777344 199105.796875 252.13478088378906 317446.375 259.4265441894531 133432.03125 269.1611633300781 155940.4375 270.4087219238281 116737.6015625 286.187744140625 268421.4375 289.34918212890625 138177.90625 312.32623291015625 250958.25 346.4763488769531 135764.828125 363.4389343261719 116026.40625 466.0050048828125 125650.6953125 469.4111633300781 1242436.75 561.4845581054688 150448.125 579.4962768554688 263095.34375 580.47900390625 606214.625 597.5064086914062 58863668.0 598.5107421875 262795.65625 629.9489135742188 118392.515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN7 PEPMASS=616.479255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN7 SCANS=4003 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-00xr-3900007000-549f12d56f8dc396740c MS2_EXPLAINED_INTENSITY=0.5864 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 293816.1875 68.49796295166016 2275871.75 68.55149841308594 124336.7734375 69.81438446044922 122806.03125 70.065185546875 13190511.0 71.0491943359375 473067.6875 71.08566284179688 647338.5 72.08081817626953 1311042.75 76.25099182128906 122022.921875 79.29042053222656 113469.0234375 81.06993103027344 492572.6875 82.64152526855469 126567.859375 85.10120391845703 370025.6875 91.0542984008789 613180.0 91.57164764404297 116167.15625 93.06985473632812 888012.8125 94.65992736816406 115637.0703125 95.0491943359375 274518.0 95.0604476928711 322531.71875 95.08557891845703 729765.6875 97.0761489868164 617055.25 97.10125732421875 287525.40625 98.06006622314453 237483.9375 99.04415893554688 131933.859375 103.05433654785156 3314130.75 109.10135650634766 193210.046875 112.08709716796875 2024190.625 113.07109069824219 158826.125 114.10270690917969 1087026.875 115.08671569824219 1146152.875 116.07078552246094 3060382.5 118.06524658203125 191023.859375 120.08092498779297 44730548.0 120.08589935302734 166476.359375 120.08645629882812 141439.015625 121.08439636230469 284011.21875 130.09762573242188 1438711.0 133.09730529785156 221659.015625 146.94581604003906 116686.4140625 147.44151306152344 128840.1953125 157.10865783691406 185029.46875 158.092529296875 2071477.625 165.10260009765625 138773.15625 175.11907958984375 5248651.5 190.09768676757812 798958.8125 221.640380859375 157370.15625 228.34617614746094 117189.734375 245.1290283203125 147910.1875 287.15057373046875 129110.4453125 292.0538635253906 144150.515625 305.160888671875 202981.453125 312.14398193359375 114898.765625 312.3263854980469 221478.78125 357.4656066894531 138224.96875 392.5396728515625 135272.453125 414.3741149902344 143759.359375 442.3681335449219 215227.609375 469.41070556640625 203029.171875 575.7365112304688 164089.328125 598.4697875976562 445210.59375 602.8901977539062 127476.625 616.4132690429688 322379.09375 616.4799194335938 56566696.0 616.5462036132812 328079.4375 617.4100341796875 131584.0625 617.48291015625 1010257.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN8 PEPMASS=616.479248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN8 SCANS=3951 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-014i-5400109000-560f3b71485d279ea94d MS2_EXPLAINED_INTENSITY=0.559 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05426788330078 416312.65625 68.04954528808594 427614.21875 68.49795532226562 2851476.0 70.06517028808594 26551850.0 71.04917907714844 1993593.125 71.08557891845703 1331280.625 72.08084869384766 2263219.25 73.24603271484375 163421.234375 81.06987762451172 728949.6875 83.08564758300781 342566.53125 85.0760269165039 735439.5625 85.10122680664062 568875.125 88.07572174072266 384461.625 89.0597915649414 556906.1875 91.05423736572266 712403.875 95.06045532226562 3227835.75 95.08557891845703 767394.625 97.07609558105469 1686174.5 97.47945404052734 182570.78125 98.06002044677734 799488.5 103.05438232421875 313239.0625 109.10133361816406 416231.34375 109.63507843017578 168645.78125 112.0870590209961 10027165.0 113.07109832763672 834640.75 113.72483825683594 193593.265625 114.10274505615234 1811295.75 115.08673095703125 3926724.25 116.07077026367188 2962141.0 118.0654525756836 208169.421875 120.0809326171875 6713973.5 123.11698150634766 198612.71875 130.09764099121094 1773681.0 131.04930114746094 292226.875 140.08201599121094 278959.5625 157.1085968017578 251883.640625 158.09251403808594 4105153.0 158.09671020507812 181335.984375 161.3078155517578 158677.5 162.3000030517578 166944.765625 166.08642578125 947730.875 171.47691345214844 169261.625 175.1190643310547 2738190.75 200.10755920410156 240553.578125 217.13385009765625 218645.53125 242.12901306152344 255548.296875 259.1557922363281 296557.75 262.1553955078125 543911.375 263.13897705078125 244150.765625 288.1347351074219 200199.453125 302.133056640625 182876.671875 303.16534423828125 164325.421875 305.16094970703125 1034394.5 312.32635498046875 2291725.0 406.3796081542969 409590.8125 409.3790283203125 437041.09375 410.3628845214844 1032529.0625 434.3738708496094 655142.8125 451.40069580078125 1861842.25 452.3855285644531 517902.9375 469.4115295410156 5792975.0 599.4525146484375 393636.5625 614.1910400390625 171160.203125 616.4135131835938 473212.53125 616.4797973632812 71037688.0 616.5458984375 502691.46875 617.4848022460938 780917.25 619.901123046875 183503.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWN9 PEPMASS=566.463934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(37)35-26(21-19-24-34-31(32)33)29(38)36-25-20-22-27(36)30(39)40/h26-27H,2-25H2,1H3,(H,35,37)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YQEPWPFUTBAELW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWN9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWN9 SCANS=3701 ADDUCT=[M+H]+ EXACTMASS=565.45671 FORMULA=C31H59N5O4 SPLASH=splash10-01b9-8100090000-a1fca2a9047176e3482d MS2_EXPLAINED_INTENSITY=0.4923 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567932128906 1184761.5 61.721771240234375 237025.953125 61.92286682128906 241633.15625 62.13023376464844 198354.3125 62.940650939941406 3861299.5 66.36099243164062 219423.46875 67.0543212890625 356472.96875 68.04959106445312 552743.625 68.70695495605469 306600.0 70.06246185302734 277402.3125 70.06517791748047 77334520.0 70.06751251220703 486015.09375 71.04920196533203 321183.59375 71.08557891845703 399009.53125 72.08087158203125 371595.0 73.75132751464844 216588.28125 78.00128173828125 234749.296875 79.045166015625 218464.8125 79.99674224853516 272209.15625 81.0699234008789 387732.6875 84.82962036132812 218530.84375 90.20088195800781 212180.375 95.08566284179688 548312.375 97.076171875 333728.3125 98.06005096435547 294852.0 99.09176635742188 389177.28125 112.08706665039062 1991745.375 113.07130432128906 315314.65625 114.10282135009766 1085133.25 115.08677673339844 960922.625 116.07069396972656 1126290.875 119.66697692871094 240642.140625 124.7585678100586 221021.71875 130.09771728515625 718052.875 133.90672302246094 229291.453125 136.41897583007812 251948.75 137.91908264160156 262524.03125 140.0819549560547 1404239.0 158.0925750732422 1907206.5 175.1190948486328 4662154.5 195.11279296875 277838.375 229.22073364257812 256665.078125 238.1373748779297 246900.84375 255.1453094482422 756842.8125 304.5628662109375 252840.09375 362.64544677734375 272166.875 364.3570861816406 422312.1875 391.3681335449219 474917.78125 392.3525390625 542456.1875 484.3589172363281 244730.328125 530.2762451171875 253360.984375 548.453857421875 277432.96875 549.4378051757812 556491.625 557.5177001953125 234330.90625 566.46435546875 93772496.0 566.5223388671875 346200.25 567.4671020507812 324158.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNA PEPMASS=556.44397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNA SCANS=3109 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-053r-9500050000-cc66aefc28d51cfb141d MS2_EXPLAINED_INTENSITY=0.6994 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.60228729248047 35801.82421875 60.032623291015625 47781.22265625 60.5333251953125 33433.67578125 61.518272399902344 32939.67578125 61.825992584228516 447488.375 61.827205657958984 65245.44921875 63.057701110839844 32962.75 65.49866485595703 35386.48046875 67.05430603027344 216094.671875 69.06988525390625 100504.03125 70.02879333496094 224613.40625 70.06517791748047 845947.875 71.04925537109375 85303.0625 71.0855712890625 256281.09375 72.08085632324219 44430.10546875 73.8625259399414 36633.015625 81.06993865966797 162498.8125 82.06515502929688 45818.59765625 83.08556365966797 87082.21875 84.0774917602539 38961.90625 84.080810546875 10645703.0 85.06484985351562 56715.2734375 85.08423614501953 70090.4296875 85.10123443603516 96393.5625 86.31022644042969 34931.06640625 87.05525970458984 67062.5859375 88.03936004638672 2561260.0 88.04119110107422 69744.984375 95.06038665771484 63013.88671875 95.0855712890625 193620.59375 97.58380126953125 32971.53515625 99.92774963378906 36958.52734375 100.32503509521484 41653.12109375 101.10743713378906 126285.1484375 105.79883575439453 34956.6484375 106.07613372802734 37616.140625 110.06023406982422 42246.61328125 111.09175109863281 188734.0625 112.07563018798828 84218.1015625 112.08708953857422 218023.4375 115.08673858642578 88301.015625 115.14358520507812 38823.37890625 116.07074737548828 99897.625 122.60034942626953 34829.87890625 129.10238647460938 2374600.5 129.10687255859375 45069.7734375 130.08641052246094 3167028.5 130.09754943847656 73652.5546875 139.08676147460938 176131.1875 147.11293029785156 3367959.0 156.11338806152344 34234.234375 157.0970916748047 112957.9296875 158.09246826171875 113644.0859375 172.2433624267578 37324.05078125 173.7436065673828 33619.95703125 175.87139892578125 39900.53515625 182.43453979492188 34800.0703125 184.10821533203125 81441.9765625 185.09173583984375 35057.1484375 202.79063415527344 37539.7578125 209.0920867919922 176809.9375 222.79359436035156 37963.33984375 223.0442657470703 38067.85546875 226.11898803710938 187786.9375 227.10284423828125 86830.234375 227.39132690429688 33720.296875 238.84814453125 36304.91796875 244.12904357910156 109547.2734375 262.13983154296875 407206.0 312.3258972167969 65367.9921875 378.372802734375 123509.984375 379.908447265625 34624.234375 390.24755859375 41916.703125 401.7586975097656 33760.07421875 404.14324951171875 39768.296875 404.1629943847656 41161.55078125 409.6504821777344 35903.81640625 410.32623291015625 70828.078125 410.3438415527344 40860.578125 423.394775390625 58655.97265625 441.4043273925781 79592.65625 441.9049072265625 35249.75390625 448.13287353515625 41212.64453125 469.4100036621094 138359.171875 496.4106140136719 34038.2734375 538.4209594726562 336603.59375 556.43115234375 9747727.0 556.4872436523438 80611.2421875 557.4340209960938 120620.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNB PEPMASS=556.443237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNB SCANS=3332 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0a4i-6500090000-92cfb57aca9782a5e4b5 MS2_EXPLAINED_INTENSITY=0.5555 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04445266723633 2852431.25 60.05569076538086 907532.5 61.82722854614258 1051710.875 67.05426788330078 259525.375 69.06995391845703 162276.0625 69.75176239013672 58182.3359375 70.02885437011719 134312.03125 70.065185546875 6726904.0 71.04920196533203 360467.375 71.08560180664062 532784.3125 71.1834716796875 68833.3828125 72.0808334350586 381248.53125 72.89972686767578 64648.19140625 74.93450164794922 61212.82421875 75.07231903076172 68934.4765625 81.06993865966797 236893.390625 83.0855712890625 80619.125 84.04449462890625 632880.0 84.07913970947266 62130.4140625 84.08082580566406 3269511.0 85.10125732421875 215548.34375 87.05537414550781 83698.3203125 88.03936767578125 332774.59375 88.07571411132812 119333.328125 89.18644714355469 58805.27734375 90.6837387084961 59922.54296875 95.0604476928711 237681.84375 95.08554077148438 364310.625 97.07614135742188 254519.125 97.1012954711914 91737.96875 98.06356048583984 59972.46484375 100.05066680908203 198887.140625 103.14254760742188 67071.7890625 109.10135650634766 97409.671875 112.05050659179688 58702.05078125 112.07563781738281 69231.875 112.08706665039062 1321194.375 113.0710678100586 295555.40625 113.10911560058594 62758.0078125 114.05506896972656 73886.6875 114.10267639160156 379613.90625 115.08674621582031 872657.125 115.0892562866211 94942.7109375 116.07073974609375 1824088.25 129.10243225097656 1925279.375 130.0500030517578 516361.34375 130.061279296875 468024.0 130.08645629882812 105492.15625 130.09771728515625 608385.875 133.0971221923828 101330.4375 136.0395965576172 61531.0 136.04331970214844 63784.6484375 136.0870361328125 83996.453125 139.08680725097656 215616.109375 141.0660858154297 111505.7265625 141.10267639160156 69120.0625 143.0139617919922 68183.7421875 145.5559539794922 58868.78125 147.07655334472656 717388.5 147.11289978027344 170717.078125 148.21250915527344 59202.03125 157.09732055664062 113311.5859375 158.092529296875 1843801.0 166.35586547851562 77509.546875 167.081787109375 97437.1484375 173.0923309326172 71997.2109375 175.11907958984375 1994783.375 182.09251403808594 147732.921875 184.10824584960938 79903.375 185.09234619140625 199005.15625 198.0874786376953 102987.609375 199.48341369628906 64518.640625 202.34454345703125 65918.5703125 210.0874786376953 304118.96875 227.11376953125 149377.328125 227.38156127929688 90889.0703125 227.3882598876953 85442.875 231.54153442382812 66553.8671875 243.01893615722656 67041.1484375 244.14132690429688 82236.75 250.11358642578125 65565.109375 262.14093017578125 93211.4765625 262.15093994140625 87610.5703125 264.90203857421875 66002.546875 269.4219055175781 65000.87890625 288.06353759765625 68111.3203125 311.76318359375 64749.88671875 312.3267822265625 93335.9140625 336.3258056640625 80132.03125 356.7755126953125 63194.8046875 363.3370361328125 113959.7890625 382.3322448730469 76546.9609375 388.0840759277344 62629.20703125 402.8221130371094 65493.20703125 405.38531494140625 110415.0234375 408.85577392578125 76475.890625 423.3955383300781 599156.375 469.41143798828125 85197.6484375 516.526611328125 78681.8359375 530.0552978515625 69462.3359375 531.4771118164062 77560.6015625 538.43408203125 438852.0 556.4437866210938 25397920.0 557.447021484375 215354.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNC PEPMASS=556.443604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNC SCANS=3232 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-003r-9600120000-2a579b7d24aa55d16b95 MS2_EXPLAINED_INTENSITY=0.8533 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044456481933594 210075.640625 60.055694580078125 92862.8984375 61.82596969604492 106421.78125 61.827232360839844 106890.4453125 63.626502990722656 23124.720703125 67.05426788330078 143501.8125 69.06993865966797 96890.21875 70.02877044677734 66769.9765625 70.065185546875 1049690.0 71.0491943359375 47408.9375 71.08563232421875 110781.4375 72.08090209960938 45273.09765625 74.02375793457031 31175.029296875 79.05425262451172 23469.736328125 79.18505859375 24457.591796875 81.06997680664062 30427.26171875 81.11150360107422 21959.388671875 82.06523132324219 24835.14453125 83.0855941772461 27866.23046875 84.0443115234375 25900.4375 84.07752227783203 25647.4375 84.080810546875 7917495.0 84.0839614868164 30130.7421875 85.08413696289062 117865.25 85.10127258300781 49420.6796875 88.03936767578125 283627.03125 95.06047821044922 59308.12109375 95.0855712890625 123993.0546875 96.356201171875 25274.20703125 98.06014251708984 40246.828125 101.10747528076172 123103.4453125 108.8431167602539 23993.8515625 109.10137939453125 36825.8671875 110.07135772705078 23539.025390625 110.15108489990234 25589.966796875 111.0917739868164 127433.4921875 111.72044372558594 26173.361328125 112.07579803466797 131796.75 112.08714294433594 166141.4375 115.08680725097656 168265.34375 116.0708236694336 141154.875 119.9256591796875 25420.80859375 124.2253646850586 24903.064453125 129.10240173339844 5143277.0 130.0612335205078 43915.5234375 130.08639526367188 306355.3125 130.09764099121094 36753.91796875 130.10581970214844 78530.296875 131.7738800048828 24499.28125 135.3167266845703 22613.892578125 139.0867919921875 33741.68359375 147.11297607421875 194833.109375 151.7469940185547 31791.1875 158.09262084960938 159912.21875 175.11920166015625 95892.9921875 182.09288024902344 35512.25 184.1855926513672 24369.853515625 185.0922393798828 48896.58984375 186.2585906982422 27607.58203125 198.08763122558594 31039.490234375 204.83181762695312 26026.765625 210.0870819091797 28370.919921875 244.12945556640625 45857.91796875 244.14071655273438 85758.9296875 245.11386108398438 42581.32421875 246.02359008789062 24880.55859375 262.0940246582031 27351.66015625 262.1395263671875 127396.359375 336.3265686035156 30001.23046875 378.3728332519531 25641.298828125 405.38470458984375 205621.15625 423.3948059082031 1260029.875 424.3984375 137819.96875 441.4052734375 35383.72265625 441.5306091308594 24632.01171875 447.8162536621094 27051.3046875 474.5091857910156 27376.1484375 538.4202880859375 56416.25 556.3922729492188 33623.90625 556.39892578125 73504.3515625 556.4420776367188 2176264.0 557.4420776367188 86764.734375 580.257568359375 24937.513671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWND PEPMASS=578.427362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 3; isobaric peaks in run: 4) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWND USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWND SCANS=3296 ADDUCT=[M+Na]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-03di-2900320000-ff1510d5bfa570dcd714 MS2_EXPLAINED_INTENSITY=0.8559 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.20075988769531 56215.84765625 64.2698974609375 342246.65625 68.04949188232422 172533.09375 68.31844329833984 60710.015625 76.95635986328125 55668.8046875 81.04474639892578 308289.0 81.59540557861328 66568.609375 82.05255889892578 89984.25 83.06039428710938 4234267.5 83.06206512451172 132889.921875 84.04441833496094 1015988.125 84.08074188232422 96405.640625 84.57721710205078 66051.484375 91.04779815673828 64525.34375 93.04476928710938 3249018.0 94.90784454345703 54930.13671875 95.0604476928711 1424933.625 97.21968841552734 54747.12890625 98.54686737060547 55867.7421875 101.07089233398438 100204.6640625 102.0549545288086 205032.359375 103.21080780029297 62216.52734375 110.04132843017578 63140.703125 110.06614685058594 147650.453125 110.07125091552734 32993044.0 110.0763168334961 56253.01953125 110.07745361328125 77359.625 111.05535125732422 212019.96875 111.07469177246094 84953.6328125 112.22111511230469 59920.19921875 112.86151123046875 55888.95703125 121.03978729248047 173395.96875 128.96311950683594 60126.99609375 129.06590270996094 65456.7265625 130.0499725341797 661481.3125 138.06622314453125 96271.6875 145.43161010742188 61711.73828125 147.07652282714844 429373.125 148.0872039794922 68094.09375 151.43536376953125 63120.20703125 155.0928192138672 158704.640625 155.59071350097656 56860.6875 156.07266235351562 88997.1015625 156.07684326171875 2521448.5 160.352294921875 58829.8515625 165.27386474609375 57580.71484375 173.6238555908203 70707.46875 176.08204650878906 128277.6953125 194.03981018066406 56205.16796875 213.1763916015625 51561.5 214.49386596679688 58748.00390625 221.103515625 330292.96875 249.09829711914062 295988.15625 267.1085510253906 95312.59375 270.3399963378906 69419.921875 284.1353759765625 413124.4375 288.92620849609375 62724.796875 296.4300537109375 71775.28125 383.4385070800781 59966.76953125 388.3691711425781 126736.2109375 404.3457946777344 124059.1328125 404.349609375 67538.5234375 404.3636474609375 4662071.0 405.3685302734375 67137.5 422.25250244140625 65029.375 429.6190490722656 55267.0859375 432.35858154296875 9702627.0 433.36138916015625 113514.0703125 450.3684997558594 266813.5 560.4176025390625 799471.125 561.4010009765625 665180.1875 578.427734375 7756783.0 578.4617919921875 245418.203125 579.4110107421875 583825.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNE PEPMASS=573.471191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNE SCANS=5286 ADDUCT=[M+NH3+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0w29-0390000000-b39f646b8f901e8ff349 MS2_EXPLAINED_INTENSITY=0.9377 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.7192497253418 3112.165771484375 66.42721557617188 3302.507568359375 67.05426788330078 3338.865478515625 67.63417053222656 3303.843017578125 68.8990478515625 2914.278076171875 70.06522369384766 3157.898193359375 70.88943481445312 2660.174560546875 72.36419677734375 3016.0810546875 72.46708679199219 2831.9619140625 79.05430603027344 6299.96875 81.06990814208984 11374.4189453125 81.55162048339844 2936.889892578125 84.08081817626953 6750.51806640625 86.09652709960938 6524.0888671875 88.03939819335938 4976.72998046875 89.05974578857422 14746.5234375 91.07530212402344 3043.382080078125 94.31920623779297 2733.91259765625 95.38375091552734 2974.267333984375 97.10125732421875 2999.718505859375 99.97870635986328 3737.599609375 103.05425262451172 4504.900390625 103.82740783691406 3570.880615234375 105.0699462890625 71514.9453125 105.41936492919922 3138.56787109375 106.0732650756836 5763.4912109375 106.1849594116211 2904.31005859375 108.25288391113281 3354.756591796875 119.08572387695312 6029.62353515625 120.08084869384766 15836.517578125 131.08563232421875 6527.03662109375 133.08619689941406 9127.8798828125 133.10130310058594 46644.3671875 134.10464477539062 12433.650390625 135.08059692382812 18653.291015625 136.08395385742188 3418.97998046875 140.22377014160156 2722.983642578125 145.101318359375 6740.55517578125 147.0804443359375 4893.6533203125 148.47134399414062 3412.372802734375 149.09629821777344 23735.552734375 150.09971618652344 8184.81982421875 157.10121154785156 4869.8408203125 159.08065795898438 10266.1982421875 160.08428955078125 5736.72314453125 160.0884552001953 13157.2451171875 161.09181213378906 4043.063720703125 161.09613037109375 8356.3173828125 161.15748596191406 2884.604248046875 162.0992889404297 4763.078125 162.1040802001953 3800.3193359375 162.73672485351562 2805.203125 173.09632873535156 20564.03515625 174.09947204589844 7772.49951171875 174.1039276123047 4512.60693359375 174.1363983154297 4719.72412109375 175.1118927001953 4341.7333984375 175.14813232421875 5130.5595703125 177.57704162597656 3392.97509765625 187.10736083984375 3832.449951171875 187.1121063232422 6293.97412109375 189.09127807617188 4205.19921875 189.12258911132812 6630.48974609375 189.1274871826172 39129.6015625 190.13076782226562 20711.76953125 191.14317321777344 12253.5966796875 192.146728515625 6324.06201171875 200.11990356445312 9089.09765625 201.1278533935547 12095.0234375 202.130859375 6907.24658203125 203.14320373535156 289870.46875 204.1465301513672 177578.140625 215.14328002929688 53129.3515625 216.14630126953125 29019.400390625 217.15882873535156 4473.5458984375 219.13815307617188 40861.1484375 220.14146423339844 25445.556640625 231.13832092285156 11320.169921875 232.1414337158203 9010.2724609375 232.1697998046875 78454.0234375 233.17308044433594 54135.3515625 261.14874267578125 159592.75 262.15203857421875 128984.0234375 278.17529296875 62357.69140625 279.1786804199219 47529.4375 314.4574890136719 2865.236083984375 382.33209228515625 9758.74609375 383.3357238769531 6340.9013671875 449.4969482421875 3704.1396484375 527.4652099609375 23846.478515625 573.4707641601562 42280.515625 587.0419921875 2977.65576171875 602.66064453125 3464.156494140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNF PEPMASS=570.457952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNF SCANS=2118 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-001i-4901020000-ae877ad35bc4c9283b26 MS2_EXPLAINED_INTENSITY=0.8144 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.49150848388672 8059.67822265625 70.06525421142578 3714.4619140625 71.08563995361328 6959.0234375 75.7655258178711 2769.090576171875 76.11714935302734 2998.1435546875 76.6253433227539 2756.303466796875 77.53527069091797 3015.900634765625 78.37493133544922 2852.783935546875 82.38685607910156 3076.10302734375 84.04450988769531 5526.275390625 84.0808334350586 344869.3125 84.08219909667969 2070.197021484375 85.40504455566406 3732.702392578125 87.04407501220703 3390.739501953125 89.0597915649414 19250.73828125 91.05432891845703 3616.142333984375 95.5137710571289 2971.690185546875 97.10118103027344 2980.970703125 100.38834381103516 2758.5 101.10736846923828 4256.4404296875 110.07142639160156 12191.2119140625 111.66815185546875 3233.966064453125 114.09176635742188 3641.234130859375 114.46441650390625 2758.296142578125 114.68008422851562 3043.991943359375 115.05443572998047 8150.197265625 117.05746459960938 9859.55078125 118.0653076171875 9685.7822265625 120.38289642333984 3186.9609375 129.1024169921875 194912.046875 130.0653076171875 41541.375 130.0864715576172 35180.875 131.26292419433594 2947.279052734375 132.0809326171875 79040.8046875 133.0861358642578 8392.4990234375 142.06533813476562 16170.4619140625 144.08091735839844 8402.2314453125 146.06019592285156 19952.1875 147.1129608154297 74862.203125 147.1184539794922 4335.72705078125 155.3061981201172 2879.972412109375 156.076904296875 6823.2919921875 159.09182739257812 199676.6875 160.0757598876953 10525.4169921875 169.07615661621094 7274.7724609375 170.06016540527344 18669.240234375 177.1121368408203 7736.14111328125 187.08665466308594 8163.119140625 188.07083129882812 19008.591796875 195.58885192871094 2950.41455078125 197.18405151367188 3172.01171875 205.09722900390625 8100.275390625 252.4656524658203 3525.583251953125 288.1706237792969 5735.9833984375 333.1926574707031 3950.140380859375 349.3216247558594 8694.6923828125 363.1318359375 3069.274658203125 367.3320617675781 53842.8984375 385.34356689453125 4616.36474609375 397.32122802734375 27153.5625 425.31549072265625 15775.0078125 551.5234985351562 3400.1142578125 553.4108276367188 2987.87109375 554.4348754882812 8166.02490234375 571.3370361328125 23994.123046875 571.3843383789062 4373.69482421875 571.3910522460938 5175.69921875 571.4222412109375 179626.96875 572.3683471679688 3114.565185546875 572.4246826171875 9008.0185546875 588.2942504882812 3062.6591796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNG PEPMASS=570.458923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNG SCANS=2852 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-7500190000-02e9a4bb1bc6a91d077a MS2_EXPLAINED_INTENSITY=0.6136 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.91767501831055 15264.130859375 61.38332748413086 16496.8984375 63.384517669677734 178702.15625 63.389495849609375 21391.01171875 67.05426025390625 39591.7578125 68.04952239990234 19112.90234375 69.06993865966797 52777.91796875 70.06517028808594 1736517.875 71.04920959472656 102454.2734375 71.0855484008789 103909.2109375 72.08082580566406 158848.0 74.0236587524414 24202.0078125 74.06006622314453 29700.048828125 76.61767578125 10374.7685546875 79.13215637207031 12553.2001953125 80.31635284423828 12698.2900390625 81.06991577148438 79939.65625 83.08561706542969 29579.83203125 84.0791015625 26538.583984375 84.08081817626953 1142541.625 85.07611846923828 29544.32421875 85.08419036865234 190655.53125 85.10124969482422 52146.609375 85.50715637207031 10437.6005859375 85.51896667480469 12634.08984375 88.07575225830078 41981.59375 88.89627075195312 15478.4443359375 94.25716400146484 11437.609375 95.06045532226562 133223.078125 95.08560943603516 111389.6796875 97.07612609863281 91299.421875 97.1011962890625 14304.3876953125 102.0550765991211 63322.5703125 109.10133361816406 30124.15625 110.07146453857422 66282.1328125 112.08706665039062 499080.9375 113.07106018066406 17515.919921875 114.10267639160156 87368.4296875 115.08677673339844 160701.125 116.07078552246094 448225.21875 116.07341003417969 22046.6796875 129.1024169921875 384660.28125 130.05006408691406 29025.044921875 130.0863800048828 96103.9140625 130.0976104736328 112604.3046875 130.10577392578125 84210.3828125 131.08973693847656 17585.607421875 140.08184814453125 16057.1923828125 147.11288452148438 127057.2890625 148.11627197265625 24184.796875 157.1085662841797 16074.12109375 158.092529296875 539609.3125 175.11907958984375 276110.59375 175.1236572265625 19565.1484375 186.26742553710938 11780.21484375 214.93096923828125 12031.630859375 241.12948608398438 64918.54296875 300.14569091796875 12119.71875 312.325927734375 23629.392578125 357.9044494628906 11553.5078125 380.8414001464844 11430.390625 394.2942199707031 11539.3662109375 406.37957763671875 15482.7578125 409.3791198730469 31254.33203125 410.363037109375 132339.53125 423.3951416015625 22693.83203125 424.39813232421875 94266.0390625 442.4092102050781 12655.9130859375 451.3999938964844 21714.640625 452.3849792480469 29346.25 466.9353332519531 12480.591796875 469.3896179199219 20728.751953125 469.41143798828125 721009.5625 483.2249450683594 12019.455078125 508.4577331542969 25098.95703125 518.3955078125 21675.296875 535.4220581054688 42879.21484375 552.4204711914062 23805.392578125 552.4486083984375 508825.3125 552.491455078125 18415.634765625 570.3995361328125 15970.4130859375 570.4151611328125 41880.01171875 570.4261474609375 49290.1640625 570.4591674804688 4085312.75 570.5010375976562 544420.0625 571.1845092773438 11755.2529296875 571.4625854492188 50830.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNH PEPMASS=570.459009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNH SCANS=3463 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-7500090000-8bc9fa8822b7c8ea7cec MS2_EXPLAINED_INTENSITY=0.5796 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.519775390625 66966.4453125 63.384517669677734 1145258.375 66.29998779296875 69660.4296875 67.05428314208984 298660.0625 68.04946899414062 91588.59375 69.0699234008789 202166.453125 70.06339263916016 73793.2578125 70.06517791748047 6890488.5 70.21002960205078 59943.77734375 71.04811096191406 76390.5546875 71.04918670654297 438698.34375 71.08557891845703 298313.75 71.57574462890625 69753.71875 71.98271942138672 59967.359375 72.08080291748047 508984.21875 74.06007385253906 5503161.5 81.06990051269531 291965.25 82.3319091796875 85311.75 83.060546875 96365.96875 83.08561706542969 103427.9921875 84.04277038574219 130755.015625 84.04443359375 3184595.25 84.080810546875 1356363.875 85.07601928710938 173810.65625 85.10125732421875 211116.21875 88.07576751708984 85570.9375 88.08438873291016 59262.08203125 95.06044006347656 327908.03125 95.0855484008789 325338.4375 96.04442596435547 92622.03125 97.07606506347656 248302.71875 98.06011199951172 102091.625 98.0712890625 163861.890625 98.1350326538086 65749.2265625 100.05062866210938 370625.25 101.07110595703125 228531.1875 102.0550537109375 617149.625 109.1012191772461 107061.578125 112.0870361328125 1487145.125 113.0710220336914 193719.328125 114.1026611328125 456881.78125 115.08672332763672 1029564.0625 116.07076263427734 1855708.875 119.83856201171875 80920.578125 121.12619018554688 66563.875 121.27018737792969 73218.6875 126.06644439697266 191254.0 129.1024627685547 758101.0 130.05001831054688 1672369.5 130.09759521484375 732069.875 131.40069580078125 69545.5078125 133.09718322753906 163137.65625 136.2841796875 66912.4453125 137.30140686035156 68696.6875 141.06617736816406 92262.171875 144.07684326171875 278470.09375 147.07652282714844 2154128.25 150.10275268554688 98373.453125 157.1086883544922 148855.640625 158.0883026123047 70799.328125 158.09249877929688 1771047.5 168.11322021484375 81140.3046875 175.11907958984375 2487688.5 185.1031951904297 68899.09375 196.1082305908203 124051.5 198.0874786376953 117539.8515625 199.1078643798828 104377.25 209.8614044189453 63732.95703125 213.13485717773438 121743.1953125 224.1028594970703 117470.9375 233.0622100830078 63361.66796875 241.1297607421875 128747.3359375 252.1396942138672 63608.9375 258.107666015625 78377.6796875 258.1564636230469 158585.3125 259.1407470703125 165685.515625 312.32659912109375 130450.2734375 337.5535583496094 69203.65625 350.34149169921875 111197.515625 351.3371887207031 119169.703125 352.3213195800781 79006.875 377.3519592285156 78408.6328125 378.336669921875 126140.125 396.3473205566406 92296.9609375 423.39501953125 210901.0 424.3433532714844 178698.53125 439.4670715332031 70776.8671875 446.4541931152344 73476.3359375 469.4116516113281 228090.75 478.58642578125 73195.078125 508.4217224121094 143250.75 520.2420654296875 70339.53125 552.4491577148438 183830.15625 557.6241455078125 63689.94921875 570.4002075195312 165056.15625 570.459228515625 26594446.0 571.4619750976562 253353.703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNI PEPMASS=570.458851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNI SCANS=3411 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-6500190000-466208f821bea41c9fe7 MS2_EXPLAINED_INTENSITY=0.5729 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.936767578125 65974.5546875 63.341400146484375 58708.5546875 63.38452911376953 1031332.6875 64.87936401367188 53714.703125 67.0542221069336 143340.21875 67.33356475830078 59379.2578125 68.04953002929688 192669.21875 68.58296203613281 69201.703125 69.0699462890625 147285.390625 70.065185546875 9078348.0 71.04920196533203 786915.1875 71.08557891845703 396407.875 72.08084869384766 792227.25 74.06008911132812 799018.6875 81.07001495361328 136088.015625 82.06510162353516 94043.9140625 83.06050109863281 76172.4609375 83.08560180664062 151689.140625 84.0444564819336 480990.5625 84.08084869384766 1325746.625 84.64752197265625 62199.66796875 85.07611846923828 280672.84375 85.10128021240234 289728.03125 88.0757827758789 445780.8125 95.06046295166016 889905.625 95.08563995361328 261245.828125 97.07611083984375 675195.125 97.1011734008789 96178.296875 98.06016540527344 194164.171875 99.04412078857422 82429.390625 102.05506134033203 386877.625 106.33267211914062 62705.6484375 109.10114288330078 106840.4375 110.1923828125 55349.1171875 111.44542694091797 66185.4453125 112.08708190917969 3552652.75 113.07112121582031 345744.375 113.55525207519531 57635.82421875 114.05502319335938 82707.59375 114.10270690917969 629191.9375 115.08676147460938 1410220.0 116.07077026367188 1282269.125 116.5555648803711 65296.5546875 120.065673828125 222116.8125 123.1169204711914 73064.4296875 126.06634521484375 82591.078125 129.10244750976562 824106.5 130.04994201660156 90996.0 130.09767150878906 857163.125 133.26296997070312 56558.0078125 138.06646728515625 68411.8671875 140.0820770263672 159094.3125 141.06594848632812 77256.859375 147.11302185058594 120283.40625 153.1024169921875 103751.4296875 157.10848999023438 155976.25 158.092529296875 1709192.5 175.11912536621094 1014639.0625 179.2725830078125 67902.2421875 181.09730529785156 58231.15625 184.10768127441406 75169.75 196.1083984375 80836.140625 198.08753967285156 111796.7109375 199.10797119140625 143187.734375 210.90296936035156 55223.7734375 215.1138153076172 64516.56640625 241.12979125976562 133281.96875 258.15655517578125 266037.0 259.1403503417969 247583.921875 276.716552734375 62174.12109375 278.5470275878906 66042.5703125 308.9037780761719 59376.30078125 312.1405944824219 61727.27734375 312.3267822265625 341064.1875 326.6053466796875 78173.6640625 350.342529296875 57098.91015625 378.3378601074219 58525.36328125 390.3853454589844 76261.3984375 406.3793640136719 152078.296875 409.379638671875 139923.078125 410.3629150390625 414804.25 423.3950500488281 135971.46875 429.4238586425781 71322.828125 434.373779296875 136937.953125 451.4014587402344 455852.84375 452.3850402832031 156409.875 456.5884094238281 64648.6015625 469.41143798828125 1270221.375 517.2647705078125 78347.0546875 535.4209594726562 92394.7578125 552.4484252929688 363885.09375 568.8602294921875 65762.5234375 570.4593505859375 24589754.0 571.4618530273438 270079.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNJ PEPMASS=552.448431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNJ SCANS=2741 ADDUCT=[M-H2O+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-0udi-5200090000-d3d50d8227e6470c5a07 MS2_EXPLAINED_INTENSITY=0.5021 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05571365356445 391845.4375 61.0246467590332 43481.50390625 61.38334655761719 1208316.5 61.64622116088867 44639.66015625 67.0543441772461 309375.625 68.0087661743164 44127.92578125 68.04953002929688 184771.515625 69.06998443603516 149434.703125 70.0626220703125 45735.6171875 70.06519317626953 12322073.0 71.04923248291016 1638348.875 71.08560943603516 543803.5625 72.08087158203125 679901.75 74.06012725830078 194549.25 77.9030532836914 47157.01171875 79.05426025390625 55792.2890625 80.50355529785156 54424.39453125 81.03352355957031 62896.67578125 81.06996154785156 323914.65625 83.08562469482422 158685.515625 83.6268081665039 50003.6875 85.0284423828125 93894.8203125 85.07609558105469 460582.5625 85.10124206542969 311649.5 88.0757827758789 466243.78125 89.92913818359375 53229.37890625 95.06050109863281 1617570.75 95.08565521240234 444070.3125 96.04447174072266 138817.5 97.0761489868164 1155191.5 97.10125732421875 99181.453125 97.35600280761719 50591.75390625 98.0601806640625 226045.375 102.05513000488281 141465.3125 102.53460693359375 48421.16015625 109.1013412475586 119201.453125 112.08356475830078 58478.34765625 112.08411407470703 76571.4453125 112.08711242675781 5053702.0 112.93217468261719 50474.1328125 113.07111358642578 357668.25 114.10274505615234 648975.25 115.08679962158203 2025804.875 123.11703491210938 63376.6953125 125.07110595703125 52518.48046875 130.09774780273438 440162.28125 140.08206176757812 132241.328125 151.0869903564453 75652.90625 158.0926513671875 83558.375 166.0974884033203 97383.28125 178.09776306152344 110333.5 181.09732055664062 196908.203125 182.08132934570312 347215.1875 183.4998016357422 48531.79296875 196.10848999023438 99591.1796875 198.12396240234375 746012.6875 199.10812377929688 314770.8125 213.1350555419922 117463.9296875 224.1031951904297 501712.3125 231.35165405273438 62821.96875 241.1298370361328 1178621.125 258.15667724609375 110471.3984375 284.2830810546875 50114.1953125 312.32635498046875 1274738.625 359.3624572753906 48338.90234375 362.112060546875 52304.421875 378.3373718261719 57837.01953125 390.3856201171875 115734.171875 406.37982177734375 319691.75 407.2378234863281 51376.890625 434.3749084472656 244194.40625 451.4004821777344 261458.046875 492.41668701171875 72124.515625 493.4004821777344 53070.796875 517.4114990234375 124213.1484375 534.4388427734375 119542.203125 535.4221801757812 226555.859375 552.3930053710938 206096.015625 552.4028930664062 133623.78125 552.4487915039062 34937928.0 552.5049438476562 175021.59375 553.4523315429688 352886.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNK PEPMASS=655.490597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(44)42-32(24-21-26-40-37(38)39)35(45)43-33(36(46)47)27-29-28-41-31-23-20-19-22-30(29)31/h19-20,22-23,28,32-33,41H,2-18,21,24-27H2,1H3,(H,42,44)(H,43,45)(H,46,47)(H4,38,39,40)/t32-,33-/m0/s1 INCHIAUX=QOBNMFOOLZBSPJ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNK SCANS=3771 ADDUCT=[M+H]+ EXACTMASS=654.48325 FORMULA=C37H62N6O4 SPLASH=splash10-0a4i-2900007000-19bee05a005f70bc03f4 MS2_EXPLAINED_INTENSITY=0.5838 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.07003784179688 75639.453125 69.981201171875 41397.4140625 70.06519317626953 4164390.5 70.06695556640625 47595.34765625 71.0491714477539 169577.0625 71.08568572998047 86596.4375 72.08084869384766 365709.625 72.83251953125 916279.0625 76.02168273925781 46996.828125 81.06996154785156 105010.03125 84.08084106445312 112945.8671875 85.0760498046875 60359.83203125 85.1012191772461 75882.984375 87.51446533203125 39194.67578125 88.07566833496094 47785.55078125 89.0190658569336 40620.609375 89.98956298828125 53012.8828125 95.0604476928711 192831.171875 95.08565521240234 143631.90625 96.0385513305664 44316.87890625 97.07611846923828 279733.59375 98.06008911132812 79441.9453125 98.916015625 43082.3671875 100.05067443847656 172139.40625 112.08706665039062 936107.125 113.07103729248047 63644.7265625 114.10275268554688 219851.4375 115.05445861816406 250710.359375 115.08674621582031 379670.90625 116.04972839355469 50471.48828125 116.07076263427734 1042353.625 117.05754089355469 267168.71875 118.06538391113281 235820.484375 120.86134338378906 43290.453125 123.05760955810547 56671.015625 123.82266998291016 41522.21484375 124.08711242675781 75355.5234375 128.0707244873047 60090.70703125 130.0653076171875 2257526.5 130.09768676757812 629797.9375 132.08094787597656 4192453.75 132.0855712890625 66019.21875 132.31710815429688 53851.03125 141.0660858154297 51864.11328125 142.06521606445312 927386.3125 143.07327270507812 48909.41796875 143.08148193359375 49241.078125 144.08103942871094 187576.4375 145.24427795410156 45391.66796875 146.06019592285156 287591.75 150.05853271484375 96266.359375 157.10833740234375 101919.359375 158.0925750732422 777884.5625 159.09181213378906 10405220.0 160.07589721679688 429827.4375 160.09490966796875 58571.671875 169.0762176513672 163372.6875 170.0602264404297 863204.5625 170.0925750732422 93011.2890625 175.11912536621094 1797579.875 184.0869140625 88466.4921875 185.1034393310547 50275.7109375 187.08680725097656 194401.515625 188.07078552246094 343764.90625 196.07208251953125 116384.2109375 198.08743286132812 249562.4375 229.10865783691406 52567.9375 236.11849975585938 87630.3125 274.15545654296875 49612.14453125 299.1506042480469 324851.09375 304.4751892089844 42385.8671875 327.14605712890625 69700.5078125 339.85205078125 46976.61328125 352.32135009765625 99791.671875 380.4498596191406 43908.5234375 388.1164245605469 43747.23828125 388.73175048828125 48279.98046875 410.3627014160156 118955.9609375 435.3736572265625 63866.203125 451.40155029296875 82997.5546875 453.38458251953125 199156.65625 469.4117126464844 179430.25 481.3795471191406 58960.08984375 496.1326599121094 53051.83984375 637.4804077148438 109497.296875 655.419921875 107432.859375 655.4336547851562 89158.8515625 655.4907836914062 22950428.0 656.4940185546875 424429.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNL PEPMASS=632.473964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(42)39-30(20-19-26-38-35(36)37)33(43)40-31(34(44)45)27-28-22-24-29(41)25-23-28/h22-25,30-31,41H,2-21,26-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=IXJHBIOXRAJLKI-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNL SCANS=3261 ADDUCT=[M+H]+ EXACTMASS=631.46727 FORMULA=C35H61N5O5 SPLASH=splash10-001i-4500009000-cebe67d42513d2ec6fdf MS2_EXPLAINED_INTENSITY=0.53 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 500984.75 68.04951477050781 468510.0 69.0699691772461 368404.4375 70.06517028808594 23767886.0 70.27515411376953 3274086.75 71.0492172241211 1216034.875 71.0855941772461 360561.34375 71.1543960571289 156916.953125 72.08085632324219 1633244.625 73.06696319580078 178982.1875 76.16139221191406 159654.84375 81.06988525390625 413734.28125 83.08555603027344 640745.75 85.07610321044922 627703.375 85.10127258300781 411952.40625 88.07575988769531 475588.96875 89.97694396972656 182718.578125 91.05429077148438 5145557.5 95.06043243408203 1685585.875 95.0855484008789 518817.1875 97.0760269165039 1421442.75 98.06011199951172 585437.375 107.04940795898438 508697.9375 110.06010437011719 248584.375 112.08704376220703 6952291.5 113.07110595703125 536121.75 114.10270690917969 1875701.25 115.08673095703125 2850590.25 116.0707778930664 3883431.0 118.06517028808594 208766.703125 119.04924774169922 3573218.5 123.04430389404297 721397.25 129.12277221679688 166451.125 130.09767150878906 1693086.5 136.07583618164062 19181916.0 140.08200073242188 322446.34375 141.5290069580078 181914.28125 147.04425048828125 585277.8125 151.5482177734375 194198.484375 156.06568908691406 317416.90625 157.10833740234375 325863.78125 158.09254455566406 4027177.25 165.05474853515625 621461.0 175.11904907226562 4309619.5 175.12367248535156 281851.5 181.7500762939453 162464.28125 182.08126831054688 269124.34375 196.53634643554688 168414.9375 204.8933868408203 159108.640625 206.09242248535156 268850.125 214.49290466308594 162027.359375 227.387939453125 270654.625 229.428955078125 211314.171875 246.69454956054688 166007.28125 253.8246307373047 148991.90625 260.1176452636719 155664.15625 278.1501159667969 442057.875 279.13470458984375 290470.78125 312.32623291015625 953129.75 321.1559143066406 674563.625 351.40557861328125 172637.21875 366.37371826171875 221587.75 400.7906799316406 182242.53125 409.3787841796875 215496.421875 410.3634033203125 741736.25 434.3741760253906 404048.40625 451.401611328125 889737.5 452.3848876953125 406777.03125 458.36273193359375 279030.53125 469.4115905761719 3254735.0 601.6564331054688 187499.828125 606.9223022460938 182465.703125 614.46240234375 243287.984375 632.4055786132812 585540.5625 632.4180908203125 243736.5625 632.4746704101562 82508752.0 633.4771118164062 1294834.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNM PEPMASS=568.479512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(37)35-26(22-21-24-34-31(32)33)29(38)36-28(25(2)3)30(39)40/h25-26,28H,4-24H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,28-/m0/s1 INCHIAUX=FGFRIUYUKXKKAN-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNM SCANS=3841 ADDUCT=[M+H]+ EXACTMASS=567.47236 FORMULA=C31H61N5O4 SPLASH=splash10-014i-6400190000-9854c6ec9ea039802b4c MS2_EXPLAINED_INTENSITY=0.5491 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055686950683594 751013.5625 61.34223556518555 134172.734375 61.86240005493164 130003.6953125 62.95954513549805 130063.296875 63.16460418701172 1793252.25 63.75799560546875 141165.8125 66.5619888305664 131207.28125 67.05427551269531 315096.40625 70.06517791748047 15845983.0 70.06696319580078 175099.359375 70.75135040283203 119567.421875 71.04916381835938 948903.9375 71.08557891845703 731707.9375 72.0808334350586 4454028.0 81.06995391845703 635063.0 83.08555603027344 191977.140625 85.07608795166016 361850.4375 85.10114288330078 311474.21875 85.13125610351562 143901.046875 88.07574462890625 184126.734375 94.06809997558594 131822.3125 95.06046295166016 1435759.0 95.08561706542969 486386.75 97.07614135742188 1134237.625 98.06018829345703 260776.25 103.5418472290039 140773.625 105.16436004638672 140452.734375 109.10126495361328 267389.5 112.08709716796875 5263021.5 113.07109832763672 479432.0 114.10270690917969 727347.375 115.08677673339844 1996293.25 116.02352905273438 136207.875 116.07078552246094 2149255.5 118.08628845214844 202162.75 122.5147476196289 134707.90625 125.2864761352539 135586.921875 130.09767150878906 1166311.5 141.0659942626953 144904.15625 152.1071014404297 482553.75 157.1088104248047 185025.328125 158.09254455566406 2714318.5 168.1494598388672 187601.125 169.13369750976562 339667.90625 175.11915588378906 2275030.75 184.2041778564453 154562.5625 186.37533569335938 136685.625 194.1289825439453 160128.765625 211.15582275390625 309961.34375 215.13917541503906 171631.59375 217.72262573242188 126509.703125 245.9867401123047 145760.34375 257.160888671875 342157.40625 261.3839111328125 137443.703125 267.61724853515625 137735.015625 312.32635498046875 1164817.125 318.31988525390625 212544.984375 366.31793212890625 140682.28125 366.3740234375 142445.34375 388.1412353515625 130344.953125 406.3796691894531 203409.75 409.3800354003906 234091.96875 410.3630676269531 997918.75 410.37774658203125 154359.734375 434.37506103515625 326151.15625 451.4010009765625 599299.5 452.3851318359375 482380.84375 469.4114074707031 4090171.75 499.21051025390625 140355.90625 502.1761169433594 164150.265625 558.5576171875 128701.8359375 568.47998046875 41547528.0 569.4837036132812 296388.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNN PEPMASS=558.421387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asn-Asn (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C28H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(35)31-22(20-24(29)33)27(36)32-23(28(37)38)21-25(30)34/h22-23H,2-21H2,1H3,(H2,29,33)(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t22-,23-/m0/s1 INCHIAUX=YCIPLFGPCOHLCH-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNN SCANS=858 ADDUCT=[M+NH3+H]+ EXACTMASS=540.38869 FORMULA=C28H52N4O6 SPLASH=splash10-0a4i-9610000000-49c0783ca373327c60c7 MS2_EXPLAINED_INTENSITY=0.8711 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.0492057800293 186528.625 60.67380905151367 2851.21875 61.537540435791016 3034.28564453125 62.168853759765625 3046.287109375 62.60950469970703 2875.022705078125 65.64818572998047 2871.23681640625 69.06993103027344 3451.46728515625 70.06519317626953 5341.5 70.9093246459961 2790.028564453125 70.99054718017578 2861.635498046875 79.05428314208984 3441.069091796875 84.08085632324219 9636.6044921875 86.09651947021484 15856.2001953125 88.0757064819336 3075.978759765625 89.05979919433594 7141.3056640625 98.64038848876953 3642.193359375 99.08065032958984 5993.59619140625 101.09620666503906 4581.49267578125 105.0699234008789 13746.515625 115.07553100585938 16680.833984375 117.09117889404297 88436.0625 123.2976303100586 3336.0205078125 126.41572570800781 2800.302734375 129.10227966308594 3260.808349609375 133.08607482910156 5013.9990234375 133.9350128173828 2689.166748046875 145.60044860839844 3223.494873046875 152.10411071777344 2722.805908203125 161.0962677001953 3593.0966796875 173.79180908203125 2755.16015625 175.13308715820312 47064.29296875 181.4518585205078 2721.913818359375 203.18580627441406 3714.1708984375 210.1163330078125 2610.780517578125 220.934814453125 2913.556396484375 224.8909149169922 2842.182861328125 233.1747589111328 16957.939453125 251.18479919433594 3078.2099609375 263.14276123046875 3031.58203125 285.68292236328125 3293.671875 291.21722412109375 8698.353515625 311.0626220703125 3191.715087890625 349.2586975097656 3509.408935546875 401.2230529785156 3238.43359375 436.4819641113281 2847.875732421875 484.5580749511719 2972.475830078125 492.42767333984375 2828.520751953125 521.2577514648438 2926.920654296875 530.6456909179688 2874.065185546875 541.3952026367188 8395.4072265625 554.19140625 3459.838623046875 558.3049926757812 2992.842041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNO PEPMASS=556.395691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H53N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)31-24(22-25(30)33)28(37)32-23(29(38)39)20-21-27(35)36/h23-24H,2-22H2,1H3,(H2,30,33)(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=MDDTXRXIPWQPQS-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNO SCANS=3362 ADDUCT=[M+H]+ EXACTMASS=555.38835 FORMULA=C29H53N3O7 SPLASH=splash10-0a59-9700060000-41288ea5a36123786718 MS2_EXPLAINED_INTENSITY=0.6989 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044464111328125 1096665.125 60.055694580078125 328938.125 61.78403091430664 25388.6015625 61.826133728027344 54469.35546875 61.82725524902344 319423.4375 66.01704406738281 23573.8828125 67.05426788330078 138893.21875 68.049560546875 35968.96875 69.06999969482422 63613.578125 69.41036987304688 26471.248046875 70.02883911132812 279068.09375 70.065185546875 2324910.25 71.04924774169922 106948.15625 71.08558654785156 229713.921875 72.0808334350586 168766.796875 73.22016906738281 26593.693359375 74.060302734375 40450.140625 81.06991577148438 132031.734375 81.81216430664062 27259.80078125 83.06043243408203 42645.42578125 83.08555603027344 60688.44140625 84.0444564819336 1463758.75 84.046142578125 52191.29296875 84.08084106445312 1851018.375 85.02864837646484 38166.68359375 85.10126495361328 133641.203125 87.05537414550781 430866.71875 88.03938293457031 713006.9375 88.07585906982422 35130.765625 95.06050109863281 96959.6953125 95.08562469482422 174845.59375 97.07614135742188 84246.15625 97.10128021240234 48409.78125 98.02369689941406 36659.42578125 98.06008911132812 49204.15625 98.93824005126953 26109.095703125 99.09196472167969 32466.041015625 100.0506362915039 71957.453125 101.07098388671875 126188.03125 102.05506896972656 122139.40625 109.10140228271484 54911.74609375 109.17171478271484 25931.37890625 109.29202270507812 26223.234375 110.07134246826172 27072.42578125 111.0918960571289 38329.015625 112.05049133300781 25204.603515625 112.08704376220703 387756.4375 113.07115936279297 76616.390625 113.67745971679688 26595.3203125 114.10273742675781 74842.609375 115.0866928100586 255392.6875 116.03459167480469 31871.26171875 116.07080841064453 617878.375 125.03504943847656 30417.8671875 125.07124328613281 30024.970703125 125.25955200195312 29150.154296875 129.10243225097656 1013324.1875 130.05006408691406 1683993.875 130.05328369140625 40415.44140625 130.06129455566406 134199.0625 130.0863037109375 33428.703125 130.09767150878906 221670.3125 133.06100463867188 62398.74609375 136.0366668701172 28286.93359375 136.0395050048828 151758.921875 139.05026245117188 30928.966796875 139.08702087402344 48428.26171875 141.0658721923828 39650.21875 144.1019744873047 57632.375 147.0726776123047 58661.52734375 147.07376098632812 21665.681640625 147.0765838623047 2059845.875 147.08212280273438 40270.25390625 147.113037109375 66790.5546875 147.4168701171875 26737.8828125 148.06065368652344 98264.1796875 153.06619262695312 27401.806640625 157.10842895507812 31843.615234375 158.0925750732422 517654.21875 159.20777893066406 22905.666015625 161.1287384033203 79138.9921875 167.60377502441406 22854.4375 175.11912536621094 577652.4375 185.05592346191406 99978.40625 185.09255981445312 79798.953125 187.67771911621094 27711.861328125 198.0877227783203 53779.49609375 199.11923217773438 47610.171875 203.1031494140625 45297.17578125 210.0878143310547 89269.90625 227.06661987304688 34613.9296875 244.093505859375 30715.568359375 244.14047241210938 37906.81640625 245.12510681152344 29195.88671875 256.7998962402344 26683.259765625 258.5789794921875 27866.59765625 262.10394287109375 56184.7890625 262.1402587890625 28898.833984375 281.5141296386719 29302.89453125 295.30010986328125 75509.75 312.326416015625 50417.0078125 363.3369445800781 33974.27734375 364.3223571777344 28737.89453125 381.1916809082031 25693.2265625 381.34783935546875 51642.09375 389.6982116699219 26178.892578125 405.38507080078125 49362.33984375 409.3428039550781 166476.359375 410.3268127441406 80581.703125 423.3951110839844 307816.4375 442.6402893066406 30649.205078125 493.3646545410156 144948.859375 494.36920166015625 28909.716796875 512.9696044921875 33002.37890625 521.405517578125 29762.52734375 535.609619140625 33134.953125 538.4342651367188 146100.53125 555.5144653320312 28265.970703125 556.388427734375 40477.8515625 556.444091796875 7510909.5 557.4484252929688 126939.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNP PEPMASS=555.411621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNP SCANS=3289 ADDUCT=[M+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-001i-9800120000-f73d121fa770ab9cba9b MS2_EXPLAINED_INTENSITY=0.8415 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.931514739990234 6189.390625 60.480194091796875 5739.6611328125 61.01069259643555 9398.8408203125 61.71664810180664 27054.0078125 61.827247619628906 10058.826171875 63.768089294433594 6330.19384765625 66.7454605102539 7128.15185546875 67.05426025390625 54031.8125 68.23921203613281 7794.107421875 68.77694702148438 5944.75732421875 69.0699234008789 33012.4609375 70.02879333496094 135956.984375 70.065185546875 160292.234375 71.04910278320312 8029.4267578125 71.08558654785156 64356.828125 71.17806243896484 6561.3125 72.0807876586914 12941.294921875 73.81258392333984 6510.90283203125 75.1173095703125 6620.228515625 80.5736312866211 6720.20068359375 81.0699234008789 52881.734375 83.06046295166016 18059.205078125 83.0855712890625 27177.236328125 84.04443359375 678704.8125 84.08081817626953 1058554.875 84.49435424804688 7094.9814453125 85.02847290039062 10891.3251953125 85.06493377685547 11017.111328125 85.07614135742188 7313.7138671875 85.10120391845703 45196.609375 87.02648162841797 7563.396484375 87.05534362792969 274951.59375 87.57466888427734 7152.74853515625 88.03937530517578 52716.36328125 95.0604248046875 13719.314453125 95.08566284179688 57364.16796875 97.0761947631836 13588.9560546875 97.10128784179688 27934.630859375 98.02373504638672 23985.705078125 101.071044921875 93337.9296875 101.10745239257812 23854.958984375 101.87850189208984 7379.22607421875 102.05504608154297 29598.220703125 102.09144592285156 7871.56591796875 104.0531005859375 15734.734375 109.101318359375 26561.890625 110.0600357055664 12537.55078125 111.09188079833984 14095.98828125 111.11688232421875 9166.587890625 112.07569885253906 16389.08203125 112.08704376220703 40519.19921875 112.95662689208984 7073.515625 114.46878814697266 7084.73681640625 115.05046844482422 16536.876953125 115.08668518066406 22141.744140625 116.07080078125 27850.033203125 123.11695861816406 23891.62890625 125.07109832763672 7073.0087890625 129.06602478027344 7413.74072265625 129.10240173339844 555047.625 130.05001831054688 466548.0625 130.08641052246094 95976.8515625 130.09759521484375 7782.203125 136.03939819335938 85221.1640625 139.05026245117188 13677.6923828125 141.10244750976562 19395.54296875 147.0765380859375 749943.375 147.11293029785156 58102.19921875 150.05833435058594 17910.30859375 152.58766174316406 7119.87548828125 153.06594848632812 19912.423828125 154.0501708984375 8657.693359375 154.8999481201172 7507.95703125 158.09251403808594 18200.50390625 167.08155822753906 34935.17578125 175.1190948486328 8510.376953125 181.06100463867188 13905.396484375 181.35772705078125 7948.75341796875 185.05567932128906 20054.38671875 186.12384033203125 21710.95703125 187.10787963867188 7478.22314453125 196.85597229003906 6889.53466796875 199.07130432128906 15456.6513671875 200.11520385742188 7002.99462890625 204.13465881347656 34705.9375 213.0872802734375 12374.6572265625 225.1332550048828 8431.8291015625 226.08245849609375 27817.943359375 236.57763671875 8717.0419921875 244.0929718017578 24538.392578125 261.0904541015625 62199.05078125 261.1196594238281 17898.9609375 261.1557312011719 10017.740234375 295.2995300292969 38058.6015625 312.3263244628906 31689.951171875 341.222412109375 7462.1708984375 405.3840026855469 17224.294921875 409.34259033203125 75615.921875 410.3257751464844 12005.8369140625 423.35784912109375 11606.51953125 423.3948059082031 128122.4140625 446.8838195800781 9486.4951171875 447.3587341308594 19690.953125 469.4108581542969 14685.7001953125 474.22186279296875 7324.767578125 475.3533020019531 27641.740234375 493.3640441894531 94986.3203125 520.3761596679688 12207.2119140625 521.3574829101562 34171.34375 537.4375 13149.2919921875 538.3857421875 14909.298828125 538.4207153320312 10390.166015625 555.4475708007812 635937.5625 556.444580078125 270315.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNQ PEPMASS=537.401061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNQ SCANS=3432 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-08g0-2900030000-c9de93276642fccdc7f5 MS2_EXPLAINED_INTENSITY=0.7818 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.710235595703125 141792.21875 59.711421966552734 771478.25 60.044456481933594 1870950.25 61.93904495239258 81805.4609375 63.41029357910156 85782.7734375 68.04954528808594 123017.53125 69.0448226928711 92215.375 70.07807922363281 79823.0859375 70.55880737304688 75965.921875 71.08560943603516 201717.90625 76.33894348144531 77129.2578125 78.48238372802734 70572.921875 79.33808135986328 76349.9765625 81.04483032226562 586664.9375 81.8310317993164 77097.5546875 82.05261993408203 454430.46875 83.0604476928711 2326942.75 84.30615997314453 86401.1640625 90.60393524169922 68720.3203125 93.0448226928711 1686049.0 95.06048583984375 2419375.5 95.08561706542969 124096.53125 96.89935302734375 71634.5546875 99.0553970336914 226579.109375 100.32138061523438 76104.6484375 107.06060791015625 72208.109375 108.05577850341797 290583.25 109.83938598632812 69915.296875 110.07140350341797 27398826.0 110.07560729980469 88225.640625 110.07627868652344 81972.609375 111.05549621582031 339479.34375 111.07474517822266 87763.28125 118.00083923339844 87075.7109375 122.07158660888672 479809.03125 124.08718872070312 160310.953125 134.07139587402344 343143.71875 136.0870361328125 266090.0625 136.80770874023438 92617.46875 138.06646728515625 179470.5 150.06629943847656 121468.28125 152.0820770263672 557387.75 156.076904296875 18406086.0 162.0662078857422 218424.921875 163.0978240966797 232326.34375 166.06124877929688 251177.015625 167.0929412841797 513377.875 172.55084228515625 87366.2421875 179.01531982421875 67880.53125 179.09300231933594 784742.5625 180.07687377929688 138549.015625 195.0876922607422 160904.8125 196.0717010498047 176107.390625 197.103515625 480296.1875 207.087890625 291596.96875 208.07186889648438 370159.9375 215.10755920410156 85099.875 225.09844970703125 1498893.625 243.10903930664062 1401733.375 292.59747314453125 93098.984375 351.33685302734375 137325.984375 363.33721923828125 137503.078125 382.33233642578125 89099.1640625 445.3901672363281 116011.796875 473.8686828613281 75455.921875 489.38037109375 457025.71875 501.3801574707031 403245.53125 519.3909301757812 2666546.75 519.41552734375 132590.90625 537.4014282226562 16385237.0 538.4042358398438 371026.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNR PEPMASS=537.401138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNR SCANS=3182 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-03di-3900320000-da88233ce1f19f642a17 MS2_EXPLAINED_INTENSITY=0.8777 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06988525390625 16318.654296875 57.7101936340332 28358.408203125 57.848140716552734 8236.58984375 57.86958312988281 6821.75830078125 59.244476318359375 7440.6044921875 59.71139907836914 38344.6875 65.39420318603516 7151.63134765625 67.05431365966797 10766.203125 68.04949951171875 35022.29296875 69.04476928710938 9207.8212890625 81.0448226928711 40560.03125 82.05259704589844 19672.87109375 83.0587387084961 13235.130859375 83.0604248046875 603891.625 88.40586853027344 7672.1962890625 93.04478454589844 477143.46875 95.06044006347656 221759.390625 95.08565521240234 12737.89453125 98.51240539550781 8296.9150390625 99.05524444580078 9745.0380859375 103.55841064453125 7721.66162109375 104.86910247802734 7346.44873046875 110.06501770019531 7948.8623046875 110.06613159179688 12417.240234375 110.07127380371094 4291177.5 111.05540466308594 22973.509765625 111.07471466064453 10179.1552734375 113.50550842285156 7590.63916015625 114.15991973876953 6489.244140625 116.03468322753906 7816.10400390625 118.1557846069336 6643.67333984375 121.03972625732422 8876.9404296875 122.07147979736328 9539.19140625 124.0870590209961 7800.275390625 124.43301391601562 7240.5126953125 128.66009521484375 6989.58740234375 136.89581298828125 8123.48095703125 137.27281188964844 6820.34716796875 138.06629943847656 11588.794921875 149.0450897216797 7253.68701171875 149.30967712402344 6938.28466796875 152.08201599121094 22793.640625 152.82627868652344 6899.29150390625 156.07687377929688 104611.2109375 157.13294982910156 6637.58740234375 165.37985229492188 6946.7490234375 179.09278869628906 19535.482421875 182.4825897216797 6447.8115234375 183.53770446777344 7481.90087890625 197.103759765625 9416.2802734375 207.0876922607422 9399.0888671875 208.18887329101562 7393.74951171875 221.01490783691406 8144.26220703125 222.0640106201172 7252.57861328125 225.09835815429688 88089.3125 243.10891723632812 83279.1171875 252.18093872070312 7606.22998046875 295.4100341796875 6792.25 299.0618591308594 10837.4560546875 299.2782897949219 7126.32080078125 356.5703125 8396.3505859375 382.33209228515625 8620.494140625 388.3697204589844 18376.638671875 404.2958068847656 7822.974609375 404.36376953125 583881.125 432.3586730957031 934843.875 433.3626403808594 15603.3037109375 450.36932373046875 58790.953125 501.38018798828125 17991.912109375 519.3906860351562 600869.4375 520.3943481445312 13376.2841796875 537.4013061523438 877459.75 538.4041137695312 9986.521484375 540.8844604492188 7831.416015625 566.0206298828125 6874.11474609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNS PEPMASS=484.37446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNS SCANS=2496 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001i-9611000000-062c4cddb29d4aa60383 MS2_EXPLAINED_INTENSITY=0.9786 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426025390625 49742.953125 56.049530029296875 34899.46875 57.05741500854492 3667.418212890625 57.069950103759766 26603.611328125 58.99951171875 3226.82470703125 62.500247955322266 3163.519775390625 64.56291961669922 2869.9169921875 66.59915924072266 3064.919677734375 67.0542984008789 7062.4716796875 69.07003784179688 4513.15966796875 70.06517028808594 12903.36328125 71.08556365966797 17081.3984375 72.080810546875 517928.46875 74.06015014648438 4966.00439453125 75.09130096435547 3026.37353515625 79.82523345947266 3341.066650390625 79.86125946044922 3247.797119140625 81.06990814208984 6600.7763671875 83.06040954589844 199291.90625 83.08564758300781 6127.93310546875 84.04441833496094 706131.875 84.08086395263672 29986.73046875 85.02843475341797 11884.552734375 85.10125732421875 9066.123046875 88.07583618164062 14821.638671875 88.14395141601562 3324.121337890625 89.05973815917969 12759.548828125 91.4957275390625 2906.119384765625 95.08561706542969 12335.98828125 101.07100677490234 89281.6875 102.05500793457031 11429.3701171875 102.09139251708984 4144.19921875 107.04926300048828 13266.8203125 109.10135650634766 3046.53173828125 118.08645629882812 8135.02197265625 121.3328628540039 3010.31884765625 129.06588745117188 18828.82421875 129.10243225097656 21833.853515625 130.0500030517578 464961.5625 133.0861053466797 7144.81201171875 137.15118408203125 3425.205078125 138.09173583984375 3887.509521484375 147.07333374023438 5059.03564453125 147.07650756835938 638618.1875 162.33692932128906 3756.410400390625 175.67396545410156 3092.06396484375 183.11289978027344 20447.357421875 190.6345977783203 3639.407958984375 203.10472106933594 3413.23828125 204.27064514160156 3044.669921875 228.1345672607422 15022.255859375 229.11839294433594 22298.056640625 239.23715209960938 4922.53125 246.14512634277344 3398.00341796875 256.2565002441406 2166.656982421875 256.2637023925781 219201.8125 309.1265563964844 3064.363037109375 310.3107604980469 24937.046875 322.27459716796875 11759.765625 338.3050842285156 21410.78515625 339.3008728027344 24023.0390625 367.28277587890625 3104.186767578125 367.2956237792969 195875.796875 379.5509338378906 3349.200927734375 380.85980224609375 3715.703369140625 431.5005798339844 3841.57568359375 453.44091796875 3435.402587890625 484.3868103027344 4472.01416015625 512.2155151367188 3438.125732421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNT PEPMASS=484.374688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNT SCANS=2758 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9202100000-2883d76ed52ab40faac9 MS2_EXPLAINED_INTENSITY=0.9748 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543098449707 12655.619140625 57.069950103759766 62275.8125 58.449283599853516 3069.327392578125 58.592445373535156 3041.214599609375 61.07394790649414 2922.991943359375 63.79928207397461 3258.33935546875 64.3166275024414 3013.920654296875 67.0542984008789 30320.55859375 69.06995391845703 52866.40625 70.0288314819336 90490.859375 70.0652084350586 4482.43896484375 71.0855941772461 46050.67578125 71.25914001464844 3366.697021484375 72.45782470703125 2715.83154296875 73.0397720336914 4085.02099609375 73.17269134521484 2908.905517578125 74.02374267578125 4223.5341796875 81.06996154785156 36286.42578125 83.08565521240234 20001.40234375 84.08084106445312 32036.82421875 85.0396499633789 6289.10546875 85.1012954711914 24769.828125 86.09650421142578 244142.640625 87.05536651611328 547369.0 87.9894790649414 3169.278564453125 88.03939056396484 21809.27734375 95.08562469482422 42154.1484375 96.08097076416016 5766.63330078125 97.10130310058594 7442.94384765625 98.02373504638672 21989.005859375 107.04933166503906 27794.830078125 109.10133361816406 13736.02734375 110.02387237548828 20359.001953125 110.0713882446289 3514.398193359375 110.09654998779297 2876.145751953125 111.11689758300781 2954.671630859375 113.10739135742188 16489.85546875 115.0504150390625 26988.005859375 123.11697387695312 8352.3564453125 124.03955841064453 5544.69921875 125.13270568847656 4957.48046875 126.12700653076172 2910.3740234375 129.10244750976562 5034.43017578125 132.1020965576172 50070.578125 133.05868530273438 2767.828125 133.06100463867188 28632.291015625 138.0914306640625 22165.248046875 141.1025390625 16279.6494140625 146.7604217529297 2820.267578125 147.36367797851562 3232.559326171875 155.11810302734375 34145.14453125 159.4644775390625 2696.042724609375 165.1638641357422 3102.416015625 166.08644104003906 24373.255859375 183.1131134033203 28323.869140625 191.1009979248047 2833.99169921875 200.13938903808594 14025.646484375 212.0917510986328 3705.42138671875 221.22694396972656 5836.01220703125 229.11862182617188 6445.34716796875 239.23716735839844 78180.4765625 239.89552307128906 3350.489501953125 246.14512634277344 6097.75537109375 256.263916015625 13548.0810546875 299.0700988769531 3442.15234375 324.3263854980469 14619.798828125 325.28521728515625 44531.5 327.2038269042969 3673.427490234375 335.27044677734375 6841.69580078125 340.646728515625 2933.653564453125 352.3214111328125 8131.6201171875 353.2686462402344 2136.55126953125 353.28021240234375 236065.578125 421.3427734375 152393.046875 432.47979736328125 3127.681884765625 442.6466064453125 3218.611083984375 454.4332580566406 2814.70263671875 484.3361511230469 4385.7646484375 487.2505798339844 3050.16357421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNU PEPMASS=564.411888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)34-25(21-27(31)36)29(38)35-26(30(39)40)20-24-22-32-23-33-24/h22-23,25-26H,2-21H2,1H3,(H2,31,36)(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=OISNIGUZZBRLTM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNU SCANS=3146 ADDUCT=[M+H]+ EXACTMASS=563.40467 FORMULA=C30H53N5O5 SPLASH=splash10-03di-2910020000-c5e4b450ead441f312e4 MS2_EXPLAINED_INTENSITY=0.8405 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.71138000488281 140741.359375 60.820796966552734 134258.140625 62.7126350402832 532329.125 67.05431365966797 122566.7578125 68.04953002929688 215467.625 69.0699234008789 138584.390625 70.02879333496094 811294.125 71.08555603027344 188317.78125 81.04476928710938 387910.1875 82.05259704589844 215172.484375 83.0604248046875 3066998.25 83.0620346069336 170337.875 87.05533599853516 2737902.75 88.03939819335938 432868.25 93.04476928710938 2176248.75 95.06044006347656 3361113.0 95.08560943603516 165758.625 100.03929138183594 98177.640625 107.94007873535156 89677.7109375 108.05572509765625 272380.0 109.06360626220703 117632.9765625 110.06648254394531 112215.59375 110.0669937133789 125208.109375 110.07136535644531 31491202.0 110.1014633178711 82018.46875 111.05545806884766 190218.6875 111.07476043701172 143378.28125 111.18551635742188 83802.2734375 111.25797271728516 89363.5390625 112.08714294433594 89043.953125 112.53356170654297 88973.75 114.00733947753906 90630.75 115.14369201660156 84634.9296875 120.05574798583984 241308.6875 122.07156372070312 210299.59375 127.50597381591797 97836.9453125 128.3016815185547 118935.265625 136.05059814453125 889087.3125 136.08709716796875 222657.96875 138.0664520263672 129114.3359375 140.36363220214844 94648.6640625 146.63880920410156 94633.3203125 147.05532836914062 120411.40625 156.07684326171875 18162484.0 162.06629943847656 582713.25 163.09767150878906 134402.921875 165.07716369628906 430876.625 166.06141662597656 140183.921875 172.05056762695312 356387.0 176.9803924560547 85664.1484375 179.0931854248047 116561.015625 189.0772247314453 277965.65625 190.06124877929688 2834076.0 191.09292602539062 357142.40625 192.07693481445312 175838.3125 195.86033630371094 102526.796875 202.66285705566406 92474.7578125 207.0878143310547 1798830.75 208.0721435546875 140590.390625 218.0565948486328 151978.359375 224.1143798828125 138428.921875 225.09823608398438 341115.625 227.3853759765625 122767.609375 235.08265686035156 1364506.875 236.06671142578125 1006335.375 252.10955810546875 385795.28125 253.0933380126953 1169294.5 257.6518249511719 98188.2109375 270.119873046875 660952.5625 274.76226806640625 94054.671875 296.7772216796875 106988.5859375 432.35833740234375 217997.765625 439.85992431640625 93508.0234375 457.66546630859375 91142.3046875 462.0462646484375 93985.2421875 462.0694580078125 86062.1640625 502.4129943847656 95509.4140625 503.3961486816406 140891.5 533.4533081054688 92006.8203125 546.4013671875 2644323.25 547.3856811523438 3312130.25 564.412109375 12499414.0 565.4150390625 147681.203125 580.957763671875 91852.953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNV PEPMASS=564.41185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)34-25(21-27(31)36)29(38)35-26(30(39)40)20-24-22-32-23-33-24/h22-23,25-26H,2-21H2,1H3,(H2,31,36)(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=OISNIGUZZBRLTM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNV SCANS=3324 ADDUCT=[M+H]+ EXACTMASS=563.40467 FORMULA=C30H53N5O5 SPLASH=splash10-03di-3900220000-cfb3455c1598a92f807c MS2_EXPLAINED_INTENSITY=0.8641 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.71259689331055 50431.86328125 66.29254913330078 9913.046875 67.6265640258789 10237.9638671875 68.0495376586914 21294.060546875 68.79444885253906 8230.96484375 69.06986236572266 12710.939453125 70.02873992919922 13806.0185546875 71.08552551269531 16964.796875 74.0237045288086 11778.931640625 74.5449447631836 8913.935546875 75.86356353759766 9449.615234375 76.04181671142578 8658.4794921875 79.60671997070312 9646.8759765625 80.21000671386719 8089.09521484375 81.04473114013672 71476.4140625 82.05255126953125 32808.1875 83.05872344970703 15107.6083984375 83.06040954589844 683759.3125 83.08550262451172 14997.9091796875 87.05535125732422 46542.78515625 88.71051788330078 8327.240234375 93.04476928710938 498477.09375 94.5261001586914 9596.3955078125 95.06041717529297 251803.34375 95.08536529541016 11333.365234375 96.77438354492188 9384.74609375 105.17705535888672 9338.0654296875 110.0712890625 4575545.5 110.07638549804688 21561.173828125 111.05536651611328 34387.046875 120.05581665039062 9719.255859375 131.18508911132812 10195.5712890625 135.68270874023438 9025.7880859375 136.08694458007812 25952.1328125 138.0663299560547 13978.2353515625 144.9217529296875 8388.2255859375 154.41432189941406 8583.6259765625 156.07684326171875 355865.15625 157.32847595214844 9170.419921875 162.0664520263672 15355.2685546875 166.06101989746094 11350.6337890625 181.10842895507812 20430.857421875 189.07708740234375 9467.041015625 190.06117248535156 48147.984375 207.0877685546875 41036.8671875 210.0157470703125 8789.8359375 212.94570922851562 8740.31640625 225.098388671875 8805.7685546875 227.8437042236328 9087.4208984375 235.08265686035156 26236.68359375 252.1094207763672 27763.236328125 253.09339904785156 20565.017578125 270.11981201171875 49466.91796875 292.4456481933594 10109.60546875 351.2556457519531 8956.6025390625 388.36798095703125 12527.794921875 404.3490295410156 8571.1396484375 404.36370849609375 517998.21875 404.38092041015625 21179.2578125 419.0287780761719 9150.45703125 419.07330322265625 9440.90234375 427.1601867675781 9777.2734375 432.3586120605469 1027216.0625 433.3613586425781 20642.7734375 450.36962890625 40372.47265625 463.1582336425781 9530.1298828125 502.57769775390625 11158.447265625 518.6294555664062 9486.671875 546.4017333984375 144717.21875 547.3858032226562 105749.96875 564.412841796875 990005.5 565.3936157226562 75430.9453125 565.4208984375 15622.1171875 579.1803588867188 8699.66796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNW PEPMASS=540.437073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNW SCANS=4103 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-008a-8901000000-c1aa1edb051ef1acf941 MS2_EXPLAINED_INTENSITY=0.969 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.41230773925781 14472.0224609375 59.18916320800781 13231.49609375 62.145103454589844 12053.3291015625 63.284366607666016 12765.119140625 67.05422973632812 22986.173828125 69.0699234008789 18534.17578125 70.065185546875 385716.9375 71.06852722167969 46652.90625 71.08558654785156 33392.9140625 72.07894897460938 14421.23046875 72.07916259765625 13135.8583984375 72.08081817626953 1888861.5 74.09644317626953 15697.19140625 83.06040954589844 336713.9375 84.04443359375 2219333.25 84.080810546875 156632.078125 85.02849578857422 35852.41796875 85.10107421875 18595.9375 86.09635925292969 13713.6015625 87.05526733398438 24349.1015625 88.07575988769531 21807.107421875 95.0855941772461 24743.017578125 100.5373306274414 12226.6875 101.07103729248047 261153.484375 102.05513000488281 59369.03125 118.08647918701172 22203.568359375 129.06591796875 46602.4609375 129.1024627685547 96362.9140625 130.05001831054688 1847738.875 130.0862579345703 13960.4501953125 138.0914764404297 13754.5126953125 147.0733642578125 14917.330078125 147.07652282714844 2922650.0 147.1129913330078 26914.3984375 183.11297607421875 47195.1640625 191.52127075195312 14205.341796875 211.107666015625 16876.779296875 216.52476501464844 14428.240234375 228.13453674316406 30758.486328125 229.11843872070312 37543.34375 232.43325805664062 13215.2236328125 246.1451873779297 15488.1220703125 248.7764434814453 11625.57421875 258.9801025390625 11747.60546875 260.14886474609375 11832.865234375 265.31024169921875 14038.2548828125 277.1556701660156 12711.86328125 295.2995300292969 13604.0419921875 312.31488037109375 18389.146484375 312.326416015625 420781.4375 356.71087646484375 12108.203125 364.3566589355469 14672.6533203125 365.36187744140625 18311.626953125 366.3733825683594 53387.48046875 392.3523864746094 27841.736328125 394.36798095703125 76532.109375 395.3630676269531 29195.419921875 397.21484375 13545.841796875 423.3585510253906 410151.3125 423.37725830078125 17275.89453125 423.3951416015625 42772.98046875 457.6361999511719 17400.88671875 540.4736328125 86928.265625 542.2570190429688 13136.73828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNX PEPMASS=540.437342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNX SCANS=4271 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-000i-9200200000-45aa02f4d2f7f50fc06f MS2_EXPLAINED_INTENSITY=0.9446 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065189361572266 38888.3515625 63.44746398925781 22455.865234375 65.22132873535156 22760.91796875 67.05427551269531 156173.703125 69.06990814208984 292114.25 70.02877807617188 511570.90625 70.0651626586914 225077.546875 71.06848907470703 33820.70703125 71.08557891845703 271817.8125 72.08084106445312 88909.8203125 81.06989288330078 191889.09375 81.5533218383789 20713.517578125 82.65486145019531 23299.13671875 83.08555603027344 119752.203125 84.08084869384766 109855.21875 85.03974914550781 53892.8828125 85.10121154785156 156428.6875 85.67289733886719 23333.8984375 85.90276336669922 20292.5703125 86.09646606445312 1692568.5 87.05532836914062 3735396.0 88.03935241699219 129090.390625 95.08561706542969 280332.65625 96.04449462890625 24589.71484375 96.08084869384766 24697.4296875 97.03972625732422 45491.734375 97.10124969482422 146050.9375 98.02372741699219 81648.9453125 99.05542755126953 25074.166015625 102.091552734375 20670.509765625 109.10133361816406 147505.375 110.02373504638672 178471.34375 111.11695861816406 64469.29296875 113.10745239257812 88081.5078125 115.05039978027344 229352.75 123.11708068847656 101013.2578125 124.03947448730469 35881.9921875 125.13270568847656 36444.8671875 129.10240173339844 77037.234375 132.09915161132812 37760.4296875 132.10208129882812 320333.78125 132.8763427734375 19864.4765625 133.06088256835938 234725.03125 137.13265991210938 37998.0546875 138.09152221679688 111987.625 138.8014373779297 22089.98828125 140.38531494140625 22329.009765625 141.10240173339844 128640.6171875 151.14820861816406 31252.759765625 155.11795043945312 251541.546875 157.38388061523438 20710.75390625 158.63168334960938 22267.689453125 160.95928955078125 21633.830078125 166.08648681640625 150234.03125 167.0417938232422 20517.521484375 173.4800567626953 24078.83203125 180.48660278320312 23792.076171875 183.1129150390625 252025.296875 187.1078643798828 35492.1640625 194.9534149169922 21578.318359375 200.13954162597656 100206.0 211.93153381347656 21397.634765625 212.09193420410156 55217.1953125 227.32533264160156 21518.126953125 229.1183319091797 45951.5546875 234.23887634277344 23759.978515625 242.55117797851562 20442.9296875 246.14483642578125 58077.9140625 255.84239196777344 24590.294921875 259.46240234375 28913.33984375 277.2896423339844 58082.46484375 295.2996520996094 325718.3125 303.2272644042969 20016.822265625 312.32598876953125 99778.3046875 331.1041564941406 25865.408203125 364.35833740234375 33430.03515625 380.38934326171875 63773.73046875 381.3476257324219 269117.21875 390.770263671875 25955.58984375 408.38427734375 64270.0390625 409.3279724121094 24318.09765625 409.3427429199219 1454086.0 428.5579833984375 22192.990234375 459.3955993652344 38844.421875 467.3925476074219 21929.498046875 477.40533447265625 1057178.0 503.11737060546875 22818.3359375 511.1272277832031 21620.373046875 540.3848876953125 59623.8046875 540.4734497070312 121932.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNY PEPMASS=555.44776 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNY SCANS=2981 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-053r-9500040000-f9097a16aedecfb44c24 MS2_EXPLAINED_INTENSITY=0.7634 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.46250534057617 63737.265625 61.71664047241211 694174.875 66.0191421508789 60595.609375 67.05427551269531 416435.875 69.0699462890625 241491.203125 70.02879333496094 1336031.5 71.08560943603516 442071.59375 81.06990814208984 221424.46875 82.06519317626953 246984.078125 82.664306640625 64647.91015625 83.0855941772461 133622.96875 84.08080291748047 20518640.0 85.06486511230469 171287.546875 85.10125732421875 258997.25 87.05535125732422 5443776.0 88.03935241699219 1552962.125 90.66582489013672 66361.34375 94.06532287597656 77875.4375 94.22967529296875 58888.81640625 95.08566284179688 344912.875 98.0237045288086 200675.484375 101.10746002197266 264886.25 104.61052703857422 62433.7109375 106.5820541381836 65593.265625 107.46617889404297 63514.44921875 109.10137176513672 101643.3671875 111.09181213378906 660389.25 112.07583618164062 153869.953125 115.05027770996094 72907.625 124.81250762939453 61148.03515625 129.09799194335938 92731.828125 129.09878540039062 99561.1015625 129.10240173339844 7529267.0 130.08642578125 4287150.5 134.63565063476562 62496.62890625 136.07606506347656 108356.5703125 138.10275268554688 89591.8203125 139.0867462158203 436801.6875 146.2516326904297 62009.19140625 147.11294555664062 5160470.5 147.11691284179688 106439.21875 148.27728271484375 74938.2890625 148.33929443359375 61792.41796875 157.09738159179688 388686.8125 163.0867156982422 196843.328125 164.07058715820312 132884.734375 166.09759521484375 94140.34375 167.08126831054688 98226.5390625 180.11302185058594 111673.4140625 184.10833740234375 267062.125 198.1240234375 164194.078125 200.38026428222656 66890.9375 208.10818481445312 185475.390625 209.09219360351562 957618.375 226.1188201904297 799750.875 227.1026153564453 115807.25 227.38723754882812 69256.5703125 243.1457977294922 137424.5625 244.1293487548828 272288.78125 261.1562194824219 412113.09375 273.4013366699219 67234.3203125 284.7945251464844 90264.7265625 295.3001708984375 92954.578125 312.32659912109375 187386.125 378.3732604980469 214725.0 388.7285461425781 77515.96875 409.3426513671875 439286.0 441.40625 99925.1875 487.12652587890625 78330.703125 519.427734375 163139.5625 520.4110107421875 372221.46875 525.8778686523438 91428.96875 529.2428588867188 69591.4453125 537.4376220703125 369541.0625 538.42138671875 577276.5 555.3896484375 272474.40625 555.4482421875 15285838.0 556.451416015625 110347.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWNZ PEPMASS=555.447959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWNZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWNZ SCANS=3162 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-003r-9700230000-2fa28ee07a2625939901 MS2_EXPLAINED_INTENSITY=0.8482 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.74998474121094 22614.279296875 61.01061248779297 21062.818359375 61.71662139892578 116532.453125 67.05430603027344 111213.015625 68.06520080566406 21592.099609375 69.06989288330078 91326.890625 70.02880096435547 48239.59765625 70.06510925292969 53714.50390625 71.08556365966797 48915.35546875 73.02519226074219 23286.21484375 74.02365112304688 98007.5546875 75.15483856201172 19159.638671875 76.65017700195312 28528.068359375 81.06989288330078 46805.859375 82.06507110595703 37617.05859375 84.0775375366211 29856.66015625 84.07784271240234 31893.580078125 84.08078002929688 8085024.5 84.0849609375 22385.50390625 87.05536651611328 231139.1875 88.03931427001953 102056.890625 94.06522369384766 28804.28515625 95.0855712890625 64749.74609375 99.16069030761719 22010.564453125 101.10736083984375 131844.90625 109.10124206542969 21128.541015625 111.09176635742188 170131.59375 112.07584381103516 141032.265625 115.74653625488281 19566.904296875 124.48590087890625 19767.806640625 126.32365417480469 21819.01953125 129.09226989746094 24943.654296875 129.095947265625 31957.48828125 129.10235595703125 6680957.0 129.10794067382812 31248.4921875 129.10858154296875 31481.6640625 129.42623901367188 20651.693359375 130.08641052246094 141797.34375 133.06092834472656 274881.0625 138.6851043701172 20583.2109375 139.08676147460938 77012.1171875 146.65066528320312 21249.3125 147.11288452148438 152693.5 182.72259521484375 21484.8984375 199.1079559326172 29472.23046875 209.09234619140625 31142.181640625 226.1186981201172 31225.521484375 233.70010375976562 25062.919921875 243.14515686035156 23255.5625 261.1555480957031 98952.90625 262.1402893066406 26436.29296875 266.6173400878906 22048.25390625 287.36492919921875 23557.56640625 295.2573547363281 20966.953125 303.04791259765625 22670.833984375 312.3257751464844 23918.33984375 318.005859375 22001.251953125 355.7864990234375 20691.83984375 369.4482727050781 25824.388671875 378.373291015625 50796.9609375 380.53411865234375 20533.60546875 405.3839416503906 334107.84375 423.3947448730469 2571728.0 424.3983154296875 34407.04296875 441.40545654296875 78915.140625 459.7923278808594 20841.921875 485.6252136230469 19435.529296875 502.31292724609375 21005.388671875 537.4376831054688 113087.4765625 538.4212036132812 255227.59375 547.72607421875 21993.595703125 555.4481811523438 2668472.5 556.42919921875 152665.828125 580.50146484375 25904.49609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO0 PEPMASS=558.393616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO0 SCANS=3222 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-000i-9410200000-812a90fa7081f2d8d629 MS2_EXPLAINED_INTENSITY=0.9813 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070785522461 3696561.75 63.184452056884766 15592.1572265625 64.68344116210938 14658.1513671875 67.0542984008789 497499.625 67.05546569824219 31930.884765625 69.06996154785156 268329.59375 70.02880096435547 2262729.5 70.0652084350586 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115.05036163330078 516058.21875 121.10144805908203 16013.1201171875 123.11697387695312 241107.421875 124.03948211669922 426701.6875 125.07111358642578 179008.015625 125.13261413574219 103514.9296875 127.08676147460938 30041.71484375 128.05169677734375 14560.1064453125 129.10235595703125 108348.296875 130.0865020751953 20089.87109375 130.1057586669922 43876.23828125 133.03195190429688 1050537.5 135.0554962158203 48461.8203125 136.03944396972656 360384.15625 137.1326141357422 127086.7734375 137.91404724121094 15972.486328125 139.14842224121094 38809.09375 139.29620361328125 15778.658203125 139.6791229248047 14333.505859375 141.0657196044922 21727.845703125 144.065673828125 16137.66796875 147.11294555664062 23765.2265625 150.05845642089844 2816068.5 151.14828491210938 65512.12109375 153.06597900390625 909814.8125 153.07012939453125 23511.2265625 153.16372680664062 21904.70703125 154.05006408691406 41910.09765625 155.08154296875 55045.40625 157.06088256835938 262773.46875 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264.1015930175781 204696.90625 267.5180969238281 13665.8525390625 275.27313232421875 17244.73046875 277.2894287109375 219660.015625 293.2845458984375 84209.2421875 295.2998046875 1003255.625 311.8475646972656 14992.8505859375 312.32635498046875 339656.28125 313.3106994628906 17805.82421875 364.32086181640625 22660.947265625 381.3477783203125 765929.0 391.3324890136719 106816.8203125 409.3428039550781 3862871.0 410.3463439941406 73021.421875 425.402099609375 34044.890625 433.3427734375 212125.8125 447.35845947265625 540342.4375 448.6696472167969 16581.91796875 493.36370849609375 91701.703125 495.3618469238281 1481703.5 496.365478515625 28014.384765625 523.3568115234375 80956.515625 540.3824462890625 109899.03125 541.3671264648438 64686.33203125 558.4495239257812 208610.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO1 PEPMASS=558.39368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO1 SCANS=1582 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-0udr-9414100000-43bb05bfc3277d7ba0d7 MS2_EXPLAINED_INTENSITY=0.9459 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.30139923095703 2752.4892578125 60.073543548583984 2769.033447265625 61.010704040527344 110649.59375 67.05428314208984 10358.58984375 69.06996154785156 8234.263671875 70.02880096435547 57878.80078125 71.0855712890625 17349.923828125 73.47904205322266 3191.87939453125 75.66310119628906 2668.76025390625 81.06995391845703 13680.15625 81.93959045410156 2877.60595703125 83.08553314208984 7414.39697265625 84.0444107055664 3544.41357421875 84.0808334350586 5407.70166015625 85.10125732421875 8231.021484375 86.84426879882812 2848.518798828125 87.02638244628906 5009.0283203125 87.0528793334961 3646.718994140625 87.05534362792969 265200.84375 88.03939819335938 10397.0595703125 89.11042022705078 2954.527587890625 93.07003021240234 2948.707763671875 95.08557891845703 20384.892578125 97.10131072998047 5025.90771484375 98.02374267578125 3898.76953125 104.05297088623047 40207.21875 105.06998443603516 10596.412109375 107.16645812988281 3082.045166015625 109.10126495361328 9632.119140625 110.07150268554688 7052.56689453125 111.05537414550781 5922.29931640625 115.05036163330078 11084.1875 117.6827163696289 2751.189697265625 123.11693572998047 2827.61767578125 124.03948211669922 11335.1298828125 125.07120513916016 4272.8388671875 127.23775482177734 3424.138916015625 131.6531982421875 2721.439453125 131.76898193359375 2812.157958984375 133.0319366455078 20787.466796875 136.03948974609375 9429.7412109375 137.1328887939453 3179.3720703125 143.85560607910156 3463.632568359375 150.05844116210938 81875.7734375 153.06582641601562 15907.09375 157.06097412109375 8216.9609375 159.0589141845703 9680.009765625 160.58724975585938 2705.362060546875 171.0764923095703 5146.38671875 182.0450897216797 10468.4033203125 198.35423278808594 3033.647705078125 199.07154846191406 3316.98681640625 203.7451171875 2870.166015625 213.8108673095703 3706.921875 229.0645751953125 5624.0556640625 232.35418701171875 3268.290771484375 239.2371063232422 25788.896484375 247.07481384277344 9008.3681640625 252.29977416992188 2973.88720703125 256.2637634277344 12010.4658203125 264.1015319824219 4071.6650390625 269.0180358886719 2929.866943359375 292.560791015625 3025.46044921875 325.2851867675781 27304.73046875 329.4141540527344 3961.70849609375 353.259521484375 4297.0888671875 353.2801513671875 208457.9375 354.2834167480469 3871.982177734375 377.2798767089844 4040.86181640625 391.29571533203125 15088.9912109375 429.3070983886719 4403.70263671875 437.3006286621094 14006.0625 439.2991943359375 60100.578125 445.9897155761719 3148.567626953125 467.29449462890625 11027.9169921875 484.322509765625 3516.759033203125 502.3316650390625 5568.01123046875 558.4156494140625 4027.492919921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO2 PEPMASS=574.421265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(38)35-28(26-30(34)37)32(39)36-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=BLDHUTNIOFVFSG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO2 SCANS=4158 ADDUCT=[M+H]+ EXACTMASS=573.41417 FORMULA=C33H55N3O5 SPLASH=splash10-00di-3900000000-6bfb652dac512cfde188 MS2_EXPLAINED_INTENSITY=0.9581 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05425262451172 29977.107421875 69.06991577148438 24157.49609375 70.02875518798828 106516.7421875 70.0651626586914 84529.34375 70.60273742675781 7962.14306640625 71.06851196289062 14777.298828125 71.08553314208984 32479.408203125 74.02371215820312 114094.6328125 77.23250579833984 6628.85986328125 78.2276611328125 7158.9736328125 81.0699234008789 38450.82421875 83.08555603027344 20467.39453125 84.15502166748047 7629.58935546875 85.10122680664062 27461.89453125 87.05532836914062 804791.875 88.0393295288086 60509.7890625 91.05426788330078 55407.72265625 93.06996154785156 85690.0859375 95.0855941772461 60097.7265625 97.1011734008789 22690.943359375 97.1524658203125 8210.6015625 103.05430603027344 235988.859375 107.04939270019531 7465.89404296875 109.101318359375 19194.4921875 109.5724868774414 7841.126953125 111.1169204711914 15438.5361328125 115.05029296875 17180.521484375 115.43085479736328 8431.509765625 116.03433990478516 28419.8203125 116.71585083007812 7865.88525390625 118.08661651611328 10483.263671875 120.08087921142578 3041919.25 120.08654022216797 14815.9833984375 120.3605728149414 9050.625 121.08427429199219 21294.8515625 123.1170654296875 18168.689453125 125.13264465332031 8970.47265625 126.99378967285156 7526.99951171875 127.4813461303711 8355.9072265625 128.75222778320312 7187.662109375 130.0651397705078 14634.9306640625 130.8432159423828 7265.8193359375 131.04928588867188 21450.546875 133.06088256835938 667848.0 145.62136840820312 7350.15673828125 146.0602264404297 14596.4619140625 166.08641052246094 113352.15625 172.07589721679688 50824.765625 175.0866241455078 23624.90234375 182.06036376953125 19591.455078125 189.1024169921875 21651.390625 200.0707550048828 28161.056640625 217.09732055664062 32104.41796875 219.11279296875 10530.1552734375 245.0919952392578 23186.0546875 246.07652282714844 10195.3232421875 263.102783203125 22713.185546875 277.2892150878906 17622.064453125 280.1295166015625 24779.669921875 290.3425598144531 8663.1171875 295.29974365234375 61825.5703125 297.58941650390625 8490.6318359375 312.32623291015625 21922.4140625 338.3707275390625 7641.08203125 375.4977111816406 7590.59912109375 381.34783935546875 29155.31640625 384.85723876953125 7812.5107421875 402.91119384765625 8561.12890625 409.3426818847656 224599.796875 414.37322998046875 122291.5234375 442.36834716796875 99110.0390625 459.56756591796875 7304.36474609375 511.3898010253906 100267.125 558.88916015625 10486.2587890625 574.4185180664062 75950.84375 574.4589233398438 15202.232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO3 PEPMASS=524.405784 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO3 SCANS=3906 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-9002000000-e4d1612c5a521e519ecc MS2_EXPLAINED_INTENSITY=0.9094 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 71354.890625 57.0699348449707 169914.890625 57.31608963012695 36437.15625 58.0651741027832 74443.5 65.22429656982422 41704.625 68.04959869384766 73352.3828125 70.06233215332031 59167.59765625 70.06278228759766 62120.8125 70.06514739990234 19833864.0 70.06787109375 99266.890625 71.08560180664062 46829.6796875 76.70955657958984 39635.890625 77.99785614013672 42929.921875 81.06990051269531 108743.40625 84.04444885253906 354805.78125 84.0808334350586 721572.8125 88.28897094726562 36032.23828125 95.08553314208984 127775.703125 100.11898040771484 45044.04296875 101.10748291015625 57771.6015625 112.11210632324219 67403.171875 112.3172378540039 38172.43359375 114.66756439208984 44704.92578125 116.36941528320312 39485.0 117.24279022216797 40420.640625 130.0501251220703 49145.1484375 133.06085205078125 62455.328125 135.73048400878906 41555.5234375 147.1131591796875 45598.796875 162.0633544921875 39493.7890625 170.0448455810547 47428.90234375 171.90101623535156 39072.17578125 173.1287078857422 40785.04296875 189.04425048828125 39541.7109375 202.2128448486328 41192.0 205.00680541992188 44223.9375 212.10305786132812 47164.15234375 213.08709716796875 192073.875 230.1137237548828 269357.9375 246.91433715820312 42109.86328125 265.8621826171875 40973.546875 283.8837585449219 36880.19140625 350.3422546386719 169544.875 356.6322021484375 39559.6953125 364.3576354980469 2562660.75 383.3765869140625 45030.28515625 392.3526306152344 2052046.625 396.3475341796875 70622.125 415.112548828125 39370.27734375 506.43218994140625 134705.75 507.3450622558594 49102.71875 507.37969970703125 128786.6640625 524.4060668945312 869196.5625 524.4427490234375 803851.75 543.4874267578125 39769.953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO4 PEPMASS=524.405823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO4 SCANS=3564 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-6301090000-88f1646a602f9ee760be MS2_EXPLAINED_INTENSITY=0.5689 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 377832.84375 56.37559509277344 18092.865234375 56.40803146362305 8982.5673828125 57.01952362060547 8019.57470703125 57.033538818359375 67814.734375 57.06992721557617 289268.9375 58.065181732177734 293683.8125 58.26748275756836 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9257.6533203125 423.3950500488281 11036.16796875 435.3588562011719 15872.1748046875 461.3370056152344 16902.279296875 463.35284423828125 13200.451171875 478.4011535644531 34909.46875 480.4171447753906 10534.619140625 506.395751953125 26213.509765625 506.431884765625 82416.5859375 507.3795471191406 408854.78125 508.38482666015625 8835.3671875 524.3534545898438 31984.814453125 524.4060668945312 6589397.0 524.4404296875 333729.6875 524.475341796875 11777.6943359375 524.4840698242188 10376.0849609375 525.4092407226562 113526.890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO5 PEPMASS=514.385254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ser (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)29-22(20-24(28)32)26(34)30-23(21-31)27(35)36/h22-23,31H,2-21H2,1H3,(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=AKPDIGLLCLQUOP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO5 SCANS=1556 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9702020000-53e9a78e5ddd6f502334 MS2_EXPLAINED_INTENSITY=0.8391 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 10023.0068359375 56.04954528808594 43204.73828125 57.0699348449707 30531.5546875 57.07080078125 4368.42431640625 57.154075622558594 32040.673828125 64.1843490600586 5019.8935546875 67.05426025390625 38635.14453125 69.06993103027344 23659.35546875 70.06517791748047 19583.408203125 71.08560943603516 19439.80859375 76.98651885986328 5896.07666015625 78.27205657958984 4922.76220703125 80.6114501953125 6509.96826171875 81.06999969482422 11152.9482421875 83.0604476928711 5694.40625 83.08557891845703 5506.60693359375 84.04444885253906 140335.390625 84.07752227783203 7140.35693359375 84.07781219482422 6106.73486328125 84.08080291748047 2047406.25 84.08413696289062 6819.74169921875 85.0648422241211 6486.12841796875 85.0842514038086 24541.0234375 85.10125732421875 6560.26416015625 86.67508697509766 5606.81689453125 90.28874969482422 4799.31494140625 91.86454010009766 4245.91064453125 95.04933166503906 8056.953125 95.08573150634766 22727.970703125 95.23712921142578 5178.3408203125 101.10747528076172 44595.84765625 101.6004867553711 5394.51025390625 102.05509185791016 56070.52734375 105.06993103027344 10680.8974609375 107.04034423828125 4667.26220703125 108.80463409423828 4979.13818359375 111.09188842773438 33947.0390625 111.11646270751953 4524.43603515625 112.07585144042969 35067.99609375 113.67318725585938 4939.7685546875 114.64173889160156 4659.61181640625 127.89974212646484 4843.2158203125 129.10238647460938 1624283.625 129.10792541503906 5959.9150390625 129.10862731933594 6011.701171875 130.0500030517578 20675.873046875 130.08645629882812 67414.1875 130.10572814941406 21356.201171875 132.2624053955078 4618.98095703125 132.333740234375 4919.50390625 133.38768005371094 4344.48095703125 147.0766143798828 23882.98828125 147.10955810546875 8575.3681640625 147.1129608154297 88814.7578125 148.06056213378906 24287.478515625 185.86196899414062 6067.83154296875 189.8346405029297 5111.63671875 195.11288452148438 9676.7373046875 211.8594970703125 4536.5751953125 238.25311279296875 5350.09130859375 240.13426208496094 7051.10546875 258.1449279785156 8213.259765625 259.1291809082031 6281.03076171875 276.1556091308594 30219.77734375 322.3099060058594 6225.0712890625 349.3218078613281 85909.2265625 367.33221435546875 547271.5 368.3353576660156 26426.244140625 385.3429260253906 19920.064453125 406.1075744628906 4732.42138671875 446.32586669921875 4864.92431640625 478.36383056640625 10882.705078125 496.37506103515625 46437.5546875 497.3583679199219 14452.6845703125 514.38525390625 747255.625 514.436767578125 8041.2041015625 515.3892211914062 8443.9833984375 529.1768188476562 5098.7265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO6 PEPMASS=528.400696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO6 SCANS=3433 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-03gi-9600170000-1f030adfdd79f5efa092 MS2_EXPLAINED_INTENSITY=0.8462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04956817626953 44244.66015625 56.71018981933594 84914.1015625 57.0699348449707 108682.625 58.715476989746094 27014.64453125 60.04444885253906 202151.625 60.05570602416992 19010.806640625 65.03870391845703 12577.5703125 67.05425262451172 50028.38671875 69.0699462890625 48014.4375 70.0287857055664 119342.71875 70.06520080566406 190422.6875 71.01284790039062 12204.1552734375 71.06857299804688 27582.970703125 71.08560943603516 118705.1875 71.43196105957031 11699.5634765625 74.02369689941406 16840.0390625 74.06011199951172 23384.515625 74.54667663574219 11289.7060546875 81.06993865966797 35176.67578125 82.06515502929688 28891.326171875 83.06035614013672 32468.0546875 83.08557891845703 27387.28125 84.04444122314453 495943.25 84.0808334350586 987282.875 85.10122680664062 43170.5546875 87.05535125732422 310580.6875 87.6197280883789 11805.203125 88.03937530517578 26221.044921875 95.08567810058594 80893.2890625 97.1011962890625 21408.859375 98.02374267578125 12620.7666015625 98.0599594116211 15427.8193359375 98.09658813476562 17399.212890625 100.05074310302734 28351.193359375 101.07098388671875 26376.4765625 101.39612579345703 12137.2451171875 102.05500030517578 46220.890625 108.04452514648438 28647.619140625 109.10123443603516 29806.578125 110.060302734375 12636.193359375 111.05538177490234 36186.609375 111.09172821044922 16464.83203125 111.11711120605469 14916.6279296875 112.08706665039062 28055.24609375 114.05508422851562 21357.828125 115.086669921875 19749.5546875 116.03436279296875 19294.662109375 116.07070922851562 51947.23828125 117.07418823242188 14757.4951171875 120.06562805175781 14284.626953125 125.07117462158203 38971.44921875 126.05501556396484 33303.26953125 129.06605529785156 16721.607421875 129.10240173339844 476470.21875 130.05003356933594 355254.5625 130.0863800048828 70628.9140625 134.86375427246094 13171.4375 136.03956604003906 86905.1171875 144.3362579345703 13073.1884765625 145.31243896484375 15575.8916015625 147.07662963867188 84645.59375 147.1130828857422 35724.6328125 153.06602478027344 37588.41796875 154.04998779296875 33624.04296875 157.06094360351562 42211.8046875 157.26905822753906 11548.6123046875 158.09255981445312 21999.90625 159.09597778320312 16956.2578125 161.82472229003906 12439.6025390625 164.0738067626953 16863.28125 164.88331604003906 12461.650390625 170.0448760986328 41987.73046875 171.07656860351562 138083.71875 171.22589111328125 11458.4033203125 175.1190948486328 29561.904296875 175.32223510742188 11978.9541015625 182.0448455810547 37617.69921875 182.24998474121094 13283.3486328125 188.92332458496094 10939.154296875 191.0130615234375 10655.076171875 199.0716094970703 100200.765625 199.10784912109375 12632.3720703125 202.2434539794922 10620.7705078125 208.50161743164062 19096.271484375 216.09803771972656 152715.96875 217.08203125 18838.703125 234.10824584960938 12534.9912109375 234.14537048339844 21172.96484375 249.6764373779297 12743.1904296875 295.2997741699219 31767.984375 308.3316650390625 21872.25390625 336.32666015625 138558.8125 342.45196533203125 11901.07421875 364.3209228515625 22151.90625 381.34808349609375 45589.1015625 409.3433837890625 35783.390625 423.39501953125 114075.2734375 426.1948547363281 11940.943359375 447.3592224121094 34674.90625 465.367431640625 20687.451171875 492.4166259765625 16334.8984375 493.3641052246094 235748.5625 510.3905944824219 1775522.75 510.4247741699219 95254.3671875 511.3729553222656 24201.404296875 511.3948059082031 16053.9326171875 528.399169921875 15753.32421875 528.4382934570312 898771.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO7 PEPMASS=528.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO7 SCANS=3606 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-01ti-9301160000-ba9dcf4a5d14240230ed MS2_EXPLAINED_INTENSITY=0.7209 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049556732177734 190048.625 56.710208892822266 37061.25390625 57.03354263305664 18849.30859375 57.05290985107422 15985.7177734375 57.0699462890625 137480.71875 58.065208435058594 98476.2421875 58.07328796386719 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391.3329772949219 11033.6943359375 405.2095031738281 10306.333984375 409.343017578125 211996.6875 421.3433837890625 15556.205078125 423.9842529296875 10959.96484375 434.3817443847656 8288.7666015625 447.3596496582031 12266.603515625 465.3689880371094 23983.11328125 482.3855895996094 17780.921875 493.36407470703125 123306.8125 510.3907775878906 813883.75 510.4288330078125 25089.896484375 511.3744812011719 84929.453125 511.39447021484375 15021.5009765625 528.3916625976562 1526195.75 528.4373168945312 90519.390625 529.3864135742188 8750.52734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO8 PEPMASS=613.432027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(41)38-30(25-32(36)40)34(42)39-31(35(43)44)24-27-26-37-29-22-20-19-21-28(27)29/h19-22,26,30-31,37H,2-18,23-25H2,1H3,(H2,36,40)(H,38,41)(H,39,42)(H,43,44)/t30-,31-/m0/s1 INCHIAUX=TXXINOMRICKOTD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO8 SCANS=3381 ADDUCT=[M+H]+ EXACTMASS=612.42507 FORMULA=C35H56N4O5 SPLASH=splash10-08fr-1900002000-f53f4c88a90159306ee4 MS2_EXPLAINED_INTENSITY=0.7831 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.9786148071289 131857.71875 67.23038482666016 143788.71875 67.25651550292969 159878.9375 68.04959869384766 285132.09375 68.15937805175781 1461443.125 68.4186782836914 134908.765625 70.65843200683594 150630.953125 78.76593017578125 141592.421875 81.04474639892578 270893.78125 81.06983947753906 146120.0625 81.0775146484375 156800.71875 82.05265808105469 332929.15625 83.06043243408203 4524576.5 84.0808334350586 187229.203125 91.05431365966797 5338590.0 93.04481506347656 3410206.25 95.05856323242188 229140.09375 95.06047058105469 3692316.25 95.0855712890625 217871.046875 107.04927062988281 444407.65625 109.87364196777344 173943.234375 110.0663833618164 142919.15625 110.06697082519531 202107.03125 110.07139587402344 52867712.0 110.0759506225586 186610.953125 110.07644653320312 197661.453125 112.08702087402344 216905.296875 114.83848571777344 139728.203125 117.62354278564453 157140.65625 118.06526947021484 272085.53125 119.04931640625 3349085.25 122.07115173339844 123698.6875 122.76968383789062 163363.625 133.95587158203125 130009.0546875 136.05075073242188 187570.0 136.0758514404297 14165725.0 136.0797576904297 200857.78125 136.0806427001953 174900.953125 138.0663299560547 276808.125 142.0764617919922 121625.4296875 148.0761260986328 134509.171875 156.07333374023438 223082.1875 156.07687377929688 47322996.0 157.08023071289062 184516.59375 160.80982971191406 126323.4296875 166.06124877929688 414074.8125 197.7635498046875 163743.75 222.7251434326172 162571.296875 228.11329650878906 674842.125 252.91378784179688 150313.78125 267.5854797363281 142275.859375 273.134765625 182477.796875 284.10321044921875 301469.5 301.13031005859375 644008.25 302.1133728027344 156574.625 317.9082336425781 127953.765625 319.1404724121094 1319416.75 320.1110534667969 143835.828125 351.33660888671875 143560.6875 353.7464294433594 134414.296875 363.337646484375 190081.71875 404.36444091796875 250883.859375 432.3589782714844 231171.453125 461.5495300292969 154801.53125 503.9358825683594 152534.15625 524.5785522460938 147383.421875 551.434326171875 196476.328125 595.4224853515625 1890740.625 613.4326171875 32997038.0 613.4976806640625 234277.46875 614.43701171875 369939.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWO9 PEPMASS=613.432134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(41)38-30(25-32(36)40)34(42)39-31(35(43)44)24-27-26-37-29-22-20-19-21-28(27)29/h19-22,26,30-31,37H,2-18,23-25H2,1H3,(H2,36,40)(H,38,41)(H,39,42)(H,43,44)/t30-,31-/m0/s1 INCHIAUX=TXXINOMRICKOTD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWO9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWO9 SCANS=3183 ADDUCT=[M+H]+ EXACTMASS=612.42507 FORMULA=C35H56N4O5 SPLASH=splash10-052r-9710600000-9c21e340acee4fe43763 MS2_EXPLAINED_INTENSITY=0.8341 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05433654785156 119625.0 69.0699691772461 62909.07421875 70.02881622314453 530507.875 70.06521606445312 38721.75390625 70.98126220703125 14901.4970703125 71.0855941772461 146136.890625 74.06007385253906 23691.314453125 80.52397155761719 15244.796875 81.0699691772461 162439.6875 82.02889251708984 39773.28515625 83.06043243408203 132058.75 83.08560180664062 87564.7578125 84.04448699951172 23446.296875 84.06394958496094 21007.341796875 85.10122680664062 96961.609375 87.0263671875 42213.30078125 87.05536651611328 2835928.0 88.03936767578125 96516.8359375 93.0447769165039 78183.4921875 95.06034851074219 34741.58984375 95.08562469482422 195640.625 96.04454040527344 26773.78125 97.10128784179688 43835.48828125 98.02388000488281 84766.15625 102.0550765991211 59394.42578125 104.05298614501953 465414.0625 108.04436492919922 25426.51953125 109.10134887695312 73681.0234375 110.07145690917969 756220.5 111.05548858642578 69563.7421875 111.0684814453125 23954.091796875 111.07478332519531 106199.6640625 111.11702728271484 51726.68359375 115.05047607421875 114525.46875 116.16838836669922 17691.111328125 123.11697387695312 53686.45703125 124.03946685791016 107048.921875 125.07105255126953 48894.78125 133.03199768066406 297334.40625 136.03952026367188 138052.6875 137.13267517089844 45332.89453125 150.05850219726562 822839.25 153.06610107421875 226505.625 154.0499725341797 23395.044921875 155.0816192626953 20827.611328125 157.0608367919922 75303.78125 159.05882263183594 117075.9140625 159.60105895996094 15743.279296875 170.09292602539062 39991.73046875 171.07656860351562 55794.5078125 174.9486846923828 16086.0380859375 181.3045654296875 15259.3525390625 182.0449981689453 102057.7109375 184.0429229736328 21787.9453125 199.0713653564453 37778.1328125 205.06448364257812 32594.43359375 212.0167999267578 14611.6982421875 218.0963134765625 32234.73828125 220.30337524414062 15667.5634765625 227.037841796875 16258.3701171875 229.06430053710938 47677.54296875 230.0489044189453 26436.361328125 247.07528686523438 72020.6484375 251.77464294433594 16349.048828125 264.10174560546875 45703.51171875 277.28973388671875 53735.39453125 295.29998779296875 309709.375 312.3263244628906 96420.0625 339.015869140625 16204.8681640625 366.10736083984375 15968.505859375 373.18048095703125 15801.66015625 381.3478088378906 261113.921875 391.3327941894531 42272.05078125 405.3677978515625 56045.70703125 409.34295654296875 2213362.75 409.3615417480469 27707.2265625 432.359375 40995.05859375 433.3446044921875 23050.416015625 433.36187744140625 142373.765625 434.7955017089844 16785.03125 447.35858154296875 115196.1796875 493.363525390625 102619.21875 495.36199951171875 690034.75 505.9950866699219 15608.7734375 507.2615966796875 18296.775390625 510.390869140625 60083.22265625 523.3570556640625 94739.6171875 540.3836059570312 29502.42578125 541.3672485351562 35005.19140625 558.39453125 45446.5625 568.8986206054688 16166.7197265625 614.4397583007812 143933.171875 614.4717407226562 136403.984375 628.6834106445312 16301.525390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOA PEPMASS=630.45874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(41)38-30(25-32(36)40)34(42)39-31(35(43)44)24-27-26-37-29-22-20-19-21-28(27)29/h19-22,26,30-31,37H,2-18,23-25H2,1H3,(H2,36,40)(H,38,41)(H,39,42)(H,43,44)/t30-,31-/m0/s1 INCHIAUX=TXXINOMRICKOTD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOA SCANS=3349 ADDUCT=[M+NH3+H]+ EXACTMASS=612.42507 FORMULA=C35H56N4O5 SPLASH=splash10-0ue9-6900300000-ec2f18faa9fa511b60df MS2_EXPLAINED_INTENSITY=0.7394 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05426788330078 44948.42578125 71.08560943603516 60055.2265625 81.0699234008789 40329.0625 83.06039428710938 83527.71875 83.0855484008789 44289.86328125 84.04442596435547 5702332.5 84.080810546875 69348.6484375 85.02849578857422 203385.3125 85.04146575927734 88853.1484375 85.04778289794922 792779.5 85.05032348632812 28692.0859375 85.1012954711914 28540.880859375 87.0263442993164 106331.0 95.08563995361328 76457.3359375 96.0889663696289 30910.095703125 101.071044921875 40500.01171875 102.05506134033203 4132011.0 103.05206298828125 42302.15234375 103.05841827392578 512612.6875 104.05294036865234 892476.75 105.05635833740234 119306.8203125 105.82176208496094 20904.099609375 106.04827117919922 25984.9140625 109.10115814208984 33244.828125 110.6961441040039 21609.814453125 114.07099151611328 24118.787109375 117.53347778320312 24770.400390625 118.29744720458984 21741.203125 119.99544525146484 22573.64453125 126.34593963623047 23786.353515625 127.65843963623047 23146.443359375 130.04995727539062 69604.8359375 133.0319366455078 736103.875 134.03529357910156 85242.6484375 150.05845642089844 2100271.25 150.56008911132812 27137.6015625 151.05792236328125 58850.359375 151.06170654296875 322368.96875 151.06527709960938 33972.65234375 152.05421447753906 34832.5703125 161.9710235595703 20847.2734375 167.08157348632812 142219.21875 168.08523559570312 74527.875 203.20053100585938 21706.734375 213.08712768554688 87069.9921875 214.09059143066406 44639.84375 233.09561157226562 27626.501953125 236.58546447753906 23459.828125 243.63436889648438 20568.93359375 244.75177001953125 22758.021484375 261.0909423828125 91330.3515625 312.3268737792969 90332.2578125 313.33001708984375 31162.025390625 354.4154052734375 22429.099609375 396.34808349609375 110433.03125 397.35089111328125 251728.765625 423.3589782714844 81119.9609375 424.34259033203125 1000710.1875 425.3459777832031 2636749.5 526.3932495117188 177824.796875 574.3986206054688 28669.078125 622.143310546875 24929.76171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOB PEPMASS=590.416382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(39)35-28(25-30(34)38)32(40)36-29(33(41)42)24-26-20-22-27(37)23-21-26/h20-23,28-29,37H,2-19,24-25H2,1H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=JXZQPCIFKYHOAD-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOB SCANS=3582 ADDUCT=[M+H]+ EXACTMASS=589.40909 FORMULA=C33H55N3O6 SPLASH=splash10-000i-9610110000-6c54e45ba8ada763515a MS2_EXPLAINED_INTENSITY=0.9662 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0542984008789 60193.30078125 69.06999206542969 26389.515625 70.02881622314453 191297.65625 71.08560943603516 63394.37890625 72.66058349609375 4434.75830078125 74.02375030517578 4996.53955078125 77.50827026367188 4459.79638671875 81.06993865966797 73922.5703125 83.08561706542969 41754.95703125 84.08080291748047 13240.8876953125 85.03974151611328 51860.0703125 85.10121154785156 32495.064453125 86.30187225341797 6276.7138671875 87.05535888671875 1097443.25 87.91572570800781 5979.4599609375 88.03939056396484 45101.09765625 89.05974578857422 7803.4326171875 91.05432891845703 111945.8515625 93.06988525390625 7031.41259765625 95.04925537109375 24307.576171875 95.08566284179688 84118.6484375 95.48809814453125 5049.9990234375 95.52104187011719 4998.7333984375 97.03972625732422 5587.82421875 97.10128021240234 38014.55078125 98.02367401123047 22522.16015625 98.91958618164062 4555.38037109375 99.05538177490234 22983.53125 103.05442810058594 5095.32177734375 106.04871368408203 7661.54638671875 107.04932403564453 102031.1015625 107.27349853515625 5429.943359375 109.10137939453125 30958.708984375 110.07147216796875 7336.03515625 111.11705017089844 17544.779296875 115.0503921508789 56326.84375 118.06525421142578 7681.14697265625 119.04935455322266 113272.2890625 121.06487274169922 12954.1435546875 123.04427337646484 101614.3515625 123.11693572998047 15031.3173828125 125.13256072998047 9406.04296875 133.06112670898438 9974.322265625 133.08595275878906 5164.3701171875 133.1194610595703 4796.96484375 133.89361572265625 4455.482421875 135.02780151367188 10196.548828125 135.0442657470703 25264.798828125 136.07591247558594 303662.125 137.13259887695312 15451.1552734375 145.06500244140625 30019.462890625 146.06024169921875 17550.775390625 147.04417419433594 35604.12890625 152.0543212890625 31677.951171875 155.70263671875 5267.8134765625 160.07579040527344 13595.1533203125 162.05528259277344 7869.119140625 162.09149169921875 6034.13232421875 163.08685302734375 6299.37939453125 165.05484008789062 90755.796875 170.06021118164062 10156.7841796875 172.2501220703125 5811.6318359375 173.05987548828125 7972.11083984375 182.08135986328125 206252.84375 188.07073974609375 75428.0234375 191.6548309326172 4927.33447265625 198.0553436279297 22167.052734375 205.097412109375 22079.791015625 210.56057739257812 5068.32080078125 216.0657501220703 32085.861328125 233.09243774414062 63092.609375 235.10780334472656 16146.9599609375 235.36361694335938 5471.00537109375 250.11911010742188 8349.0888671875 261.08746337890625 22271.15625 266.30902099609375 4720.349609375 277.288818359375 26426.744140625 278.1138610839844 7793.1455078125 279.09808349609375 17753.5390625 291.23284912109375 5692.75146484375 295.2998962402344 112347.3984375 296.124267578125 18301.28125 300.05474853515625 5596.37255859375 301.0473937988281 5023.43994140625 312.3265075683594 27146.056640625 380.3557434082031 5521.6298828125 381.34820556640625 61474.98046875 391.33233642578125 11259.5009765625 409.3429260253906 355507.59375 467.06158447265625 5657.181640625 499.3905944824219 18871.6328125 509.3751525878906 8803.0458984375 516.3707885742188 5282.92724609375 527.3848266601562 247359.375 541.8939208984375 4928.22607421875 572.4066772460938 8209.5703125 590.375244140625 64975.9453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOC PEPMASS=526.421448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(34)31-24(22-25(30)33)28(35)32-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=MQFHFLXWTIKKRM-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOC SCANS=4096 ADDUCT=[M+H]+ EXACTMASS=525.41417 FORMULA=C29H55N3O5 SPLASH=splash10-0079-9200200000-1f6963cf8db6b776ae03 MS2_EXPLAINED_INTENSITY=0.9039 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04956817626953 41007.3125 57.069942474365234 159472.59375 57.2646369934082 9080.7626953125 58.06520080566406 69109.5703125 58.48831558227539 11896.9453125 58.59880447387695 12951.2626953125 61.0107307434082 18383.619140625 62.04036331176758 10428.7607421875 63.503318786621094 9334.3671875 63.604408264160156 8595.7939453125 67.0542984008789 81446.6640625 69.06997680664062 55368.8984375 70.02881622314453 303472.28125 70.06522369384766 81137.6640625 70.32791137695312 10189.224609375 71.08561706542969 147279.9375 71.84675598144531 8590.3583984375 72.08084106445312 777250.5625 72.0827407836914 10601.7080078125 74.0237045288086 22826.4921875 75.13956451416016 8374.2109375 81.06993865966797 86655.8828125 82.06519317626953 21686.69921875 83.08566284179688 67279.6484375 84.04295349121094 14657.0205078125 84.0444564819336 105497.9765625 84.08082580566406 36637.34375 85.03973388671875 12776.923828125 85.1012191772461 86226.6953125 87.05535888671875 1967616.0 87.72200012207031 9266.056640625 88.03939056396484 77126.515625 88.07572937011719 10377.388671875 94.06524658203125 19949.27734375 95.08560180664062 140412.703125 96.08085632324219 19143.201171875 97.10125732421875 79424.4375 98.02376556396484 96752.15625 98.06023406982422 18188.357421875 99.09180450439453 35713.30859375 102.05511474609375 14282.685546875 104.05292510986328 10343.49609375 109.1013412475586 75757.953125 110.02383422851562 95143.9765625 111.11695861816406 41302.28125 115.05033111572266 88351.6171875 118.08645629882812 102742.296875 118.17713928222656 9604.69140625 123.11711120605469 36608.765625 124.07588195800781 40736.2421875 125.13270568847656 20926.087890625 125.28710174560547 10088.8935546875 127.08671569824219 63772.8828125 128.07078552246094 12735.052734375 130.05030822753906 12126.8681640625 133.0319061279297 16737.4375 133.0609588623047 100937.953125 137.13265991210938 24481.322265625 139.14820861816406 13709.5654296875 141.10244750976562 213246.78125 148.8699951171875 8715.2314453125 152.0707550048828 113143.796875 169.09730529785156 99958.84375 173.09214782714844 22989.125 186.1240997314453 40544.01171875 190.85853576660156 8946.7314453125 198.07640075683594 36624.921875 206.80845642089844 8918.1123046875 208.71363830566406 9766.998046875 215.1029815673828 13775.0576171875 227.38710021972656 10325.4296875 232.12966918945312 58923.5546875 233.37118530273438 8770.734375 277.2894592285156 38466.4921875 295.29986572265625 180838.484375 307.9765625 8717.2919921875 312.3266296386719 28268.33203125 350.34210205078125 17796.767578125 366.37359619140625 18919.8046875 371.2852478027344 11451.03515625 381.3477478027344 114910.3828125 391.3319396972656 18440.244140625 394.36883544921875 27299.75390625 397.7804870605469 9149.2001953125 404.9566345214844 11471.9033203125 407.0648498535156 10132.134765625 409.328369140625 10135.0244140625 409.3428955078125 644972.5625 410.3458251953125 13474.9140625 412.92523193359375 10096.4970703125 445.3799743652344 14064.611328125 463.3738098144531 6408.61572265625 463.38970947265625 487062.75 463.41082763671875 12758.080078125 464.3933410644531 16344.6640625 467.04058837890625 9407.4384765625 526.392333984375 212241.265625 526.4580078125 32987.85546875 527.3883056640625 260629.15625 531.4363403320312 12484.1455078125 532.8053588867188 10019.541015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOD PEPMASS=557.379639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)30-24(22-27(35)36)28(37)31-23(29(38)39)20-21-26(33)34/h23-24H,2-22H2,1H3,(H,30,32)(H,31,37)(H,33,34)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=ILCZKBUQOOQJCO-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOD SCANS=3489 ADDUCT=[M+H]+ EXACTMASS=556.37237 FORMULA=C29H52N2O8 SPLASH=splash10-001s-9800000000-54459c20217b5d9ee371 MS2_EXPLAINED_INTENSITY=0.9427 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.69025421142578 13211.2626953125 59.71039581298828 14573.76171875 60.04440689086914 17297.82421875 61.18124771118164 12419.1015625 62.10746383666992 11846.4375 62.54802703857422 12313.396484375 67.05431365966797 49759.92578125 68.0495834350586 13767.482421875 69.06993103027344 32690.46484375 70.02879333496094 244499.09375 70.06515502929688 42096.25390625 71.0127944946289 13550.1943359375 71.0855712890625 70751.2421875 74.02369689941406 16848.765625 79.92420196533203 12971.8779296875 81.06990051269531 41776.3515625 84.04444885253906 2009314.125 84.0808334350586 163668.90625 85.0284652709961 60808.46484375 85.04776763916016 23323.720703125 85.08415222167969 16592.318359375 85.10121154785156 58023.21484375 85.15611267089844 13143.50390625 85.56269836425781 13493.4853515625 87.05532836914062 38265.0625 88.03936767578125 1779148.75 89.05976867675781 31589.66796875 95.0855941772461 66827.9765625 96.69178771972656 11936.36328125 97.03978729248047 12895.2578125 97.1012954711914 16583.740234375 97.88800048828125 14771.0380859375 102.05508422851562 899830.8125 105.0699462890625 21366.013671875 107.07139587402344 12802.0439453125 108.43782806396484 11933.3388671875 108.95577239990234 12432.7158203125 109.04249572753906 13420.724609375 109.10120391845703 23895.8125 114.24594116210938 11704.998046875 116.0345230102539 16447.705078125 123.79991912841797 13563.7626953125 125.07105255126953 18576.26171875 126.10150146484375 11595.5224609375 129.10238647460938 69026.84375 130.050048828125 716752.3125 133.06105041503906 22375.27734375 134.044921875 28698.86328125 136.0394287109375 177480.203125 136.71875 12537.5712890625 139.05035400390625 47260.109375 141.21731567382812 15189.1962890625 147.0767822265625 23070.23046875 148.06057739257812 2052833.875 153.06610107421875 16165.0087890625 157.06092834472656 46553.3515625 159.09202575683594 13680.23046875 164.03440856933594 28492.6015625 170.43919372558594 13462.4130859375 173.01522827148438 11617.5712890625 173.16171264648438 12640.109375 181.0609893798828 15039.2001953125 182.0450897216797 15742.6669921875 185.0557861328125 107310.75 203.0665740966797 18082.330078125 208.8604736328125 12600.767578125 217.08212280273438 25208.84375 218.0360870361328 13991.4296875 221.62066650390625 11929.3046875 228.0506591796875 20919.021484375 231.91664123535156 14378.62109375 239.85484313964844 13558.1484375 245.07684326171875 65127.640625 249.64749145507812 14198.78125 263.08746337890625 57756.3125 266.8077697753906 14657.443359375 293.8372802734375 13169.0341796875 295.45794677734375 15294.6279296875 359.06341552734375 14121.6474609375 365.3928527832031 15037.671875 367.38250732421875 15088.501953125 382.3319396972656 33814.91796875 396.3484191894531 14683.0390625 410.3269348144531 234200.25 413.781005859375 12185.978515625 419.696533203125 12194.482421875 424.3423156738281 111993.9375 424.398193359375 30471.310546875 425.3462829589844 12997.373046875 437.2835998535156 15543.9970703125 454.7920837402344 14235.677734375 493.3637390136719 28643.75 509.5742492675781 12917.37109375 514.3067626953125 12925.7900390625 557.411865234375 15422.693359375 557.4439086914062 96803.578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOE PEPMASS=565.395996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOE SCANS=3217 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-0900-2900030000-9ccbc8bf766d7bafda26 MS2_EXPLAINED_INTENSITY=0.7722 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82081604003906 55291.66015625 62.82200622558594 385646.5 63.65437316894531 46511.7734375 65.43438720703125 46982.03515625 66.82157135009766 47521.52734375 68.04954528808594 74749.4921875 70.02777099609375 58930.14453125 70.0288314819336 228941.59375 71.08560943603516 138274.375 72.87189483642578 55895.37109375 73.42829895019531 55637.00390625 80.53915405273438 45710.5078125 81.04476928710938 118735.9375 82.05270385742188 92779.5390625 82.58944702148438 44696.6328125 83.06045532226562 1257426.125 86.2975845336914 56071.91015625 87.05540466308594 118759.4453125 87.89788818359375 47820.40234375 88.03939819335938 1273345.375 88.3200454711914 48348.12890625 93.0448226928711 983051.4375 95.06048583984375 1288677.25 95.08565521240234 66326.1875 97.10121154785156 48093.90234375 105.28397369384766 54890.76953125 106.84724426269531 50833.6796875 108.05575561523438 90133.09375 110.0714340209961 15122480.0 110.10203552246094 50411.625 111.0554428100586 112766.8671875 111.06842041015625 51169.55859375 111.0748291015625 298780.8125 112.08707427978516 46689.12109375 122.07150268554688 81820.0 133.9466552734375 51511.44140625 135.5048370361328 52398.18359375 136.05064392089844 168609.6875 136.0872344970703 348893.28125 137.08229064941406 54843.609375 138.06637573242188 60218.60546875 142.43345642089844 56000.55078125 143.76380920410156 50240.1953125 143.88241577148438 57906.12109375 154.5634002685547 61230.66015625 156.07691955566406 9359463.0 157.08023071289062 186481.09375 162.0662384033203 136621.78125 165.0770721435547 164540.53125 166.0613250732422 160865.625 180.07688903808594 164420.03125 181.108642578125 63742.48828125 190.061279296875 547650.875 192.0767822265625 100874.9765625 207.08770751953125 393598.34375 208.07208251953125 98110.390625 221.7259979248047 61649.50390625 225.09837341308594 315663.875 227.38685607910156 61709.0546875 235.08291625976562 124936.71875 236.0668182373047 351105.4375 240.35003662109375 52781.26171875 253.0934295654297 764023.5 271.1040344238281 736933.25 292.7657775878906 50013.52734375 336.901123046875 48437.6953125 349.0087585449219 58060.98828125 363.3371887207031 51439.515625 404.3630676269531 108671.6875 412.82196044921875 47761.66796875 432.35894775390625 180923.34375 534.42578125 49082.78515625 547.3853149414062 1368214.25 547.40673828125 56911.015625 548.3895874023438 194875.890625 550.4447631835938 53008.5625 565.3958740234375 8517101.0 566.3997192382812 109047.2578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOF PEPMASS=565.395996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOF SCANS=3376 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-03di-2900220000-d1698fd29eb45e5fbaec MS2_EXPLAINED_INTENSITY=0.8402 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.82194519042969 144426.5625 67.05435180664062 16776.953125 68.04949188232422 59453.73828125 69.04479217529297 28851.802734375 69.45665740966797 18141.630859375 69.67890930175781 20982.787109375 71.08565521240234 25503.82421875 71.75358581542969 17051.5390625 81.04479217529297 129151.03125 82.05261993408203 56601.578125 83.06043243408203 1624225.25 83.06181335449219 17885.5 87.66133117675781 20683.185546875 88.03935241699219 51936.11328125 92.47616577148438 21231.533203125 93.04480743408203 1161709.5 93.27312469482422 20876.583984375 95.06045532226562 626315.9375 95.0854721069336 46230.90625 96.56906127929688 21496.009765625 105.0699691772461 30746.044921875 110.06378173828125 17576.228515625 110.06464385986328 18481.10546875 110.06624603271484 62469.10546875 110.0712661743164 11702031.0 110.07644653320312 23159.517578125 110.0774917602539 29034.62109375 111.05535125732422 56273.359375 111.07479858398438 95382.1328125 121.03973388671875 51681.48828125 121.5658187866211 17656.70703125 136.08714294433594 56124.53125 136.09161376953125 21723.572265625 147.5980987548828 17078.322265625 154.12338256835938 19874.630859375 156.07688903808594 444414.21875 156.08319091796875 21328.841796875 168.86715698242188 17987.513671875 181.10833740234375 35112.75390625 190.06134033203125 42141.1640625 207.0876922607422 19294.115234375 223.74696350097656 19280.6875 224.23931884765625 18284.078125 225.097900390625 21035.2265625 227.38589477539062 20203.279296875 236.0664520263672 19152.103515625 253.09320068359375 133554.640625 257.49835205078125 21619.55078125 271.10394287109375 332708.34375 314.25604248046875 21677.8828125 386.9919128417969 18566.32421875 388.3681640625 21662.23828125 404.3638610839844 1188716.375 405.3676452636719 27985.109375 432.3587646484375 2018397.375 433.3620300292969 60455.546875 450.36932373046875 73179.5390625 475.8609924316406 23053.826171875 491.12158203125 17406.875 547.3855590820312 287588.1875 565.3961791992188 3145470.0 566.399169921875 33964.28515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOG PEPMASS=547.385452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOG SCANS=3504 ADDUCT=[M-H2O+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-0002-2840090000-b0fda0582f745cdd5a8d MS2_EXPLAINED_INTENSITY=0.6057 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.820804595947266 131058.484375 63.084835052490234 7525.30126953125 64.87830352783203 7802.95263671875 67.05433654785156 20389.357421875 69.04487609863281 9287.9013671875 70.02881622314453 65790.046875 70.06523132324219 7028.8154296875 71.08560180664062 27881.650390625 76.59578704833984 6980.67578125 77.64176177978516 6393.16650390625 81.04479217529297 42381.9765625 81.06993103027344 16278.1396484375 81.80879974365234 6536.01513671875 82.05253601074219 11468.7109375 83.06045532226562 100594.328125 84.04444885253906 11461.6083984375 84.08084106445312 76527.4140625 85.1011734008789 10552.265625 85.4659194946289 6742.095703125 90.02885437011719 6561.6279296875 93.0448226928711 82669.0625 94.0526351928711 18217.46875 95.06047058105469 93230.265625 95.08560943603516 18887.83203125 96.06824493408203 9384.2431640625 99.0552749633789 20732.951171875 107.04927062988281 28595.310546875 107.0605697631836 11065.4248046875 108.05581665039062 10019.3876953125 109.03978729248047 16150.93359375 109.21086120605469 6492.962890625 110.0714340209961 1181603.0 111.05547332763672 18228.904296875 112.08708953857422 18980.587890625 119.06005859375 7270.71337890625 120.0558090209961 39706.6953125 120.08086395263672 22586.833984375 129.10250854492188 15170.2412109375 130.08628845214844 12162.3232421875 134.07138061523438 21012.890625 134.93057250976562 6453.02685546875 135.05543518066406 22236.23046875 136.05072021484375 580515.625 136.08726501464844 11440.0341796875 137.08233642578125 23611.888671875 138.233154296875 6922.2978515625 144.05563354492188 28807.1796875 146.07151794433594 10386.783203125 147.19857788085938 7635.93359375 156.07687377929688 103669.125 162.06629943847656 112103.6953125 163.05038452148438 21069.4453125 165.0771484375 37312.16796875 172.05067443847656 94883.921875 174.06631469726562 8089.22021484375 179.093017578125 36502.625 181.89276123046875 7021.607421875 189.07723999023438 43133.12109375 189.6035919189453 6867.73828125 190.06129455566406 528176.875 191.09292602539062 27097.23828125 192.0769500732422 22562.619140625 193.0133514404297 15844.923828125 193.08448791503906 8699.853515625 207.08786010742188 920345.3125 208.0905303955078 6391.26025390625 209.10379028320312 11257.0224609375 218.0561981201172 17789.0625 235.0828399658203 138267.453125 236.06680297851562 105014.328125 249.24378967285156 6791.4072265625 253.084716796875 14114.5859375 253.09341430664062 401288.0625 254.0965118408203 11321.3916015625 305.13873291015625 7850.03564453125 317.833984375 8720.828125 363.0406494140625 6716.23876953125 441.40509033203125 60862.0390625 442.86712646484375 7182.80615234375 449.5984191894531 8961.3427734375 483.368896484375 8248.7021484375 501.3806457519531 34087.9765625 529.3926391601562 34747.66796875 547.3858642578125 3239125.75 547.441162109375 26124.373046875 548.388671875 44628.88671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOH PEPMASS=541.421021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOH SCANS=4196 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-00ei-9200000000-2f2e0c3710b8bdbfa237 MS2_EXPLAINED_INTENSITY=0.9598 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.76634216308594 22576.041015625 58.8620719909668 20357.0234375 59.5203742980957 25388.296875 62.17529296875 23405.693359375 62.753746032714844 21961.04296875 64.10369873046875 20971.376953125 64.217529296875 21893.48828125 65.09363555908203 24939.96875 67.05423736572266 24903.390625 68.7222671508789 21747.5546875 69.06988525390625 56293.99609375 69.4455795288086 21409.787109375 70.06514739990234 674067.5 70.68085479736328 21464.294921875 71.0855712890625 80175.6328125 71.16094207763672 21092.1171875 72.08079528808594 3523112.75 73.08415222167969 32983.3828125 76.28380584716797 24444.03515625 81.06996154785156 40928.83984375 84.0444107055664 2901773.5 84.0807876586914 47104.08203125 85.02839660644531 90831.28125 85.10114288330078 43041.55078125 86.09645080566406 3349209.25 88.03932189941406 24679.1328125 95.08555603027344 45549.45703125 100.03607940673828 21214.505859375 102.05501556396484 2263265.5 105.54672241210938 24778.4609375 108.69625854492188 26640.005859375 118.08635711669922 282808.1875 119.30351257324219 22715.244140625 130.0500030517578 117610.421875 134.0448760986328 45984.9765625 138.77874755859375 21021.2734375 148.06048583984375 531399.8125 148.06411743164062 32550.884765625 154.5430450439453 23578.71484375 182.08883666992188 19848.59375 183.11312866210938 54643.765625 229.11875915527344 67708.5703125 247.12942504882812 42808.85546875 254.55960083007812 22902.390625 268.3768005371094 27174.44921875 279.87054443359375 24220.666015625 364.3589172363281 38392.85546875 366.3732604980469 227527.34375 372.0230407714844 23394.224609375 380.3887939453125 260438.234375 392.35260009765625 28325.404296875 394.3679504394531 220567.0625 395.3749694824219 24330.935546875 396.3480529785156 134020.046875 408.3834533691406 244212.515625 424.3422546386719 724342.875 424.35943603515625 33275.91796875 453.8066711425781 23494.361328125 477.86236572265625 21285.060546875 493.6307373046875 25465.908203125 541.4786987304688 50396.8359375 565.7228393554688 23934.705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOI PEPMASS=541.421143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOI SCANS=4348 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-00di-9001000000-5f9d7ee99e96515a8e14 MS2_EXPLAINED_INTENSITY=0.9622 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.64384460449219 29300.970703125 58.14524459838867 23795.0546875 60.071189880371094 21702.921875 62.104530334472656 24603.603515625 68.04960632324219 45710.52734375 69.06993865966797 100181.8515625 70.02880096435547 73342.7265625 70.05001068115234 25747.431640625 70.06233978271484 38516.73828125 70.0627670288086 35618.0625 70.06513977050781 11347885.0 70.06745910644531 47275.65234375 70.06788635253906 45715.01953125 71.0685043334961 32011.931640625 71.08560180664062 47396.57421875 72.0807876586914 69729.6015625 81.06986999511719 43858.8046875 84.04439544677734 78772.890625 84.08080291748047 72609.2265625 84.74807739257812 24691.205078125 86.09648132324219 1147002.875 87.05532836914062 50451.48046875 88.03935241699219 1104998.0 98.02371215820312 29324.603515625 102.05496978759766 76757.578125 109.10135650634766 31586.947265625 111.75611877441406 26744.69921875 113.1075668334961 33060.16015625 118.0617904663086 25462.556640625 130.0498809814453 45140.12890625 132.10203552246094 698307.75 141.10256958007812 42145.1640625 149.8579864501953 27331.69921875 171.58836364746094 27646.521484375 173.0922088623047 32449.505859375 173.5225372314453 27753.140625 188.67567443847656 25316.734375 190.156982421875 25943.373046875 201.12330627441406 48806.45703125 201.35107421875 25871.306640625 210.36875915527344 26372.345703125 224.0730743408203 27139.0703125 242.4789276123047 26092.138671875 247.1114044189453 226316.359375 310.5705261230469 25148.84375 337.97161865234375 25838.677734375 364.3422546386719 40327.26171875 364.3575744628906 1472707.75 392.3525695800781 1196387.25 410.32684326171875 194353.75 467.3834228515625 65665.1015625 477.4049987792969 31887.953125 485.34075927734375 38835.05078125 541.4031372070312 52923.86328125 541.4775390625 35713.9765625 548.9178466796875 26115.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOJ PEPMASS=556.431519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOJ SCANS=3262 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-0560-9600130000-b9a1529f24ebcdc69b17 MS2_EXPLAINED_INTENSITY=0.7986 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04444885253906 97639.6015625 60.05562973022461 202281.1875 61.825927734375 209635.640625 61.82719421386719 393643.3125 67.05432891845703 237022.234375 68.0495376586914 66508.109375 69.06989288330078 141219.578125 70.02880096435547 137111.265625 70.06519317626953 3586779.75 71.04920959472656 283718.8125 71.08557891845703 293842.625 72.0808334350586 328287.71875 74.02371215820312 89449.5546875 79.04688262939453 51549.09765625 81.06988525390625 165131.921875 83.08563995361328 58145.90234375 84.04448699951172 334951.3125 84.08082580566406 12730230.0 84.66221618652344 44940.66015625 84.74883270263672 52150.1796875 85.06484985351562 54705.48828125 85.0760726928711 73887.234375 85.08415222167969 80428.96875 85.10122680664062 152680.296875 86.01422119140625 44376.390625 86.31928253173828 48026.5234375 87.05534362792969 186872.0 88.0015869140625 45388.375 88.03932189941406 288056.375 95.0604248046875 361104.75 95.08558654785156 176591.109375 97.0761947631836 252599.3125 98.06002044677734 62280.8359375 101.10746765136719 235490.21875 106.05001068115234 105604.59375 109.10132598876953 71899.359375 111.0918960571289 157509.46875 112.07583618164062 145603.3125 112.08706665039062 1259550.25 113.07112884521484 171950.390625 113.59525299072266 44376.27734375 114.10275268554688 236345.796875 115.08676147460938 466029.09375 116.07081604003906 317455.78125 127.3701171875 56732.1796875 129.10240173339844 9796908.0 130.05020141601562 237561.625 130.053466796875 47328.453125 130.0865020751953 195853.59375 130.0977325439453 173044.328125 130.1058349609375 126914.90625 131.05352783203125 72412.96875 135.40963745117188 51915.0703125 140.24981689453125 46141.26953125 147.07655334472656 404903.78125 147.11297607421875 302795.84375 158.0926055908203 436024.625 159.07681274414062 66086.8671875 175.1192169189453 254010.703125 209.4054718017578 55654.2734375 227.10292053222656 65441.9921875 245.11387634277344 123860.1953125 250.4063262939453 55737.44921875 252.98297119140625 53392.1796875 261.0911560058594 55840.1015625 262.140869140625 186994.8125 264.63275146484375 50068.734375 272.0926208496094 44572.828125 291.13232421875 56860.609375 298.87640380859375 56056.09765625 312.3263854980469 229787.46875 350.3485412597656 46819.9453125 405.3843078613281 438903.875 410.3485412597656 67830.6640625 410.3654479980469 140947.125 423.3948669433594 2634826.75 424.40020751953125 138924.515625 434.3768005371094 82592.6484375 441.4073181152344 130519.546875 443.0353088378906 47000.625 451.40155029296875 265880.71875 458.9303894042969 54025.2890625 468.5202331542969 44279.85546875 469.4118957519531 413779.34375 538.4243774414062 153496.796875 556.3915405273438 189293.40625 556.3992309570312 141961.375 556.4456176757812 7977522.5 557.4461669921875 173273.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOK PEPMASS=556.431824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOK SCANS=3131 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-053r-9500040000-17051fd2a5c07b945927 MS2_EXPLAINED_INTENSITY=0.7406 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.17548751831055 31822.62890625 61.825984954833984 352813.1875 61.82712936401367 59697.984375 62.485843658447266 29339.40234375 63.2677001953125 35586.85546875 63.41261291503906 34624.8359375 67.05426025390625 216278.71875 68.74949645996094 33937.25 69.06995391845703 128524.796875 70.0288314819336 245080.9375 70.06517028808594 399355.5625 71.04912567138672 54086.25390625 71.0855712890625 293527.96875 72.08085632324219 42677.046875 75.07179260253906 31333.82421875 81.06990814208984 98412.15625 82.06513214111328 60807.05078125 84.07752990722656 30998.8828125 84.08079528808594 10242197.0 85.06488800048828 75995.9921875 85.084228515625 103758.4375 85.10126495361328 70261.2109375 86.63186645507812 31708.650390625 88.03935241699219 2417614.0 88.04117584228516 55710.48828125 94.06526184082031 40220.14453125 95.08560180664062 149498.921875 97.07604217529297 36452.0234375 101.10747528076172 154964.578125 102.09158325195312 42520.39453125 106.18025207519531 38183.45703125 109.10134887695312 46873.6015625 110.06023406982422 32371.591796875 111.09181213378906 228462.5625 112.07576751708984 73108.7421875 112.08698272705078 120341.3046875 115.08676147460938 49887.890625 116.07077026367188 33569.9375 121.64117431640625 28637.126953125 127.08678436279297 40092.24609375 128.07086181640625 62625.1953125 129.1023712158203 2640020.0 130.08641052246094 2755294.5 130.10569763183594 112193.640625 139.08676147460938 154631.40625 140.07069396972656 37548.89453125 147.11293029785156 2775077.75 147.11610412597656 29742.701171875 147.11688232421875 69559.6796875 157.09713745117188 139476.046875 158.09228515625 57371.609375 184.10829162597656 110919.34375 185.09188842773438 79863.921875 191.08880615234375 34286.98046875 200.37628173828125 33157.6875 205.36676025390625 36200.9453125 209.0922393798828 197871.5625 212.25534057617188 32225.599609375 226.1190185546875 166325.109375 227.10281372070312 62080.39453125 227.387451171875 38723.6015625 234.99842834472656 39525.66015625 244.12911987304688 100619.484375 245.11314392089844 64381.59765625 262.139892578125 315454.15625 312.3265380859375 38602.54296875 341.490234375 34510.25390625 358.162841796875 32101.974609375 359.8761901855469 34223.7734375 371.04461669921875 35597.6796875 378.3727722167969 54065.4296875 400.5452575683594 38370.0546875 410.3264465332031 42414.06640625 424.39794921875 109910.0 431.7925109863281 32200.14453125 441.4041442871094 60074.671875 469.41192626953125 50005.390625 487.3321838378906 35346.078125 520.4112548828125 43427.98046875 538.4217529296875 280331.59375 539.4246826171875 44149.03515625 550.6766357421875 42520.78515625 556.431396484375 7656137.5 556.4876708984375 50953.234375 557.4343872070312 65414.46875 583.6490478515625 40804.22265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOL PEPMASS=538.421377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOL SCANS=3957 ADDUCT=[M-H2O+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-00di-9001000000-2387c14172b70caa5296 MS2_EXPLAINED_INTENSITY=0.9287 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.6014289855957 24414.46875 61.01066589355469 37232.4296875 67.05415344238281 95919.9765625 68.04951477050781 274916.375 68.67979431152344 23426.384765625 70.04889678955078 70541.34375 70.05029296875 129157.1796875 70.05534362792969 45350.3125 70.05887603759766 47405.328125 70.05951690673828 29929.455078125 70.06244659423828 220977.28125 70.06288146972656 240317.34375 70.06382751464844 2044111.75 70.06498718261719 79986120.0 70.0675048828125 843189.25 70.06819152832031 420828.9375 70.06967163085938 89534.609375 70.0703125 48297.796875 70.0718994140625 96245.2109375 70.07402038574219 87994.8828125 70.0802993774414 230704.03125 71.06216430664062 61742.109375 71.06733703613281 38103.8125 71.06855010986328 777843.6875 71.0714111328125 34238.91796875 71.08558654785156 102750.96875 72.0718002319336 29238.447265625 72.08074188232422 101720.5703125 77.32781982421875 25008.552734375 81.06986236572266 55982.9140625 84.04431915283203 48991.296875 84.07933044433594 22905.41015625 84.0808334350586 398148.8125 85.08415222167969 39367.95703125 85.10110473632812 75492.0390625 88.139404296875 23697.7890625 94.37725830078125 20683.5390625 95.08551025390625 95642.3515625 95.70455169677734 22746.845703125 101.69982147216797 24508.828125 104.05279541015625 31935.3203125 110.96600341796875 23569.037109375 115.85370635986328 22974.94140625 118.76178741455078 22507.044921875 119.57101440429688 21547.52734375 122.97219848632812 24235.32421875 129.1024627685547 246806.6875 130.05007934570312 27867.158203125 130.0863037109375 28369.111328125 130.10560607910156 59481.84765625 133.5866241455078 20901.171875 147.11277770996094 29443.27734375 150.05838012695312 34924.25 153.10227966308594 131247.96875 163.09532165527344 23227.447265625 164.2689971923828 22180.064453125 170.89186096191406 22511.017578125 201.10580444335938 90095.4921875 202.51589965820312 25998.8671875 227.38595581054688 23427.44140625 237.65321350097656 27008.625 247.11129760742188 984285.875 255.00599670410156 23015.14453125 297.08447265625 26855.802734375 297.100341796875 48751.234375 297.1119384765625 29010.9453125 332.57391357421875 23610.189453125 332.96771240234375 21065.587890625 334.63360595703125 23695.056640625 336.6510009765625 24742.802734375 364.35760498046875 7262927.5 365.3614501953125 240966.796875 366.3631286621094 133264.875 383.8011779785156 24252.927734375 392.3525390625 5349227.0 393.3555908203125 128024.6640625 394.35919189453125 97806.796875 424.39825439453125 43860.19921875 436.1974792480469 26108.21875 472.4065246582031 22123.587890625 493.3999938964844 27614.734375 541.4034423828125 302590.40625 541.4774169921875 241750.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOM PEPMASS=559.37738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOM SCANS=3309 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udi-5900000000-6804983802a817105059 MS2_EXPLAINED_INTENSITY=0.9801 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04446792602539 6858.07373046875 61.010684967041016 1145681.125 62.01408004760742 9478.0810546875 67.05427551269531 93455.890625 69.06990051269531 45631.27734375 70.02877044677734 430095.1875 70.06519317626953 19103.05859375 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229.06399536132812 18901.921875 230.04830932617188 46181.078125 234.50308227539062 6086.533203125 234.6688995361328 5533.61181640625 247.07479858398438 75834.984375 265.07672119140625 11379.806640625 265.08538818359375 185934.375 295.2996520996094 20130.982421875 296.3033752441406 14909.451171875 311.4919738769531 6203.68603515625 368.35211181640625 12427.9912109375 382.3313293457031 67060.3203125 382.3486328125 11364.3896484375 409.34246826171875 19807.63671875 410.3267822265625 729802.75 410.3451843261719 56822.49609375 411.33026123046875 10470.47265625 426.40509033203125 6865.2744140625 433.342041015625 8908.5751953125 447.358642578125 33775.76953125 448.3606872558594 8617.2880859375 462.1206970214844 5596.54931640625 493.3636474609375 7066.8349609375 495.3616943359375 81867.015625 496.3639221191406 23981.658203125 523.3839721679688 6593.42041015625 541.3652954101562 6505.533203125 559.451904296875 89544.6171875 576.9501342773438 6965.40576171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWON PEPMASS=559.377625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWON USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWON SCANS=1656 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udi-7901000000-0dfd693f93333ac57379 MS2_EXPLAINED_INTENSITY=0.9067 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01069641113281 43264.828125 62.27159881591797 2704.427734375 66.75357055664062 3189.87060546875 67.79853820800781 2551.560546875 70.02777862548828 3154.24755859375 70.02877044677734 13838.0986328125 70.0652084350586 3737.792724609375 71.0855712890625 3521.448974609375 71.5328140258789 2870.099365234375 71.66484069824219 2635.462890625 74.20913696289062 2773.6298828125 76.45854949951172 3311.341064453125 79.45044708251953 3096.490234375 81.06995391845703 4643.7529296875 84.04446411132812 6879.60791015625 84.08087158203125 12879.7197265625 85.10123443603516 3507.2861328125 87.02633666992188 7399.66455078125 87.05535125732422 7689.13525390625 87.54937744140625 2850.84228515625 88.03935241699219 142739.6875 89.059814453125 9058.6171875 95.08560180664062 4739.13330078125 95.60979461669922 3075.3017578125 96.74956512451172 2747.9912109375 101.25987243652344 2711.4912109375 102.05501556396484 15415.3193359375 103.38905334472656 2682.55615234375 104.05294799804688 60074.66796875 110.65567016601562 2981.011962890625 111.05542755126953 4276.4365234375 115.8120346069336 2801.622802734375 121.38142395019531 2608.153564453125 124.03970336914062 3642.302490234375 129.10238647460938 11976.2373046875 133.03192138671875 43710.44140625 133.60609436035156 3239.525390625 133.98098754882812 3049.30224609375 140.07302856445312 2970.1689453125 147.0767822265625 3000.9521484375 147.6217041015625 3124.216064453125 150.0584716796875 194194.03125 157.06106567382812 5746.5048828125 159.05874633789062 4249.47802734375 171.07643127441406 3884.6376953125 214.52920532226562 3300.544677734375 254.2533416748047 3056.001708984375 265.08563232421875 7193.7744140625 296.66986083984375 3177.330322265625 326.2704772949219 3760.7294921875 354.26409912109375 42875.578125 354.2834777832031 3859.189208984375 367.331298828125 3963.917724609375 420.8916320800781 2931.4345703125 439.2986145019531 3697.896728515625 525.343505859375 3020.571044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOO PEPMASS=575.405334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=QMTYEMVGGGQWRU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOO SCANS=4188 ADDUCT=[M+H]+ EXACTMASS=574.39819 FORMULA=C33H54N2O6 SPLASH=splash10-00xr-3900000000-f7d9b74553f68c393c3a MS2_EXPLAINED_INTENSITY=0.9588 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 53797.8828125 69.0699234008789 20582.66796875 70.02877807617188 237836.9375 71.0855484008789 95804.515625 74.02371978759766 34355.08203125 74.02516174316406 15616.9248046875 77.03853607177734 19636.08984375 79.05428314208984 63017.36328125 81.0699462890625 39752.01953125 83.0855941772461 15631.16796875 85.10121154785156 43120.4765625 86.09650421142578 39468.36328125 87.05536651611328 59324.1875 88.03936004638672 2446713.0 89.04255676269531 18293.685546875 91.05429077148438 156683.484375 91.82968139648438 14297.296875 93.0699691772461 96798.0859375 95.04920196533203 43811.6796875 95.08556365966797 75206.6484375 102.61032104492188 14702.515625 102.61273956298828 18101.1875 103.0543441772461 487345.9375 104.05763244628906 18383.96484375 107.0492935180664 79223.7734375 109.10140991210938 32446.11328125 120.08091735839844 4945261.5 120.08647155761719 23710.740234375 121.08432006835938 178343.859375 127.33195495605469 14848.76953125 130.06536865234375 86655.0859375 131.0492706298828 137851.34375 133.06089782714844 93797.0390625 135.08126831054688 14790.3427734375 138.8716278076172 16835.150390625 144.0810089111328 40990.13671875 149.05987548828125 26039.671875 149.18838500976562 13981.95703125 150.1088104248047 15878.5029296875 166.05364990234375 26692.833984375 166.0863800048828 3015568.0 168.04913330078125 23918.958984375 172.07568359375 42178.66015625 175.08677673339844 90331.1640625 182.06005859375 35546.01171875 185.02528381347656 13982.669921875 189.1024169921875 29214.693359375 200.07081604003906 76409.8359375 217.0974884033203 30977.333984375 221.0917510986328 22153.390625 225.6947021484375 16771.111328125 231.27630615234375 15844.4306640625 235.10792541503906 69115.921875 245.09225463867188 35898.26171875 246.07620239257812 43210.3828125 263.1029357910156 36342.625 264.39007568359375 14115.2080078125 281.1134338378906 68307.015625 337.5779724121094 16871.876953125 350.64788818359375 15408.830078125 382.3310546875 19839.130859375 407.52178955078125 16092.4248046875 410.3268127441406 410334.75 411.33001708984375 30097.4453125 414.37310791015625 25949.275390625 437.06097412109375 18387.162109375 442.3682556152344 34032.8359375 511.38970947265625 42367.23046875 575.4029541015625 103671.65625 588.8636474609375 16176.4404296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOP PEPMASS=525.389771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOP SCANS=3871 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-00di-9001000000-ee8258679c93f07bd7e6 MS2_EXPLAINED_INTENSITY=0.9084 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06997299194336 95696.75 62.53203582763672 43627.2265625 67.05420684814453 46893.32421875 68.02565002441406 34463.21484375 68.04948425292969 130764.9296875 70.04953002929688 42040.30859375 70.0623550415039 92581.3984375 70.06275177001953 84611.8203125 70.06514739990234 18981052.0 70.06804656982422 32719.54296875 70.06857299804688 46631.984375 70.08015441894531 57589.1640625 70.53731536865234 37035.5390625 71.06854248046875 240400.453125 71.08563232421875 47919.5546875 73.09135437011719 34118.58203125 73.44794464111328 32004.59765625 84.0444564819336 179931.890625 84.08081817626953 115449.9375 85.10118865966797 45753.796875 95.08547973632812 44692.4609375 102.05513000488281 61760.453125 102.63622283935547 35111.59375 108.49945831298828 34120.33984375 118.21244812011719 36984.765625 120.71578979492188 33589.6953125 126.48277282714844 31732.833984375 127.19679260253906 35095.9375 130.05010986328125 73685.9375 182.9745330810547 38886.73046875 185.47402954101562 35082.80078125 187.8478546142578 36752.734375 195.17300415039062 40726.13671875 213.087158203125 125943.9765625 214.82070922851562 34111.63671875 231.0977020263672 415459.0 239.34080505371094 34346.328125 268.921142578125 36687.0859375 311.4039001464844 34294.79296875 314.6201171875 34937.25 324.2631530761719 35888.59765625 348.1371154785156 37080.53515625 350.3419189453125 40925.9453125 364.3576354980469 2246944.75 365.36102294921875 98653.9609375 375.97027587890625 38982.46875 392.35260009765625 1357428.625 393.35595703125 89451.9921875 409.8103942871094 34460.86328125 416.5322265625 38852.7890625 436.16851806640625 43944.19921875 470.1869201660156 34164.26953125 488.5509033203125 36156.75390625 507.4327697753906 35152.5078125 512.7560424804688 46146.875 525.389892578125 440602.71875 525.4105224609375 153737.78125 525.4456787109375 197971.171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOQ PEPMASS=525.390015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOQ SCANS=3668 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-004i-6200090000-d63c2acd61c254e6a469 MS2_EXPLAINED_INTENSITY=0.5035 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954147338867 234158.28125 57.0335578918457 68307.6328125 57.0699348449707 197157.09375 58.06519317626953 356788.53125 58.345787048339844 10329.552734375 58.37679672241211 175158.65625 58.37894058227539 12714.7490234375 59.049171447753906 13505.1455078125 63.90452194213867 7398.86962890625 64.33522033691406 8428.265625 67.05428314208984 73301.7734375 68.04952239990234 15654.3369140625 69.06995391845703 80782.484375 70.06515502929688 41195.80859375 71.08560943603516 125545.96875 72.0682601928711 15086.423828125 73.0760726928711 8748.453125 74.06010437011719 18015.580078125 75.04415130615234 45475.4296875 81.0699462890625 85988.1875 81.1807632446289 7926.13134765625 82.02879333496094 58085.53125 82.06517791748047 153933.375 83.06039428710938 15671.2421875 83.08560943603516 37365.20703125 84.04444885253906 1014525.125 84.08084106445312 90925.5625 84.16149139404297 7633.96435546875 85.02847290039062 58040.0703125 85.04786682128906 17142.130859375 85.08413696289062 13163.1220703125 85.10123443603516 62223.125 86.06010437011719 13683.158203125 91.0542221069336 9377.6904296875 93.06998443603516 10546.12890625 94.06524658203125 72268.1484375 95.08561706542969 91333.6875 96.04449462890625 15577.951171875 96.08084106445312 24506.75 96.68559265136719 8848.759765625 97.10128784179688 19335.91015625 98.06014251708984 9908.13671875 98.09652709960938 85697.40625 99.099853515625 17325.552734375 101.0710678100586 18415.923828125 102.05506896972656 145518.3125 106.84516906738281 8442.583984375 107.68751525878906 7071.79443359375 109.10128021240234 20950.70703125 110.06016540527344 62939.375 110.07135009765625 32201.84765625 112.07584381103516 52644.734375 112.96019744873047 7325.43798828125 122.06012725830078 65649.65625 122.49903869628906 8083.28662109375 124.07584381103516 38906.40625 127.00732421875 9008.1669921875 127.30467987060547 8204.6240234375 128.07080078125 72534.09375 129.10238647460938 15348.8984375 130.050048828125 239615.578125 131.05352783203125 12068.2099609375 131.0805206298828 8533.3544921875 137.85968017578125 8285.908203125 139.08677673339844 64617.70703125 140.07058715820312 27058.681640625 142.08633422851562 38982.17578125 147.0767059326172 11674.2861328125 148.0604248046875 70778.5546875 150.05506896972656 17645.14453125 156.06570434570312 87645.8984375 156.07672119140625 10817.89453125 157.09722900390625 17711.9140625 158.08126831054688 11523.765625 167.08151245117188 15810.7822265625 168.06558227539062 21300.587890625 170.04489135742188 72305.265625 174.07627868652344 95079.859375 185.0921630859375 43127.1953125 196.06063842773438 31388.15625 213.0873565673828 44391.3125 231.09791564941406 70471.3125 322.346923828125 48375.84375 334.34759521484375 16367.2392578125 337.33245849609375 9113.2041015625 350.34197998046875 240272.109375 351.3460388183594 10992.7373046875 352.3211364746094 61181.796875 371.29901123046875 8111.56982421875 378.33673095703125 39635.1796875 396.34735107421875 21723.24609375 397.3507080078125 13452.7412109375 463.66827392578125 9496.52734375 479.3835144042969 39971.48046875 481.3630676269531 11642.7353515625 507.3798522949219 101706.453125 508.3824768066406 27625.69921875 525.3370971679688 25471.78125 525.389892578125 4592200.0 525.4451904296875 189648.265625 526.3932495117188 45724.50390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOR PEPMASS=542.416687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 4) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOR SCANS=3344 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-00e9-8401090000-3141cefa13290d8c7f82 MS2_EXPLAINED_INTENSITY=0.5988 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.0651969909668 445886.3125 58.150821685791016 56108.75390625 58.27153396606445 556486.5625 59.859344482421875 56526.49609375 60.2727165222168 170001.453125 61.30308151245117 53227.16015625 67.0543441772461 239806.421875 67.13591766357422 51820.8203125 69.0699691772461 212880.671875 70.06509399414062 121781.8515625 70.59600067138672 52116.546875 71.0855712890625 249029.984375 74.06008911132812 1312877.375 81.06990051269531 194595.515625 82.065185546875 188946.046875 82.53380584716797 53222.30078125 82.78330993652344 56864.93359375 83.06037139892578 242809.3125 83.08558654785156 83185.953125 83.1797103881836 58332.7265625 84.04444885253906 1982839.375 84.08082580566406 8646087.0 84.08282470703125 70392.203125 84.0831527709961 74000.4375 85.1011962890625 148494.578125 86.09646606445312 164535.40625 87.05535125732422 80949.6484375 95.08558654785156 131624.0 97.10124969482422 73145.8203125 101.04281616210938 57642.83984375 101.07101440429688 122900.6328125 101.10743713378906 230681.3125 102.05503845214844 111703.515625 109.10137939453125 76306.9140625 110.06025695800781 60776.1328125 110.0965347290039 202770.3125 111.09174346923828 106100.078125 112.0758285522461 94167.7109375 112.11231231689453 358518.40625 124.07579803466797 86287.6171875 124.11231994628906 77896.078125 127.0866928100586 88663.4296875 128.07073974609375 259659.953125 128.10711669921875 67133.9453125 129.10238647460938 1595250.375 130.05007934570312 559532.1875 130.08639526367188 1288760.375 133.0609588623047 62590.61328125 139.08663940429688 68753.75 147.11294555664062 939281.125 155.1180419921875 329955.15625 156.10205078125 468068.1875 157.09742736816406 63942.91015625 167.11785888671875 141443.828125 170.08123779296875 184215.109375 173.1285858154297 161905.171875 179.13809204101562 57369.08203125 187.10787963867188 189253.625 212.1032257080078 183979.28125 213.08729553222656 469052.03125 213.12364196777344 169957.3125 230.15008544921875 324204.09375 234.56211853027344 51472.70703125 248.16087341308594 85276.234375 264.0239562988281 69300.6171875 312.3265686035156 124843.1875 322.346923828125 54230.08984375 344.2432861328125 69261.4921875 350.34210205078125 767967.375 350.71856689453125 54345.9453125 377.3526916503906 116326.5625 378.3358154296875 49060.8125 384.0311584472656 52151.171875 395.363037109375 144457.46875 396.3475341796875 955028.4375 415.34033203125 61409.16015625 438.3074951171875 50672.74609375 450.52142333984375 49277.22265625 472.7738037109375 55960.796875 480.41632080078125 127870.9375 498.06878662109375 56916.3125 506.4322509765625 1077981.0 507.3793029785156 429379.65625 514.9251708984375 60083.3828125 524.377685546875 51402.69921875 524.3822021484375 63062.33203125 524.4078979492188 451035.5 524.4425048828125 11762365.0 527.7161254882812 62419.9375 531.6536254882812 59781.6953125 542.4530029296875 3681006.25 547.415283203125 50452.12890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOS PEPMASS=542.416565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 4) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOS SCANS=3664 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-001j-7900020000-ca8c15fb9f46e32ddac2 MS2_EXPLAINED_INTENSITY=0.9033 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065216064453125 27018.8984375 58.26751708984375 19737.0 58.27149200439453 16574.63671875 60.272735595703125 23669.119140625 61.010746002197266 57734.17578125 67.0543212890625 20502.7109375 67.62653350830078 11363.48828125 68.04953002929688 19894.662109375 69.06993865966797 17421.92578125 69.19650268554688 11333.7099609375 70.0651626586914 54749.953125 71.06856536865234 29755.216796875 71.08555603027344 62426.0234375 71.77312469482422 9697.6025390625 72.32449340820312 9756.53515625 74.06008911132812 1195773.625 74.93732452392578 11202.9521484375 75.04422760009766 9649.3056640625 81.06989288330078 44054.37109375 82.065185546875 15686.302734375 83.06044006347656 128892.515625 83.08543395996094 19218.248046875 84.04442596435547 2045026.625 84.08082580566406 901559.375 85.02847290039062 22501.98828125 85.10124969482422 22389.181640625 95.08562469482422 69558.203125 97.1012954711914 18562.482421875 101.07103729248047 222556.015625 101.10741424560547 21891.640625 102.0550308227539 93926.484375 102.91451263427734 9660.359375 109.10124969482422 13729.61328125 110.09632110595703 10243.5087890625 111.0918197631836 17172.94921875 112.07573699951172 23180.755859375 115.6456298828125 10363.35546875 118.44512939453125 10579.0869140625 119.08164978027344 22957.765625 125.0708999633789 14343.234375 129.0659942626953 19174.8984375 129.10240173339844 388102.65625 130.0500030517578 1965628.75 130.0864715576172 124553.859375 132.6193084716797 9573.7783203125 139.08670043945312 14711.6650390625 140.07069396972656 12062.3896484375 147.07650756835938 2805441.0 147.1128692626953 132274.875 148.0799102783203 18412.29296875 152.65985107421875 11850.6083984375 156.06549072265625 16424.7890625 170.04501342773438 46930.1328125 185.0920867919922 12462.865234375 210.974609375 10348.107421875 212.1025390625 14878.8212890625 213.0873260498047 49128.53515625 216.9817657470703 11060.935546875 227.38900756835938 11131.6962890625 230.1135711669922 17358.8984375 230.1499786376953 17646.703125 231.0977020263672 23886.6484375 247.9747314453125 13252.4462890625 248.1239776611328 57187.40234375 299.7933349609375 10468.46875 300.2724609375 10892.173828125 302.73162841796875 11254.306640625 312.3262023925781 98244.375 350.34222412109375 33525.875 352.9300537109375 12670.1279296875 368.3526916503906 88809.1484375 378.3367614746094 62936.1015625 395.3634338378906 22638.3515625 396.3474426269531 130025.3359375 405.3843688964844 17639.318359375 406.33026123046875 25704.05078125 423.3586120605469 83265.4453125 423.37384033203125 11187.0341796875 423.379638671875 11248.4072265625 423.3946533203125 102680.7578125 506.4317932128906 24689.50390625 507.379638671875 50375.48828125 524.4058837890625 357032.5625 524.4423217773438 329476.0625 525.3901977539062 152118.546875 525.4119873046875 19669.080078125 542.3554077148438 12532.3603515625 542.45263671875 448197.96875 542.47705078125 21935.3671875 543.3887939453125 113183.109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOT PEPMASS=542.416565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 4) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOT SCANS=3563 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-0089-9500160000-a455f6d5419faf1c0163 MS2_EXPLAINED_INTENSITY=0.8022 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.47886276245117 15656.6572265625 58.065181732177734 98436.9453125 58.26750183105469 111719.7578125 58.271575927734375 47220.03515625 58.95591735839844 16752.81640625 60.055686950683594 29091.4453125 60.272769927978516 64381.8359375 64.7903823852539 16399.970703125 67.05428314208984 118253.8046875 67.83189392089844 15815.8134765625 69.06993865966797 76150.1484375 70.065185546875 129050.828125 71.06856536865234 21606.5625 71.08553314208984 89352.21875 74.06008911132812 649162.0 75.75165557861328 15348.0751953125 81.06993103027344 55441.1875 82.065185546875 45116.66796875 83.08560180664062 36726.90234375 84.04277801513672 33398.44921875 84.04444122314453 782374.8125 84.08082580566406 3707876.5 85.06488037109375 20466.033203125 85.08428192138672 23247.5859375 85.10124206542969 36525.55078125 86.64274597167969 18508.84765625 90.2287368774414 15592.3203125 94.0651626586914 20233.517578125 95.08560180664062 104284.0234375 96.08092498779297 32877.61328125 97.10116577148438 22256.84375 101.07111358642578 70792.2734375 101.10749053955078 77048.59375 102.05509948730469 32917.484375 102.30535125732422 17178.3515625 109.101318359375 27454.994140625 110.06026458740234 18487.083984375 111.09188079833984 54399.86328125 112.07585906982422 58323.80078125 112.11214447021484 29505.484375 114.22695922851562 15657.3310546875 114.5537338256836 15976.0556640625 116.07089233398438 16978.9453125 122.0600357055664 23864.787109375 123.11714935302734 20310.189453125 124.07589721679688 20841.564453125 128.07098388671875 29590.97265625 129.1024169921875 1996078.5 130.0500946044922 350160.8125 130.08642578125 332145.8125 138.5841827392578 16165.7890625 142.7113494873047 18981.9296875 147.0765380859375 104101.953125 147.1129150390625 294612.78125 152.41754150390625 16350.5732421875 156.0657501220703 57211.24609375 156.10215759277344 33769.41015625 158.09243774414062 24882.96484375 170.044921875 82439.28125 170.2434539794922 15899.7724609375 175.1193389892578 24782.025390625 187.1079559326172 32566.763671875 188.909912109375 18474.626953125 196.06072998046875 31286.0546875 200.32366943359375 19923.466796875 201.46664428710938 17718.658203125 221.1609649658203 18625.03515625 230.1503448486328 36707.0625 248.16087341308594 40306.765625 262.42266845703125 17405.23046875 306.5706481933594 17857.1953125 322.3474426269531 31151.578125 350.3421630859375 212944.703125 352.32171630859375 45193.76953125 352.3606872558594 16305.1796875 368.83953857421875 16661.78515625 378.3375244140625 38826.05078125 392.39654541015625 17900.25390625 395.3634338378906 60410.3203125 396.3475646972656 89833.8515625 405.3846130371094 67056.1171875 423.3760070800781 28409.650390625 423.394775390625 631806.25 506.4320983886719 92288.015625 507.3799743652344 60039.5546875 523.7349853515625 16679.6640625 524.4063110351562 2156799.25 524.4430541992188 773211.25 525.4096069335938 43922.875 525.7108154296875 17214.20703125 542.4535522460938 1729742.25 543.3829345703125 28188.095703125 543.4567260742188 30354.888671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOU PEPMASS=515.369263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)28-22(20-25(32)33)26(34)29-23(21-30)27(35)36/h22-23,30H,2-21H2,1H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=BPFXDZCXYUAXOG-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOU SCANS=3539 ADDUCT=[M+H]+ EXACTMASS=514.3618 FORMULA=C27H50N2O7 SPLASH=splash10-01pa-9201300000-0222c0633d15baa47fab MS2_EXPLAINED_INTENSITY=0.9031 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05435562133789 6004.1376953125 55.20363235473633 4355.64208984375 55.262237548828125 31083.060546875 55.48973846435547 4203.97998046875 56.00973892211914 5540.43798828125 56.049537658691406 11229.892578125 56.624183654785156 4687.205078125 56.69158935546875 4698.57568359375 56.92235565185547 4518.140625 57.06993865966797 53375.96875 57.964176177978516 4615.49169921875 58.06515121459961 7456.50048828125 60.044456481933594 631706.5 60.045814514160156 9399.8291015625 60.95314407348633 5010.52099609375 61.010650634765625 5243.6279296875 67.05428314208984 36611.73828125 68.04953002929688 12107.0859375 69.06995391845703 19621.275390625 69.77246856689453 4465.0712890625 70.02879333496094 112570.90625 70.06523895263672 5167.49560546875 71.01284790039062 6317.8896484375 71.08560180664062 35955.453125 72.73654174804688 4771.59228515625 74.02371978759766 49358.74609375 77.04685974121094 4109.98583984375 77.56072998046875 4346.482421875 79.24279022216797 5399.2373046875 80.46803283691406 4658.39599609375 81.06991577148438 34845.49609375 82.97379302978516 4451.30419921875 83.0855484008789 14176.5498046875 84.04441833496094 11178.54296875 84.080810546875 93751.03125 85.0344467163086 5796.73095703125 85.08415985107422 37745.8828125 85.10124206542969 19392.513671875 85.26724243164062 4407.39404296875 87.05535888671875 16421.861328125 88.03780364990234 4738.0673828125 88.03936767578125 744922.6875 90.66555786132812 4453.3603515625 91.07843780517578 4838.4560546875 91.10195922851562 4574.53369140625 91.84197998046875 5038.7373046875 95.0855484008789 33324.11328125 96.04444122314453 4717.47412109375 96.1081314086914 5567.93408203125 97.03966522216797 5783.7177734375 97.0761947631836 4348.1884765625 97.10125732421875 15444.4140625 98.02359008789062 4405.513671875 98.0965576171875 19808.484375 101.94036102294922 4533.615234375 102.7422866821289 4709.43115234375 102.9659423828125 4468.4453125 106.0500259399414 191725.265625 109.10138702392578 12420.7275390625 110.07139587402344 6559.63232421875 111.05549621582031 10189.44140625 112.03929138183594 4647.21923828125 114.9481201171875 4268.64794921875 115.0503921508789 8346.2421875 116.03440856933594 80074.53125 117.60774993896484 5024.99560546875 122.02387237548828 11009.548828125 123.04434204101562 5323.57080078125 129.10243225097656 36436.64453125 130.10577392578125 13874.8203125 131.1067657470703 5331.8662109375 133.0321044921875 6571.56640625 133.06089782714844 19932.08203125 134.0449676513672 96194.2109375 140.02743530273438 5740.85009765625 140.03445434570312 16377.9248046875 143.04527282714844 19019.98828125 146.6856231689453 5079.8603515625 155.93592834472656 5741.35595703125 157.06089782714844 25714.603515625 166.99179077148438 5028.45703125 175.07131958007812 6725.72412109375 185.05599975585938 11145.5634765625 203.06640625 117691.03125 215.57264709472656 5853.9990234375 221.0769500732422 30981.27734375 227.38531494140625 6189.03271484375 231.6155548095703 4434.27587890625 236.71951293945312 4387.20361328125 308.3312683105469 14912.2587890625 328.9222412109375 4846.07470703125 336.3265380859375 49463.83984375 343.72064208984375 4225.046875 352.3211669921875 14722.0390625 354.337158203125 29773.556640625 364.3215637207031 13525.28515625 364.3558044433594 4604.55322265625 366.3374328613281 14698.4013671875 374.9403381347656 5450.19482421875 382.3319091796875 104069.640625 383.3359375 6017.7080078125 401.5087890625 5515.97802734375 410.3266906738281 107887.953125 426.4043273925781 12150.47265625 451.3539123535156 10316.7216796875 479.3478698730469 23403.056640625 497.35888671875 656344.25 497.3769226074219 25097.130859375 498.3614196777344 13120.3173828125 515.3814086914062 26770.9375 515.4295654296875 6839.12939453125 515.4513549804688 34300.10546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOV PEPMASS=529.384705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)29-23(21-25(33)34)27(35)30-26(22(2)31)28(36)37/h22-23,26,31H,3-21H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=QDBWXIJGKXCKSO-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOV SCANS=3508 ADDUCT=[M+H]+ EXACTMASS=528.37745 FORMULA=C28H52N2O7 SPLASH=splash10-03e9-9601070000-23f537428fafa705b92d MS2_EXPLAINED_INTENSITY=0.8055 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.81951141357422 101083.5546875 57.03348159790039 26910.43359375 57.06995391845703 100353.3671875 58.06519317626953 105763.3671875 58.82057189941406 34613.97265625 58.82175064086914 34278.734375 59.06850814819336 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199.07164001464844 73713.3515625 202.38330078125 13005.6201171875 212.69224548339844 10519.2373046875 216.09762573242188 24130.0 217.0821990966797 151492.484375 235.09259033203125 32022.515625 239.77096557617188 11640.990234375 242.60435485839844 11005.6708984375 243.6151885986328 10417.2978515625 244.3080291748047 9345.357421875 280.8602294921875 11231.9697265625 282.427978515625 10294.58984375 286.6954040527344 9664.3349609375 298.5233459472656 9211.369140625 298.5354309082031 9558.9765625 308.3314514160156 33058.88671875 314.35003662109375 10482.265625 322.3468017578125 13310.6591796875 336.3264465332031 195576.28125 337.3297424316406 21528.189453125 350.34161376953125 49011.42578125 351.34527587890625 25708.953125 352.32110595703125 65607.3984375 352.3486022949219 15450.8486328125 353.32623291015625 11900.4521484375 364.3214416503906 13248.162109375 365.32562255859375 13340.107421875 382.3315124511719 26152.08984375 418.83380126953125 12645.650390625 424.3992614746094 13469.720703125 465.3692932128906 17749.8828125 493.36431884765625 48355.67578125 511.37451171875 2091260.875 511.426025390625 20018.04296875 512.378173828125 36025.3046875 529.3920288085938 715596.5 529.44091796875 47179.94140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOW PEPMASS=529.384888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)29-23(21-25(33)34)27(35)30-26(22(2)31)28(36)37/h22-23,26,31H,3-21H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=QDBWXIJGKXCKSO-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOW SCANS=3691 ADDUCT=[M+H]+ EXACTMASS=528.37745 FORMULA=C28H52N2O7 SPLASH=splash10-00di-9401010000-bb79e6a2678fd594a4ee MS2_EXPLAINED_INTENSITY=0.9478 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.2757682800293 11269.0458984375 56.819541931152344 34111.71875 57.033565521240234 24506.44921875 57.06999206542969 92802.765625 58.065181732177734 30410.072265625 60.04446792602539 154353.71875 60.67089080810547 15067.091796875 63.89566421508789 13868.0234375 67.05435943603516 30325.419921875 69.07003021240234 16373.05078125 70.02884674072266 115668.0390625 70.065185546875 45475.58203125 71.0855941772461 86391.671875 72.78514862060547 11363.9775390625 73.4575424194336 12304.4013671875 73.68354797363281 11833.3896484375 74.02374267578125 44468.46484375 74.06011962890625 1961899.375 75.57892608642578 13687.755859375 81.0699691772461 39887.46875 82.06525421142578 13509.97265625 82.16978454589844 12336.2822265625 82.77863311767578 12148.294921875 83.0856704711914 32894.39453125 84.04447937011719 328911.1875 84.08090209960938 30534.826171875 85.03968048095703 11498.90234375 85.1012954711914 44005.6328125 87.05545043945312 25280.142578125 88.03939819335938 1069199.75 90.47879028320312 11542.138671875 95.08560180664062 61355.20703125 97.10124969482422 16216.251953125 98.41468048095703 14001.27734375 102.05511474609375 366821.15625 105.06991577148438 20920.564453125 109.10140228271484 33054.37890625 110.870361328125 15259.892578125 111.0555419921875 15332.0830078125 113.37566375732422 13446.3935546875 116.0341796875 22653.18359375 120.06573486328125 691818.5625 125.07117462158203 15455.0263671875 126.05512237548828 17697.015625 129.0660400390625 14170.6083984375 129.56393432617188 13205.6875 130.0500946044922 298853.84375 133.03201293945312 12599.455078125 133.06094360351562 127930.234375 134.04498291015625 121201.953125 136.03955078125 12996.4658203125 142.05001831054688 18328.341796875 142.8611602783203 14623.482421875 147.47311401367188 12390.81640625 148.06060791015625 118632.59375 154.0497589111328 14367.7373046875 157.06105041503906 37397.87109375 168.3472442626953 13838.7041015625 171.0765380859375 47295.6484375 190.25523376464844 12993.2177734375 199.07171630859375 20021.3984375 211.50465393066406 12806.5966796875 213.88720703125 13303.828125 217.08213806152344 315987.09375 235.09291076660156 48282.34375 244.80055236816406 12648.5166015625 279.1402587890625 12393.3017578125 350.34228515625 23864.568359375 351.91387939453125 14495.4677734375 352.3217468261719 41094.3515625 368.35260009765625 353890.875 378.33746337890625 54183.53515625 382.331787109375 44935.8046875 396.34747314453125 280141.375 397.3509216308594 27335.216796875 410.3269348144531 163251.984375 424.3431396484375 37501.4375 427.3172302246094 12495.541015625 462.3476867675781 12737.150390625 493.3649597167969 29951.84765625 511.37469482421875 749524.625 512.3784790039062 19551.380859375 529.3871459960938 81361.921875 529.4396362304688 23760.513671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOX PEPMASS=591.400481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOX SCANS=3684 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-0019-4900000000-f7801eb53dc2011ae78a MS2_EXPLAINED_INTENSITY=0.9749 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05435943603516 31093.41796875 69.0700454711914 25290.998046875 70.02882385253906 222561.65625 71.08560180664062 44471.71875 77.03871154785156 12175.0830078125 79.36506652832031 11828.4990234375 81.06993865966797 43565.96875 83.08564758300781 23239.89453125 84.42955780029297 11325.75390625 85.03974151611328 120010.828125 85.10130310058594 23034.326171875 85.1164779663086 11862.1845703125 88.03939056396484 2070237.0 88.2991714477539 12322.9169921875 88.53702545166016 14482.736328125 89.39249420166016 14796.029296875 91.05432891845703 607568.375 91.05616760253906 25231.185546875 95.04925537109375 214201.28125 95.08564758300781 53858.66015625 95.5648193359375 13045.3642578125 97.10120391845703 14534.4013671875 98.02381134033203 22030.0234375 98.87272644042969 14838.3251953125 100.20134735107422 13583.0693359375 103.05435943603516 24377.060546875 107.04934692382812 138508.125 109.06515502929688 22706.806640625 109.10139465332031 28203.9453125 118.06507873535156 24001.73046875 119.04935455322266 600867.3125 123.04427337646484 808400.875 123.04720306396484 25333.974609375 135.06808471679688 18164.275390625 135.2890625 15206.9091796875 136.0758819580078 1965288.0 137.0791015625 15121.279296875 141.94297790527344 15484.02734375 144.2602081298828 12738.232421875 146.0601806640625 38059.9296875 146.30088806152344 12270.9306640625 147.04420471191406 222473.046875 148.17247009277344 11596.0517578125 160.07579040527344 25100.4765625 165.05479431152344 1055739.125 179.9356689453125 12787.6162109375 182.0813446044922 2639735.5 187.93577575683594 13354.0966796875 188.07064819335938 18938.36328125 198.05532836914062 13936.515625 216.06597900390625 38179.23046875 233.09234619140625 17589.095703125 251.1027374267578 64022.72265625 262.0710144042969 28761.3828125 279.09796142578125 35240.08203125 297.1084289550781 60017.22265625 360.39501953125 13969.255859375 380.7592468261719 14033.8544921875 382.3323059082031 27707.970703125 410.3269958496094 322754.8125 437.21630859375 13829.892578125 527.3850708007812 34659.27734375 542.019775390625 15484.8935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOY PEPMASS=591.400391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOY SCANS=3514 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-000i-2900000000-fc7995cac3fb0311b3c2 MS2_EXPLAINED_INTENSITY=0.9557 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.35556030273438 9366.8154296875 67.05429077148438 20305.23828125 71.08560943603516 18048.4765625 73.71929168701172 8599.4072265625 74.0237045288086 34905.31640625 77.50081634521484 8857.6015625 81.06986236572266 12968.212890625 83.00983428955078 7407.73828125 85.101318359375 8370.099609375 87.05533599853516 28499.66015625 87.90129089355469 7208.77001953125 88.03938293457031 24955.013671875 91.05427551269531 1050548.5 95.08563995361328 10934.796875 97.96794891357422 7661.009765625 100.0312728881836 7484.47314453125 106.04891967773438 8812.076171875 107.04927062988281 40711.0234375 109.06480407714844 24889.31640625 112.83954620361328 7049.85595703125 118.06526947021484 49924.6875 119.04928588867188 648564.3125 119.05158233642578 6701.943359375 120.05265045166016 9103.4140625 127.79066467285156 7490.38427734375 128.2537841796875 7200.17431640625 133.06082153320312 39340.23828125 134.0449981689453 42790.22265625 135.02769470214844 11072.1982421875 136.06869506835938 15191.2568359375 136.07574462890625 3930909.5 136.08169555664062 11982.91796875 136.0823974609375 13670.1474609375 136.28858947753906 7672.7216796875 136.35214233398438 8438.9609375 137.07908630371094 61540.45703125 146.06027221679688 8589.3203125 146.90660095214844 9068.02734375 147.0442352294922 8994.8896484375 151.06173706054688 13604.3701171875 152.05442810058594 36665.42578125 155.6695556640625 8512.0380859375 170.9612579345703 7998.95166015625 180.94378662109375 8261.107421875 181.71417236328125 7711.47021484375 181.97872924804688 9055.1025390625 190.0846710205078 8026.57080078125 218.63265991210938 9099.021484375 222.54318237304688 8821.5751953125 245.46592712402344 9727.822265625 247.09030151367188 9217.138671875 247.53256225585938 8648.8173828125 297.1078796386719 36007.6015625 430.3682556152344 370265.28125 431.3713684082031 20076.599609375 458.36322021484375 119984.5 459.3659362792969 9446.263671875 517.3770751953125 14008.7509765625 547.3652954101562 8239.39453125 591.4542846679688 18776.876953125 605.7542724609375 8437.1220703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWOZ PEPMASS=527.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asp-Val (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=ABMCRSXONUOXSU-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWOZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWOZ SCANS=4152 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-00ri-9300010000-1f33a7931a945c234b42 MS2_EXPLAINED_INTENSITY=0.8683 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 61693.46484375 57.03352355957031 12795.185546875 57.057403564453125 15924.5087890625 57.069889068603516 73958.8359375 58.06517791748047 53489.45703125 58.59880828857422 33547.3984375 61.01070785522461 74121.609375 67.0542221069336 50579.4375 69.06991577148438 32765.169921875 70.02877044677734 240988.5625 71.0855712890625 84046.921875 72.080810546875 2035199.0 72.08301544189453 21091.736328125 72.08342742919922 12764.921875 73.39695739746094 11394.40234375 75.30305480957031 9043.10546875 77.14675903320312 9898.0615234375 78.60946655273438 10150.9541015625 81.06990051269531 56212.49609375 82.06515502929688 53821.83203125 83.08561706542969 24287.41015625 84.04441833496094 147439.21875 85.03970336914062 18654.583984375 85.10121154785156 30861.82421875 86.79268646240234 11234.9345703125 87.05532836914062 39724.578125 88.03933715820312 2446632.0 89.05978393554688 56494.8125 89.08612823486328 10051.5556640625 92.78614044189453 10748.60546875 93.50359344482422 10532.326171875 93.58104705810547 10447.4013671875 94.06517791748047 33486.234375 95.08557891845703 79989.6171875 95.28084564208984 10551.5849609375 96.08091735839844 14705.015625 97.1011734008789 23767.197265625 98.02368927001953 42738.8203125 99.09171295166016 37920.5546875 102.0550308227539 64135.71875 104.05293273925781 37121.3359375 110.02371215820312 34066.16796875 111.0916748046875 26750.55078125 113.19488525390625 12648.38671875 117.26102447509766 11287.08984375 118.08638763427734 1457707.375 118.35572052001953 10606.443359375 127.08667755126953 84488.6171875 130.0684356689453 18439.501953125 133.0319061279297 22820.083984375 133.08599853515625 34297.96875 139.08676147460938 11810.509765625 141.10208129882812 18127.48046875 142.08631896972656 40026.16796875 152.0706329345703 100582.890625 162.07569885253906 12535.466796875 173.092041015625 21330.03515625 176.07421875 24849.20703125 187.10775756835938 91145.0390625 198.07614135742188 32794.62890625 215.10269165039062 34028.50390625 233.11338806152344 92700.046875 320.8022155761719 12303.400390625 350.3422546386719 35327.859375 382.3321533203125 35600.0625 386.3216857910156 14631.2578125 410.3266906738281 547444.3125 410.3405456542969 7001.365234375 433.703125 11119.3388671875 435.3912353515625 10679.578125 440.2281494140625 12134.29296875 463.388916015625 29801.455078125 527.3877563476562 866080.4375 527.423095703125 16112.375 528.390869140625 17578.205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP0 PEPMASS=501.317017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Cys-Cys (known isomers: 0; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C26H50N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(20-33)25(30)28-23(21-34)26(31)32/h22-23,33-34H,2-21H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=ZALQJXCTDJILKS-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP0 SCANS=1853 ADDUCT=[M-H2O+H]+ EXACTMASS=518.3212 FORMULA=C26H50N2O4S2 SPLASH=splash10-0f8j-9700000000-581e87253ea478e28d67 MS2_EXPLAINED_INTENSITY=0.7263 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.68868637084961 2972.8603515625 56.04954147338867 9290.4580078125 57.069923400878906 6458.2451171875 59.01865768432617 2777.447998046875 62.5071907043457 3058.408447265625 62.595619201660156 3060.90576171875 63.174957275390625 2899.510986328125 67.0542984008789 4757.2138671875 67.6409683227539 2736.3056640625 70.02880859375 10590.5654296875 81.0699691772461 4015.873291015625 81.7744140625 2658.836181640625 84.04444122314453 133162.203125 84.08085632324219 10131.701171875 85.10114288330078 3697.164794921875 86.91921997070312 2851.74267578125 87.05538940429688 6913.33642578125 88.03936004638672 90782.359375 92.45545959472656 2576.745361328125 95.56915283203125 2714.435791015625 98.93970489501953 2465.422607421875 100.60478210449219 2900.219970703125 102.05508422851562 81911.28125 105.06996154785156 2856.42431640625 107.01156616210938 2701.262939453125 108.80778503417969 2738.426513671875 113.28175354003906 3130.708251953125 121.57592010498047 2474.128662109375 123.92745971679688 2821.26123046875 129.1023406982422 5476.4130859375 130.04998779296875 21822.1328125 133.0611114501953 3325.90869140625 134.04502868652344 7956.15966796875 136.03944396972656 6183.1484375 139.14614868164062 3065.265625 147.0767059326172 5843.9091796875 147.08055114746094 8140.51708984375 148.06060791015625 84407.6640625 185.05587768554688 6142.51220703125 227.3860626220703 2981.48779296875 245.07705688476562 4407.07177734375 339.520751953125 2691.916748046875 340.285400390625 3385.004638671875 354.263916015625 7902.60546875 368.280029296875 17359.1015625 400.8039245605469 3306.42919921875 437.9723205566406 2953.9775390625 501.34979248046875 2958.72216796875 501.3736572265625 2976.802001953125 501.4084777832031 2902.81591796875 522.5505981445312 2981.457763671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP1 PEPMASS=553.378113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-His (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)32-26(22-38)28(35)33-25(29(36)37)20-24-21-30-23-31-24/h21,23,25-26,38H,2-20,22H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=PKAYOEOVTQALCM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP1 SCANS=3419 ADDUCT=[M+H]+ EXACTMASS=552.37093 FORMULA=C29H52N4O4S SPLASH=splash10-03di-3900230000-b6b3e6607daf6c32a2cf MS2_EXPLAINED_INTENSITY=0.7935 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.37600326538086 3218.892578125 61.486663818359375 16993.904296875 61.494781494140625 6134.0576171875 62.88434600830078 2735.952880859375 67.05437469482422 4166.12744140625 67.88057708740234 3689.987548828125 68.04954528808594 6167.86376953125 70.06517791748047 51714.7265625 71.06855773925781 8694.4912109375 71.08558654785156 7662.837890625 72.88978576660156 3291.588134765625 81.0447769165039 22250.134765625 81.06990814208984 6900.59765625 82.05259704589844 5956.89501953125 83.05878448486328 4667.0859375 83.06041717529297 199085.203125 84.04438781738281 10469.56640625 84.0808334350586 30180.974609375 93.0447998046875 154460.34375 93.33722686767578 2975.658203125 95.06045532226562 62340.2734375 95.08560943603516 8327.4638671875 98.09650421142578 10264.76171875 102.33942413330078 3064.310546875 108.00318908691406 2990.8984375 109.1656494140625 2698.2431640625 110.06613159179688 3758.0166015625 110.06700134277344 5073.16162109375 110.07133483886719 1340326.25 110.076171875 5129.64208984375 111.05531311035156 3015.97998046875 111.0748291015625 6914.24560546875 112.0870590209961 11324.97265625 113.07115173339844 3308.770263671875 114.05516815185547 3407.5595703125 114.10267639160156 4544.87158203125 121.6906509399414 2968.38916015625 125.77699279785156 2969.89892578125 129.1023712158203 6032.00830078125 138.06640625 7572.8701171875 156.07696533203125 15205.4130859375 158.09259033203125 3640.849853515625 161.6988525390625 4104.4013671875 166.2031707763672 3064.71337890625 168.05923461914062 6990.94921875 170.09268188476562 4513.19482421875 203.32638549804688 2879.625732421875 206.81776428222656 3371.525634765625 212.57208251953125 2916.51025390625 213.0805206298828 7029.12744140625 241.07601928710938 14228.376953125 259.0860900878906 50706.91015625 262.78466796875 3070.261962890625 277.785888671875 3052.768798828125 388.36944580078125 5943.318359375 396.3464050292969 2890.941162109375 396.36712646484375 3259.201416015625 404.3638000488281 165291.859375 404.3811340332031 7058.8623046875 432.358642578125 243890.546875 432.47283935546875 3447.489013671875 443.2207336425781 3434.369873046875 450.36907958984375 13785.138671875 502.8086853027344 3524.5654296875 509.4263916015625 6343.53466796875 520.32470703125 3120.083740234375 535.367919921875 40959.91796875 535.4130859375 6360.5693359375 548.02392578125 3736.69580078125 553.37841796875 338244.15625 553.424072265625 6434.66259765625 553.4525146484375 144502.625 554.382568359375 8366.9287109375 554.48974609375 27596.703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP2 PEPMASS=553.37854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-His (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)32-26(22-38)28(35)33-25(29(36)37)20-24-21-30-23-31-24/h21,23,25-26,38H,2-20,22H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=PKAYOEOVTQALCM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP2 SCANS=3767 ADDUCT=[M+H]+ EXACTMASS=552.37093 FORMULA=C29H52N4O4S SPLASH=splash10-0nmi-2900030000-9c0aeeca56e8310accab MS2_EXPLAINED_INTENSITY=0.7566 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.99506759643555 324698.90625 60.334754943847656 45620.64453125 61.48666763305664 370127.625 65.45365142822266 37586.12109375 67.05431365966797 80344.03125 68.04963684082031 62653.46875 69.06996154785156 52191.0 70.065185546875 89931.984375 71.08563232421875 121271.5859375 76.02161407470703 1373981.875 81.04476165771484 187945.875 81.06997680664062 114590.34375 82.05262756347656 113355.7109375 83.0604476928711 1242505.5 84.85821533203125 42170.5078125 93.04480743408203 765668.625 93.57096862792969 41660.56640625 95.06048583984375 1005766.9375 95.08578491210938 58280.6796875 109.06363677978516 66380.078125 110.06653594970703 37681.20703125 110.06709289550781 38995.328125 110.07139587402344 13251128.0 111.05529022216797 40356.59765625 111.07476043701172 79812.8984375 121.20628356933594 40176.83984375 122.07124328613281 41370.89453125 125.01710510253906 90227.6953125 129.10250854492188 49618.81640625 131.02735900878906 48615.19140625 134.07151794433594 55032.28125 136.22727966308594 48347.58203125 138.0664825439453 57230.75390625 156.07688903808594 9301387.0 166.06134033203125 113975.078125 168.05911254882812 544773.875 179.09291076660156 88013.3203125 180.05953979492188 44405.609375 181.95977783203125 36290.80859375 185.42715454101562 39521.7734375 191.0692901611328 91695.8671875 193.33929443359375 41778.28125 193.6905975341797 46389.515625 196.05409240722656 312272.09375 200.75051879882812 45501.6953125 204.4152374267578 41767.05078125 207.08795166015625 43099.43359375 213.08071899414062 247622.578125 214.41087341308594 38361.55078125 219.43955993652344 43745.65625 224.04910278320312 181163.1875 235.5204620361328 37329.1484375 241.07553100585938 511488.25 249.23046875 39882.30078125 259.0861511230469 735699.75 265.33349609375 40774.875 265.4590148925781 38248.23828125 272.1650085449219 42783.6796875 339.7149963378906 49915.68359375 363.3370361328125 116947.609375 386.2093811035156 37595.5078125 404.3639221191406 109338.6484375 413.3112487792969 39786.92578125 432.3585510253906 126768.1015625 459.39410400390625 42497.1640625 501.3804016113281 61891.6953125 535.3682861328125 492989.125 535.4114379882812 61538.3671875 541.4508056640625 43496.5 553.3786010742188 8552171.0 553.4509887695312 330905.375 553.5316162109375 40774.61328125 554.3822021484375 182724.71875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP3 PEPMASS=544.414124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP3 SCANS=3302 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9600220000-1e28ffc59039bbe9e387 MS2_EXPLAINED_INTENSITY=0.8331 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.99505615234375 4408.0654296875 60.49065399169922 26064.0234375 61.01070785522461 5413.50048828125 63.00645446777344 8894.302734375 66.09114837646484 3944.849365234375 67.05428314208984 38784.83203125 67.46943664550781 3649.427001953125 69.06993103027344 17924.3125 70.02874755859375 6096.45263671875 70.0651626586914 12106.6044921875 71.08553314208984 16931.34765625 72.05245971679688 3706.29052734375 74.06001281738281 5236.7578125 76.02159118652344 5413.314453125 81.06993103027344 10984.65625 83.0854721069336 5439.451171875 84.04444122314453 6750.77734375 84.07737731933594 4530.7451171875 84.08076477050781 1782131.125 84.08399963378906 5765.80615234375 84.0848159790039 4441.38134765625 85.0647964477539 12003.2158203125 85.08419036865234 19756.453125 85.10118865966797 8480.63671875 86.00592041015625 8032.21142578125 87.05542755126953 17657.48046875 89.05989074707031 4285.4072265625 94.06521606445312 6183.97705078125 95.08560943603516 15987.451171875 97.10128021240234 8015.9072265625 101.10743713378906 32755.36328125 102.09132385253906 4182.9833984375 105.06985473632812 14030.10546875 111.0918197631836 22985.345703125 112.07579040527344 33455.82421875 115.06962585449219 3574.423583984375 116.75961303710938 3564.398681640625 122.0301284790039 4058.665283203125 125.13262176513672 3966.34375 126.77017211914062 3837.92236328125 129.10235595703125 1278309.375 130.08631896972656 15420.54296875 130.10569763183594 7729.05078125 132.01153564453125 5724.583984375 132.4361572265625 3594.798828125 136.66790771484375 4374.583984375 143.15663146972656 3709.7685546875 153.8435516357422 3967.510009765625 192.4545440673828 3829.41259765625 195.72293090820312 3753.078857421875 215.0848388671875 6660.32861328125 226.96670532226562 3837.753662109375 232.8483428955078 4227.17626953125 233.09535217285156 4407.1611328125 243.49716186523438 3507.361572265625 250.12240600585938 22986.521484375 250.12928771972656 4336.83740234375 255.05331420898438 3727.56689453125 313.921142578125 3796.15087890625 328.2152099609375 4021.88330078125 331.810546875 4598.65087890625 342.6361083984375 3817.22021484375 372.51513671875 3737.142578125 378.37396240234375 7526.4208984375 405.3841552734375 59946.84375 423.39471435546875 370300.125 423.4140930175781 7455.45654296875 424.39801025390625 7957.30126953125 441.4049987792969 25913.646484375 450.723388671875 3975.33642578125 463.1033020019531 4041.965087890625 518.8871459960938 4016.225341796875 526.4049072265625 31542.69921875 526.4488525390625 46297.01171875 527.3876953125 11536.6259765625 544.4144897460938 555453.6875 544.45849609375 17395.083984375 545.4171142578125 16518.26171875 551.2384643554688 4331.5595703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP4 PEPMASS=544.414124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP4 SCANS=2492 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9702010000-8ca774df40d5174c1db4 MS2_EXPLAINED_INTENSITY=0.8894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.49066925048828 3254.18017578125 62.103145599365234 3123.252685546875 62.7468147277832 2877.87646484375 67.05422973632812 9935.244140625 67.91377258300781 3360.737060546875 69.06990051269531 6895.28173828125 70.06522369384766 4406.31982421875 71.08557891845703 3812.725341796875 72.0807876586914 8293.833984375 74.59566497802734 2940.94482421875 76.02151489257812 5626.15673828125 77.22489166259766 2830.743408203125 77.7359619140625 2855.518310546875 80.1954116821289 3136.6005859375 81.96021270751953 3402.185791015625 84.04447174072266 5338.6796875 84.0807876586914 536586.3125 84.08412170410156 3847.34716796875 85.08416748046875 4460.8427734375 86.09637451171875 3647.585205078125 86.58596801757812 3396.76220703125 89.05973815917969 5098.4365234375 98.33452606201172 2971.91748046875 101.10736846923828 10040.2080078125 105.06991577148438 36600.390625 106.07337951660156 7022.10791015625 109.63815307617188 3309.525634765625 110.07138061523438 9308.029296875 111.09178161621094 7052.88916015625 112.07561492919922 7060.84619140625 122.02716064453125 4734.34521484375 129.10235595703125 426735.8125 130.0865020751953 4090.18017578125 133.08575439453125 3481.781005859375 156.07696533203125 3417.8388671875 157.33193969726562 2876.737060546875 159.22178649902344 3305.8837890625 162.4952392578125 3006.056396484375 170.91697692871094 2911.975830078125 178.22280883789062 2875.158935546875 200.8697967529297 3081.198486328125 202.7197265625 3631.116943359375 224.1755828857422 2912.50830078125 225.13858032226562 3579.496337890625 227.39056396484375 3629.942138671875 271.3946533203125 3266.06494140625 283.5550537109375 3044.522216796875 289.11773681640625 4297.17919921875 349.3213806152344 17181.740234375 367.33197021484375 155738.28125 368.3353271484375 3116.071533203125 368.6738586425781 2927.795166015625 385.3424987792969 8258.4365234375 470.3410949707031 3560.479248046875 488.3521423339844 24885.60546875 526.40380859375 3761.843994140625 544.38818359375 6839.96533203125 544.4141845703125 76039.8515625 549.431640625 2966.601806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP5 PEPMASS=544.41443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP5 SCANS=3638 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-0fk9-9703000000-6d1c246a9786a01947f3 MS2_EXPLAINED_INTENSITY=0.9586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06519317626953 74334.1015625 58.59878921508789 32138.46875 58.99504852294922 65309.1640625 59.450801849365234 12930.3310546875 60.602115631103516 21533.447265625 61.01070022583008 903447.375 62.12727355957031 11264.2294921875 63.0012092590332 13413.8232421875 67.05428314208984 139533.46875 68.04951477050781 48780.4375 69.06993865966797 107614.53125 70.06517028808594 31226.87890625 71.04930114746094 17132.19140625 71.0855941772461 242930.53125 71.08753967285156 14278.900390625 71.59169006347656 11237.19140625 74.02374267578125 86762.921875 74.0438461303711 20493.91796875 74.05558013916016 16697.796875 74.05670166015625 13947.1162109375 74.06001281738281 9156431.0 74.0629653930664 30727.7265625 74.07697296142578 18141.06640625 75.02631378173828 16531.169921875 75.04412841796875 138960.296875 76.0216064453125 188077.765625 76.81366729736328 12179.3486328125 79.05432891845703 14953.716796875 81.06993865966797 175434.140625 82.0651626586914 24902.341796875 83.08553314208984 68474.140625 84.04444122314453 323433.125 84.07913208007812 12450.4921875 84.08082580566406 692788.25 84.0832290649414 17609.900390625 85.0284194946289 45351.58203125 85.07787322998047 18784.208984375 85.08419036865234 131537.765625 85.10124206542969 112951.71875 87.02482604980469 20923.859375 87.02635955810547 210564.859375 89.04197692871094 15531.0458984375 90.35556030273438 11583.2333984375 91.05422973632812 25806.646484375 94.06514739990234 83273.328125 94.44551849365234 12064.0322265625 95.08383178710938 17549.1875 95.08560943603516 189781.265625 96.08088684082031 13792.951171875 97.10124206542969 72298.6796875 101.07106018066406 39583.06640625 102.0550537109375 430401.46875 104.0529556274414 1935939.0 105.00064086914062 17026.16015625 105.03691864013672 19521.25390625 108.71039581298828 11849.4873046875 109.10127258300781 99179.875 111.0916976928711 18287.76171875 111.1168441772461 22024.47265625 112.07575225830078 58426.2890625 113.07100677490234 18917.740234375 114.49402618408203 12502.1943359375 119.04933166503906 17780.712890625 123.11698913574219 22911.77734375 129.1023712158203 222171.78125 130.0502471923828 14688.0546875 130.08642578125 130957.15625 130.10569763183594 43408.4453125 131.08982849121094 27892.966796875 133.0319366455078 1626726.25 136.0758514404297 101487.2265625 139.0868377685547 49838.49609375 142.04983520507812 19265.150390625 147.1129913330078 103547.5625 148.11602783203125 28500.802734375 150.05050659179688 10946.330078125 150.05160522460938 19295.6484375 150.0583953857422 5471368.0 150.06480407714844 27486.59375 150.06622314453125 26607.59765625 157.0972900390625 108588.671875 174.57261657714844 13339.6279296875 175.02980041503906 11369.443359375 176.0740966796875 17514.8359375 185.0918731689453 27875.443359375 186.3496551513672 11575.134765625 187.090087890625 55846.41015625 188.9171905517578 12338.3076171875 190.0534210205078 55511.62109375 197.05654907226562 12142.576171875 205.10067749023438 64489.3203125 227.3883819580078 13270.7822265625 233.095458984375 48095.38671875 250.12185668945312 24502.681640625 251.10646057128906 252162.296875 262.30584716796875 11645.984375 267.80029296875 13912.7021484375 276.7503356933594 14298.412109375 295.2995300292969 16435.521484375 326.7709045410156 13508.640625 338.3572692871094 11604.1318359375 341.6103210449219 12766.583984375 350.34173583984375 63750.15625 352.32122802734375 141978.984375 358.2670593261719 11505.576171875 368.3525390625 2384873.5 369.3559875488281 24288.890625 378.33673095703125 146300.4375 385.1270446777344 12567.4384765625 396.3475036621094 1991360.625 397.3506774902344 29153.390625 413.21728515625 12976.0751953125 418.59906005859375 13551.01953125 424.3979187011719 50353.4765625 424.9170227050781 11687.65625 477.9915771484375 13972.7119140625 527.3878173828125 753808.9375 545.3944702148438 50491.31640625 545.4178466796875 546153.5625 572.7704467773438 12619.9931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP6 PEPMASS=571.395386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)31-24(20-22-27(34)35)29(38)32-25(30(39)40)21-23-28(36)37/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=UGFMXWDDHVJHEZ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP6 SCANS=3574 ADDUCT=[M+H]+ EXACTMASS=570.38802 FORMULA=C30H54N2O8 SPLASH=splash10-0ff0-9701120000-280c40abc169cb72e9c8 MS2_EXPLAINED_INTENSITY=0.8145 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.0107421875 40022.87109375 61.443511962890625 10682.7001953125 63.496002197265625 51994.83984375 66.63414764404297 10677.048828125 67.0543212890625 84061.0546875 68.04948425292969 14799.8193359375 69.07000732421875 42119.3046875 70.06519317626953 411755.8125 70.92027282714844 10171.044921875 71.04916381835938 34077.1328125 71.06227111816406 11090.5283203125 71.068603515625 60158.20703125 71.08558654785156 126761.4921875 72.0444564819336 169038.921875 72.08087158203125 34098.65625 74.06011962890625 224573.71875 74.20068359375 10111.7197265625 74.83645629882812 10698.373046875 75.06346893310547 31254.666015625 77.14462280273438 11191.275390625 77.75706481933594 9716.986328125 80.0495834350586 16938.19140625 80.84663391113281 10962.3466796875 81.06993103027344 91740.7890625 83.0855712890625 33621.23046875 84.04444885253906 3083485.5 84.04788208007812 17239.666015625 84.08084869384766 177416.96875 85.02850341796875 109231.8828125 85.0478515625 14421.6357421875 85.08424377441406 52086.125 85.10126495361328 66546.9609375 86.04993438720703 10880.0703125 89.01272583007812 13110.544921875 93.15632629394531 10877.33984375 95.0604476928711 13271.8408203125 95.08563995361328 112303.578125 95.09188079833984 11123.13671875 97.04132080078125 11874.68359375 97.10124206542969 42877.5703125 98.0602035522461 20372.86328125 100.05054473876953 14453.5009765625 101.07121276855469 12359.1904296875 102.05508422851562 1992465.5 104.05297088623047 128323.84375 109.10124206542969 49650.6015625 110.06018829345703 87250.6796875 110.07157135009766 10898.494140625 111.11712646484375 12477.65625 112.08714294433594 66615.3125 114.10270690917969 13380.2587890625 115.08683776855469 34684.71875 116.07079315185547 77054.21875 120.98011779785156 11569.859375 123.11703491210938 22819.953125 127.0868148803711 40034.40625 128.07083129882812 12309.671875 129.10243225097656 95186.0078125 130.05007934570312 353848.84375 130.09776306152344 28843.580078125 130.1058807373047 14704.46875 131.03414916992188 13060.818359375 132.83377075195312 9806.01953125 133.03208923339844 72688.578125 136.05960083007812 9044.580078125 137.40655517578125 9587.037109375 140.03005981445312 12548.2431640625 141.1022186279297 12059.078125 143.7099151611328 9680.37109375 144.065673828125 23311.56640625 147.07659912109375 17024.95703125 148.0550994873047 15020.1728515625 148.06060791015625 867068.3125 150.05850219726562 119670.15625 151.92701721191406 10907.455078125 156.0657196044922 79866.0078125 157.0372314453125 9860.556640625 158.09262084960938 43941.24609375 159.09609985351562 19036.099609375 162.04026794433594 12588.3056640625 173.09193420410156 12551.19140625 175.11911010742188 48037.23828125 176.12257385253906 19506.10546875 177.37757873535156 10724.208984375 204.06922912597656 16991.505859375 218.70533752441406 10712.037109375 221.095458984375 65983.8984375 225.25103759765625 14777.1513671875 233.00347900390625 10749.4931640625 241.08250427246094 43370.8984375 259.09259033203125 58286.99609375 259.1387634277344 13350.0 264.6586608886719 10175.970703125 309.2583923339844 12539.15625 312.326171875 21550.39453125 366.32373046875 12118.576171875 366.3370056152344 935831.3125 389.04278564453125 11998.3212890625 396.3481750488281 104823.734375 424.3250427246094 9369.21484375 424.3425598144531 671097.125 424.3984680175781 20438.931640625 425.3461608886719 17774.6015625 433.0284118652344 10651.447265625 467.384521484375 56045.85546875 497.37811279296875 17193.48828125 514.9351196289062 12627.1689453125 515.3880004882812 290072.34375 530.6630859375 12767.673828125 571.462890625 1063930.0 572.4210205078125 88832.8671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP7 PEPMASS=570.411316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H55N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)32-24(21-23-28(36)37)29(38)33-25(30(39)40)20-22-26(31)34/h24-25H,2-23H2,1H3,(H2,31,34)(H,32,35)(H,33,38)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=DCEFNHDVPKZEMJ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP7 SCANS=3459 ADDUCT=[M+H]+ EXACTMASS=569.404 FORMULA=C30H55N3O7 SPLASH=splash10-00di-8600090000-ad3d489fd2f3377998d1 MS2_EXPLAINED_INTENSITY=0.5991 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.384544372558594 916140.0 67.0543212890625 238018.625 68.27655029296875 50985.828125 68.371337890625 41924.56640625 69.0699691772461 190854.046875 70.0633773803711 48707.921875 70.0635986328125 50281.88671875 70.06520080566406 6936737.0 71.04920959472656 383722.59375 71.0855712890625 441835.8125 72.08084869384766 604064.875 74.02375793457031 62156.3359375 74.06011199951172 4424690.0 81.06996154785156 265955.53125 83.06040954589844 153737.34375 83.08562469482422 189930.296875 84.04278564453125 104062.171875 84.04446411132812 2991301.75 84.08086395263672 1499478.625 85.02843475341797 73115.9609375 85.07608032226562 173511.578125 85.10128784179688 243084.625 86.36270904541016 44120.25390625 88.07579040527344 70396.109375 95.06048583984375 282400.5625 95.08563232421875 282688.4375 97.07617950439453 292744.59375 97.10126495361328 76156.3203125 98.06013488769531 134036.453125 98.07137298583984 141504.328125 98.5745620727539 51940.81640625 100.05067443847656 418868.75 100.41614532470703 45733.203125 101.07096099853516 166475.28125 102.05513000488281 620919.3125 109.10140991210938 109781.3359375 111.11695098876953 51843.91015625 112.08712768554688 1501791.5 113.07109069824219 184139.546875 114.05514526367188 84598.3046875 114.10277557373047 497737.21875 115.08679962158203 985122.1875 115.08927154541016 29314.71484375 116.07080078125 1866713.375 125.07107543945312 55604.75390625 126.06645202636719 136761.3125 126.4408950805664 41900.3515625 129.1024169921875 775399.1875 129.31968688964844 42493.7265625 129.51853942871094 43168.0234375 130.05006408691406 1442311.125 130.09767150878906 695298.0 138.0662078857422 54462.90625 140.08192443847656 58049.265625 140.21908569335938 49125.49609375 141.1023712158203 71544.7890625 143.7947235107422 49614.140625 144.0770721435547 75762.65625 147.07659912109375 1917821.625 150.10281372070312 103927.078125 152.08192443847656 52758.53515625 155.0818328857422 48035.140625 156.06582641601562 77132.703125 157.1085662841797 77639.8828125 157.82107543945312 45210.546875 158.0925750732422 1490437.625 159.45208740234375 56025.453125 168.1132354736328 82437.921875 173.0923309326172 80677.6328125 175.11915588378906 2072040.75 175.5260772705078 51474.86328125 178.09793090820312 70206.6015625 181.09750366210938 55104.21484375 184.9748077392578 42731.41796875 196.10813903808594 109223.1953125 198.0877685546875 101850.3203125 198.27297973632812 46147.0078125 199.10801696777344 184692.828125 199.92222595214844 40624.87109375 203.4239959716797 44468.1953125 213.1349639892578 96136.4453125 214.94337463378906 49211.8125 215.11424255371094 67128.8046875 224.10330200195312 126416.8515625 241.1300048828125 71817.0078125 258.10870361328125 78172.015625 258.15631103515625 74619.65625 259.1405029296875 95858.5078125 289.6834716796875 46896.3359375 312.3267822265625 209676.578125 350.3423767089844 129297.59375 351.3383483886719 85942.5234375 352.32147216796875 49945.5078125 374.7979736328125 44884.05859375 378.33770751953125 80938.546875 396.3478088378906 84825.1328125 405.3849182128906 47349.51953125 410.04119873046875 45315.87890625 423.394775390625 154010.09375 424.3438720703125 66370.8203125 451.40032958984375 97044.609375 452.3849182128906 50971.12890625 468.4480895996094 55142.23046875 469.41131591796875 209291.8125 490.91656494140625 49041.8828125 508.4223327636719 141874.96875 526.4328002929688 58973.2265625 535.4232788085938 75751.3125 552.4486083984375 161102.671875 553.4353637695312 83966.5078125 570.4005126953125 123328.4375 570.4103393554688 51772.890625 570.4594116210938 22767310.0 570.5181884765625 106747.53125 571.4628295898438 218162.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP8 PEPMASS=579.411499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP8 SCANS=3321 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-08i0-2900020000-c6a78a763cc83257acfc MS2_EXPLAINED_INTENSITY=0.7853 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.22930145263672 94292.3125 62.630340576171875 99141.90625 64.37928771972656 825638.8125 65.55757141113281 103487.71875 65.77011108398438 118500.1484375 68.0495834350586 115969.6171875 69.06993865966797 132385.625 71.0855941772461 223487.3125 73.1036376953125 111341.25 79.30723571777344 129312.828125 81.04473876953125 177789.765625 81.84062194824219 106241.46875 82.05268096923828 246995.90625 83.06043243408203 2772617.25 84.04442596435547 4936884.5 85.02843475341797 155756.640625 85.10114288330078 165370.640625 85.23806762695312 115834.1796875 88.78353881835938 103717.6875 89.05976104736328 244075.234375 93.04478454589844 1862997.5 95.06045532226562 2018806.875 95.08557891845703 122330.8046875 102.0550765991211 2520417.25 110.06652069091797 156970.875 110.0713882446289 32048898.0 111.05538940429688 178379.71875 111.0747299194336 998221.3125 113.29963684082031 102942.0078125 138.0662841796875 183159.109375 148.08709716796875 123449.25 156.0768585205078 23488512.0 166.061279296875 159020.875 173.9560089111328 116536.5078125 176.08197021484375 1199665.0 182.30747985839844 117446.2578125 186.38491821289062 128254.9453125 194.0928192138672 146318.546875 204.0767822265625 167111.375 221.103515625 1186582.25 222.0872802734375 132309.65625 223.4718475341797 118576.6484375 223.86944580078125 115341.6953125 227.38784790039062 127568.2109375 238.98971557617188 105231.2890625 249.09823608398438 554152.3125 266.6160583496094 113670.5703125 267.10906982421875 743803.5625 285.11993408203125 515618.6875 307.0802307128906 115706.4140625 310.5818176269531 108397.4765625 325.04583740234375 101884.328125 343.8086242675781 106292.78125 404.3633728027344 178281.78125 405.36651611328125 436237.1875 424.3426513671875 123254.3828125 432.3575134277344 183563.390625 433.36199951171875 1147210.375 459.8554382324219 127044.921875 483.3834533691406 121004.1015625 561.4006958007812 1106976.5 579.4112548828125 16982388.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWP9 PEPMASS=579.411621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWP9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWP9 SCANS=3372 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-03di-2900220000-ff457e64fc1f95191925 MS2_EXPLAINED_INTENSITY=0.8356 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.3792724609375 551980.5625 66.32721710205078 79643.1875 68.04954528808594 217730.765625 71.0856704711914 111903.3671875 81.04484558105469 435980.84375 82.0525894165039 236355.140625 83.06043243408203 4879693.5 83.06205749511719 193484.015625 84.04447937011719 845973.6875 85.02854919433594 113170.859375 93.04481506347656 3386854.0 94.04374694824219 86012.9296875 95.06047821044922 1928478.5 97.83605194091797 82413.53125 98.04434204101562 85434.203125 102.05504608154297 379220.8125 102.0810775756836 87708.859375 102.5284194946289 87046.96875 110.07135772705078 40604368.0 110.07595825195312 120735.7890625 110.07772064208984 111563.71875 110.31416320800781 96553.9921875 111.05535888671875 136204.90625 111.07476043701172 304588.0 113.49258422851562 92760.2578125 113.49503326416016 91870.625 114.22735595703125 86864.2890625 121.03988647460938 145155.671875 135.66619873046875 114775.4453125 138.06634521484375 194462.1875 147.74526977539062 78310.265625 156.076904296875 3977158.5 176.08189392089844 407635.09375 191.48153686523438 97841.5625 194.0924530029297 203045.171875 204.0768585205078 114231.7890625 215.96044921875 100061.671875 220.83724975585938 84007.578125 221.10365295410156 336539.4375 239.11402893066406 101527.359375 249.0985107421875 325613.375 250.93252563476562 85899.3359375 267.1089782714844 303996.0625 269.6479797363281 85849.5 285.1197509765625 933527.0 312.89178466796875 84716.6875 322.92431640625 92054.2265625 388.3684387207031 181005.390625 404.36383056640625 3774722.5 432.35882568359375 7113263.5 433.362548828125 227266.0625 450.36932373046875 257242.734375 509.25439453125 101271.6953125 561.4017944335938 938120.8125 579.4119262695312 11199527.0 580.4169311523438 163964.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPA PEPMASS=555.436829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPA SCANS=4346 ADDUCT=[M+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-0f80-9400100000-e39b8533890c3e5f3ae8 MS2_EXPLAINED_INTENSITY=0.9753 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05421447753906 74425.8515625 69.0699234008789 502516.15625 69.85836791992188 26172.412109375 70.0651626586914 86360.6953125 71.08560943603516 53067.07421875 72.0808334350586 541320.375 72.2186508178711 28281.939453125 74.80757904052734 29168.5859375 80.06204223632812 26448.462890625 81.06997680664062 36003.76171875 83.06037139892578 37449.99609375 84.04443359375 5055222.5 84.0808334350586 143051.484375 85.02845001220703 178357.828125 85.08422088623047 30548.8984375 85.1011962890625 37790.9609375 86.09647369384766 6046299.5 86.9166488647461 30205.806640625 87.18131256103516 26968.228515625 95.08560943603516 79400.9140625 100.70071411132812 28084.021484375 102.05506896972656 4221737.0 106.69122314453125 26173.98828125 109.10140228271484 55542.52734375 116.07083129882812 96323.1640625 120.94348907470703 25762.009765625 129.0658416748047 37528.2734375 129.1024932861328 106140.2265625 129.9742431640625 30734.7734375 130.05006408691406 302919.4375 132.10208129882812 750985.875 136.77061462402344 30876.0078125 143.30352783203125 32707.9140625 147.07669067382812 64959.09765625 148.06057739257812 828482.375 153.3993682861328 24859.1796875 162.07623291015625 249720.5 175.72982788085938 28208.783203125 197.1288604736328 118147.1015625 215.1393280029297 30943.1484375 227.38858032226562 29671.392578125 235.8289794921875 25828.83203125 243.13453674316406 84481.984375 248.6541290283203 31892.98828125 356.1943664550781 29091.18359375 380.3887939453125 519734.46875 380.40216064453125 37707.453125 394.3688049316406 29008.74609375 396.34759521484375 260434.953125 408.3839111328125 377951.65625 424.3424377441406 1568400.625 424.39862060546875 31014.587890625 435.6780700683594 27291.55078125 555.4923706054688 60854.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPB PEPMASS=570.447754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(35)33-26(23-24-29(36)37)30(38)34-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=XMTBVJDFTFWIOY-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPB SCANS=3241 ADDUCT=[M+H]+ EXACTMASS=569.44039 FORMULA=C31H59N3O6 SPLASH=splash10-00ai-9600220000-daf131af3895638c7b74 MS2_EXPLAINED_INTENSITY=0.854 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.237998962402344 88406.0 62.860435485839844 92571.4609375 63.075172424316406 101084.1015625 63.383277893066406 534152.5 67.05427551269531 404171.40625 69.06999969482422 448645.8125 70.06521606445312 415446.3125 71.0855484008789 339480.125 81.0699691772461 180254.296875 83.70362854003906 97104.0546875 84.04444885253906 1433599.75 84.07778930664062 112093.265625 84.08081817626953 36177248.0 85.0648193359375 258406.984375 85.0841293334961 106582.84375 86.88465118408203 94842.515625 95.04911804199219 142978.765625 95.08563232421875 130660.7578125 97.64546203613281 91147.734375 99.52337646484375 113216.6328125 101.10741424560547 840775.625 102.05504608154297 605840.875 111.09182739257812 419066.0 112.07584381103516 592318.5 116.61477661132812 97295.421875 129.1024169921875 27260820.0 130.05001831054688 288728.15625 130.08631896972656 483687.5 130.1059112548828 115672.703125 136.66281127929688 94125.0625 136.96022033691406 117015.2109375 144.36131286621094 110610.9921875 146.74697875976562 113704.09375 147.11288452148438 471753.5625 148.0605926513672 268174.28125 156.50245666503906 110469.1484375 218.0399627685547 116621.8671875 231.4388427734375 122255.640625 258.4571228027344 109367.125 259.1289367675781 189630.5625 268.989990234375 94297.4140625 276.1557922363281 572380.125 282.26580810546875 123429.6640625 336.59881591796875 105668.59375 399.34661865234375 114950.171875 405.384033203125 1182491.875 422.18829345703125 97335.296875 423.37603759765625 214425.234375 423.3948974609375 8941883.0 441.0749816894531 117128.609375 441.40533447265625 387129.65625 448.1802062988281 100906.328125 489.928466796875 102676.546875 534.4249877929688 114507.203125 552.4376220703125 643885.1875 553.420654296875 155464.296875 570.4170532226562 156537.53125 570.44775390625 11521428.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPC PEPMASS=573.393188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPC SCANS=1729 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0ue9-7903000000-17f09e23b024aed120da MS2_EXPLAINED_INTENSITY=0.9202 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01068878173828 19254.123046875 62.33203125 3781.953125 68.37004089355469 3154.48046875 69.06999206542969 3083.155517578125 71.08561706542969 8036.7314453125 73.40689849853516 2918.42138671875 76.90194702148438 3102.351806640625 79.05440521240234 3026.812255859375 79.58656311035156 3194.17822265625 80.41063690185547 2885.72509765625 81.06981658935547 2645.91357421875 83.0604248046875 4427.740234375 84.0444564819336 360765.0 84.08086395263672 10493.828125 84.9358901977539 3137.51025390625 85.02848815917969 14086.2607421875 85.10124969482422 6195.71875 87.02637481689453 8676.7744140625 87.04408264160156 2861.2333984375 87.28426361083984 2746.196533203125 87.51275634765625 3042.001953125 88.02316284179688 2733.955322265625 89.05977630615234 5572.9970703125 92.73306274414062 3155.4521484375 93.11237335205078 2711.00830078125 95.08561706542969 6608.32373046875 100.98419189453125 2709.066162109375 102.05509185791016 255684.046875 104.05299377441406 52981.8984375 105.06997680664062 45640.83203125 105.21466064453125 2971.935302734375 106.07317352294922 4239.88916015625 113.09291076660156 2847.449462890625 116.16895294189453 2615.3876953125 119.27344512939453 3137.2666015625 124.98139190673828 2951.3056640625 128.29266357421875 3173.75048828125 129.10243225097656 5722.9853515625 130.05014038085938 4548.17626953125 133.03199768066406 42734.61328125 133.08616638183594 4935.025390625 145.77752685546875 2980.90771484375 148.3052215576172 3206.737548828125 150.05848693847656 139911.109375 155.73672485351562 3074.064208984375 157.6212615966797 2979.8623046875 163.75018310546875 2823.14697265625 164.07440185546875 4612.73681640625 167.08193969726562 8796.2119140625 178.9398193359375 2742.5712890625 185.5181121826172 2595.24169921875 192.01541137695312 2848.753662109375 213.08737182617188 6380.228515625 216.7261962890625 3001.562744140625 225.12655639648438 2977.333740234375 246.7838134765625 3021.72216796875 257.2676696777344 6740.75 257.52069091796875 2888.9658203125 261.09100341796875 5659.30615234375 269.4631652832031 3349.584716796875 336.57513427734375 2769.890869140625 340.28546142578125 26828.884765625 344.23968505859375 3105.62158203125 368.26416015625 4298.87646484375 368.2798767089844 215116.3125 368.30078125 4504.43994140625 369.28399658203125 3170.012939453125 399.4866027832031 2970.411376953125 446.91876220703125 3583.57763671875 469.3280334472656 8774.3642578125 489.1880798339844 3133.55078125 497.1203308105469 3646.68212890625 503.1859130859375 3213.269775390625 544.0519409179688 3065.25830078125 573.3035278320312 8851.5654296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPD PEPMASS=573.393188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPD SCANS=3364 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0ue9-7900100000-3e21e52012379e7cd9eb MS2_EXPLAINED_INTENSITY=0.9718 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.00919723510742 9083.626953125 61.010704040527344 692579.4375 62.0843620300293 8433.3193359375 64.95203399658203 9268.669921875 66.62055969238281 8209.458984375 67.05426788330078 103905.2890625 69.06995391845703 47203.86328125 70.0652084350586 69563.5078125 71.04916381835938 12372.1533203125 71.06849670410156 10016.513671875 71.08558654785156 139730.203125 74.02374267578125 51225.3125 74.06010437011719 77372.859375 74.33541870117188 10096.7265625 75.02619934082031 9831.794921875 79.05424499511719 11714.140625 80.71019744873047 8926.90625 80.7310562133789 7764.47802734375 80.89962768554688 8823.619140625 81.06993103027344 86390.6953125 83.0604019165039 65917.4921875 83.0855712890625 24412.5546875 84.02396392822266 14009.8330078125 84.04087829589844 69841.3828125 84.04302978515625 65840.2265625 84.04426574707031 10137054.0 84.04862213134766 24718.115234375 84.04937744140625 26044.37890625 84.06383514404297 17383.5078125 84.08086395263672 100580.34375 84.21109771728516 8174.14306640625 85.02847290039062 388210.15625 85.04778289794922 56912.7890625 85.08421325683594 10538.5283203125 85.10123443603516 50030.23046875 87.0263442993164 164009.265625 92.28820037841797 9462.2255859375 92.9739761352539 10074.63671875 94.06520080566406 47769.66015625 95.08561706542969 123574.8671875 97.10118103027344 17982.02734375 102.02779388427734 9641.2724609375 102.04920959472656 14300.2431640625 102.05027770996094 43261.1953125 102.05486297607422 7965593.5 102.05935668945312 16880.619140625 102.0606689453125 11888.37109375 102.06170654296875 18077.55859375 103.05833435058594 33511.29296875 104.0529556274414 1434071.5 105.00045013427734 15568.69921875 105.0369644165039 9556.3046875 105.06990814208984 33383.25 109.10126495361328 32606.11328125 111.11683654785156 13325.4140625 112.08680725097656 9952.7255859375 115.19446563720703 8386.982421875 118.29295349121094 9600.5810546875 122.06012725830078 33130.26953125 127.63174438476562 7809.1767578125 129.1024169921875 53427.71875 130.05007934570312 80302.1796875 130.10568237304688 11603.0224609375 131.03384399414062 18470.3359375 133.03192138671875 1269613.875 133.03445434570312 8279.9736328125 133.03549194335938 19112.48046875 134.03521728515625 11681.88671875 140.0705108642578 9695.3818359375 141.31353759765625 9773.2490234375 142.42027282714844 9605.9658203125 149.5691680908203 7888.77685546875 150.03903198242188 9306.341796875 150.05055236816406 13504.2421875 150.05160522460938 11420.76171875 150.0583953857422 3453247.5 150.0652618408203 10260.95703125 150.0661163330078 11480.1015625 151.06175231933594 18802.046875 151.58120727539062 8914.896484375 157.41600036621094 9632.9365234375 164.07406616210938 18625.275390625 167.0816192626953 211975.640625 185.09217834472656 26782.349609375 213.08714294433594 110671.7890625 215.08523559570312 23115.0546875 233.0956573486328 20399.9296875 243.08016967773438 15253.9794921875 261.09063720703125 208259.078125 262.09393310546875 9034.33203125 279.10113525390625 19947.70703125 295.2997131347656 23953.462890625 312.3265380859375 53400.6171875 313.329833984375 58092.296875 353.802734375 8735.376953125 355.595458984375 8542.865234375 379.597412109375 8691.3720703125 396.34747314453125 520929.4375 397.3517150878906 10257.0048828125 423.3584289550781 19402.427734375 424.3047790527344 21338.587890625 424.3423767089844 2833854.0 424.3990783691406 18335.572265625 425.3463439941406 79225.9765625 482.95184326171875 10113.4404296875 538.35595703125 9108.4609375 555.0338745117188 11130.5205078125 573.4246826171875 83702.3203125 573.4686279296875 136118.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPE PEPMASS=589.421143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(37)35-29(25-26-32(38)39)33(40)36-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=FNIOVYGEWIITCE-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPE SCANS=4231 ADDUCT=[M+H]+ EXACTMASS=588.41384 FORMULA=C34H56N2O6 SPLASH=splash10-00di-1900000000-2c99f45a13b5a127e2cf MS2_EXPLAINED_INTENSITY=0.9565 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.76380920410156 51952.0546875 70.36921691894531 38358.01171875 71.08560943603516 91688.0078125 74.37344360351562 38571.83984375 76.83631896972656 38636.30859375 78.80668640136719 41739.5859375 84.04443359375 2966933.0 84.08084106445312 73082.8046875 84.75320434570312 36714.29296875 85.02850341796875 69868.59375 90.38473510742188 40282.66796875 90.51819610595703 40549.44921875 91.05426788330078 272923.4375 91.08281707763672 35602.9765625 93.06999969482422 347786.3125 94.21307373046875 45850.08984375 95.04923248291016 79542.109375 97.2855224609375 39501.5078125 99.60494995117188 45402.890625 102.05504608154297 2035794.75 103.0105972290039 38746.48046875 103.05432891845703 1303952.0 107.0492172241211 46818.46484375 108.83222961425781 41891.421875 113.22053527832031 34138.67578125 116.81525421142578 36228.1796875 120.07524871826172 75150.6328125 120.08087158203125 19344068.0 120.08662414550781 59130.06640625 120.0880126953125 41098.44921875 121.08421325683594 175525.75 129.1026153564453 47902.9140625 129.66519165039062 37309.41015625 130.050048828125 592762.4375 132.4640350341797 42810.1640625 136.0758056640625 242108.328125 147.07650756835938 88922.859375 148.06057739257812 2607732.0 166.08642578125 491171.8125 204.4603729248047 41491.18359375 212.3561248779297 42577.6875 227.38754272460938 46525.19921875 254.18075561523438 45453.96875 277.1186218261719 62816.203125 295.1287841796875 105006.15625 339.203857421875 38376.87109375 345.7960510253906 42203.78125 364.71966552734375 41412.60546875 384.7123107910156 35053.359375 396.3473815917969 135173.84375 414.3733215332031 1017492.5 424.34234619140625 450579.03125 442.36822509765625 906853.3125 443.3694763183594 35567.83984375 453.2113952636719 35368.80859375 523.7890014648438 38105.5390625 566.3040771484375 40818.25390625 589.4777221679688 74415.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPF PEPMASS=539.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=ITKBVWRHOPGIAB-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPF SCANS=3982 ADDUCT=[M+H]+ EXACTMASS=538.39819 FORMULA=C30H54N2O6 SPLASH=splash10-00di-9002000000-b7aed3cd7c2c098ba51a MS2_EXPLAINED_INTENSITY=0.925 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.81913757324219 45258.125 60.069339752197266 53114.25390625 64.37776947021484 46909.3125 68.04947662353516 74635.640625 70.06233215332031 94496.171875 70.0627670288086 85200.2890625 70.06515502929688 22131402.0 70.06745910644531 99205.1015625 70.06783294677734 46884.34765625 70.06869506835938 69404.0546875 71.06855010986328 247989.53125 73.08501434326172 49825.8046875 77.99903106689453 45225.73046875 83.31395721435547 39819.0 85.06814575195312 41684.76171875 85.95176696777344 41229.73828125 102.28162384033203 59433.12109375 112.28022766113281 52693.8125 116.54936981201172 50309.515625 120.41305541992188 44026.37109375 120.71183776855469 43935.609375 127.45574188232422 46618.73046875 146.87843322753906 45807.26171875 157.58448791503906 43662.73046875 220.6886749267578 45942.99609375 227.10279846191406 67821.8125 245.11341857910156 544536.8125 261.7215270996094 46541.70703125 358.7856140136719 55577.453125 364.357666015625 3131062.5 365.361328125 149445.78125 367.7705993652344 58394.52734375 392.3526611328125 2650030.5 393.35589599609375 168530.78125 455.908447265625 48223.08984375 523.7003173828125 51310.70703125 539.4053955078125 230807.1875 539.4625854492188 70254.0234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPG PEPMASS=543.400574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)30-24(21-22-26(34)35)28(36)31-27(23(2)32)29(37)38/h23-24,27,32H,3-22H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XMVVGDOFKJCIHJ-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPG SCANS=3778 ADDUCT=[M+H]+ EXACTMASS=542.3931 FORMULA=C29H54N2O7 SPLASH=splash10-00ea-9602000000-e0bc276cbe3433c06f60 MS2_EXPLAINED_INTENSITY=0.9494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065155029296875 58763.99609375 58.37683868408203 31408.111328125 59.002384185791016 21588.595703125 63.503116607666016 19581.33203125 67.05427551269531 79003.984375 67.08203125 23395.423828125 69.06993865966797 56431.1796875 70.06510162353516 20502.849609375 71.0855712890625 121085.421875 74.06009674072266 4342970.0 74.06246948242188 42298.9921875 74.06278228759766 29170.62890625 76.71747589111328 20450.40625 80.86439514160156 26783.111328125 81.06993865966797 76286.6484375 83.08560180664062 49969.30859375 84.0444564819336 2612123.5 84.0808334350586 190933.109375 85.0284423828125 74850.7890625 85.10122680664062 70337.671875 86.5210952758789 20977.193359375 87.05530548095703 51687.453125 88.03925323486328 26233.4140625 95.08561706542969 87708.0703125 97.10107421875 26565.06640625 102.0519790649414 23570.17578125 102.05250549316406 27086.458984375 102.0550765991211 1546567.0 102.21090698242188 19563.259765625 105.06990814208984 90500.0546875 109.1013412475586 39485.6484375 111.11699676513672 40604.640625 112.07586669921875 23818.494140625 118.59617614746094 21237.42578125 120.0656967163086 206456.1875 128.50160217285156 21378.208984375 129.10240173339844 66391.375 130.05007934570312 761995.0625 130.79144287109375 20958.775390625 132.75184631347656 19823.0859375 133.06082153320312 25229.38671875 140.0707550048828 38058.04296875 147.07650756835938 66376.9140625 148.0605926513672 2251178.25 148.29161071777344 20083.001953125 155.4392852783203 19577.861328125 161.0028839111328 19723.5390625 170.04495239257812 64406.59765625 185.0927276611328 24456.810546875 201.2574005126953 22680.81640625 213.08729553222656 115610.1328125 221.49693298339844 19954.8984375 231.097900390625 122007.828125 240.8717803955078 20060.2265625 249.1082000732422 126587.75 249.74549865722656 22616.03515625 255.49905395507812 21862.91015625 275.3516845703125 21392.224609375 314.39422607421875 23672.140625 322.3786315917969 20631.927734375 350.3419189453125 58495.32421875 352.32171630859375 56388.28125 359.12713623046875 21624.0703125 360.35504150390625 24802.38671875 368.3525695800781 891071.4375 369.3158874511719 20655.44921875 378.3365478515625 104635.140625 396.34765625 758542.4375 396.3647766113281 35881.80078125 397.34991455078125 24655.505859375 409.34228515625 23684.40234375 424.34259033203125 349180.4375 444.09320068359375 21252.59765625 507.3804016113281 40410.33203125 525.3901977539062 561378.625 525.445556640625 115478.46875 543.3859252929688 58512.515625 543.45654296875 81835.8984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPH PEPMASS=628.432171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(40)38-31(24-25-34(41)42)35(43)39-32(36(44)45)26-28-27-37-30-22-20-19-21-29(28)30/h19-22,27,31-32,37H,2-18,23-26H2,1H3,(H,38,40)(H,39,43)(H,41,42)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=VPKASKYZNFLGMG-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPH SCANS=4043 ADDUCT=[M+H]+ EXACTMASS=627.42474 FORMULA=C36H57N3O6 SPLASH=splash10-004i-5900208000-b580be6dcfce33a2bf77 MS2_EXPLAINED_INTENSITY=0.64 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.38809967041016 10734.7626953125 66.9328842163086 8910.6484375 67.05425262451172 52055.5078125 68.04952239990234 27725.474609375 69.0699462890625 25058.388671875 69.83164978027344 202547.984375 70.06517028808594 1770837.75 71.04918670654297 130465.1015625 71.08556365966797 72628.984375 72.0808334350586 191150.09375 73.07079315185547 10043.4287109375 73.22319793701172 9749.5517578125 76.02156066894531 43317.28515625 79.05435180664062 10465.2294921875 81.06996154785156 55121.72265625 82.1988754272461 10445.529296875 83.08558654785156 32954.6171875 83.45263671875 10032.59375 84.04444122314453 91461.8203125 84.08084106445312 60827.703125 85.07606506347656 58696.1015625 85.10112762451172 50757.68359375 86.23468017578125 9418.16796875 87.31376647949219 10229.2705078125 87.65396881103516 9364.333984375 88.07569885253906 45596.02734375 95.0604476928711 191771.21875 95.08560943603516 79129.90625 96.04448699951172 16159.3955078125 97.07611846923828 146218.8125 98.06013488769531 66873.453125 100.0755844116211 12416.880859375 102.05506896972656 21557.3984375 103.5792007446289 9910.4677734375 105.06990814208984 15594.70703125 109.1011734008789 27126.814453125 110.07140350341797 22666.7734375 112.08705139160156 691412.4375 113.07102966308594 39620.5859375 114.10269165039062 125980.7421875 115.05443572998047 30823.59765625 115.08673095703125 268986.875 116.07076263427734 182044.09375 116.45606231689453 9453.3916015625 117.05752563476562 44623.1875 118.0653076171875 36506.65625 122.02713012695312 48361.296875 123.11699676513672 14593.875 128.70355224609375 8845.5380859375 129.10214233398438 22571.0859375 130.0499725341797 20418.646484375 130.0652618408203 247179.328125 130.09764099121094 141087.4375 132.011474609375 23430.734375 132.0809326171875 517738.875 140.08200073242188 36747.4375 142.06524658203125 88303.234375 143.0731201171875 23569.4140625 144.08084106445312 48721.05859375 145.6455535888672 10687.423828125 146.06007385253906 35043.7109375 146.65744018554688 9546.458984375 148.06060791015625 70842.3359375 156.0477294921875 10692.6552734375 157.10865783691406 11593.47265625 158.09251403808594 240709.8125 159.09176635742188 1437145.125 160.0758514404297 69485.6875 160.09506225585938 26081.55859375 169.07615661621094 71580.5234375 170.0601043701172 113597.5078125 175.1189727783203 134650.15625 178.0896453857422 10960.0029296875 183.0921630859375 10153.96484375 187.0867156982422 172846.890625 188.07080078125 77416.4921875 192.924072265625 10285.640625 198.06997680664062 11890.12890625 201.06947326660156 18748.9921875 202.0532684326172 14774.3974609375 202.0863037109375 10352.0439453125 205.0972137451172 16574.98046875 218.09567260742188 17375.978515625 219.0794219970703 12410.79296875 227.04837036132812 15304.6552734375 243.09140014648438 11571.9560546875 261.1018371582031 74009.65625 300.7464599609375 9375.833984375 305.5416259765625 9728.7490234375 312.326416015625 117797.7109375 317.1647644042969 14016.19140625 406.3793640136719 33876.9140625 409.37982177734375 16933.546875 410.36309814453125 92324.125 423.3949890136719 13389.0517578125 434.3734436035156 24739.8828125 435.37408447265625 15576.990234375 451.4010009765625 128058.6015625 452.3849792480469 27695.533203125 453.1509094238281 10946.181640625 453.3841552734375 474977.46875 453.4045104980469 14768.8505859375 454.38714599609375 20268.72265625 469.4113464355469 298814.84375 481.3789978027344 318599.21875 482.38238525390625 12195.01171875 538.431640625 15452.568359375 572.4204711914062 17749.26171875 572.4461669921875 15159.3935546875 628.3952026367188 19556.40625 628.4830322265625 5058921.5 629.4866333007812 101070.4609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPI PEPMASS=605.416138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPI SCANS=3631 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-000i-2900000000-7fac17b6d7cc8029fbec MS2_EXPLAINED_INTENSITY=0.9844 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05431365966797 20611.546875 70.87940979003906 15357.5478515625 74.06008911132812 155495.359375 81.06991577148438 34996.01171875 84.04280090332031 39575.9921875 84.04444885253906 957357.3125 84.080810546875 26649.9453125 84.2928466796875 16744.072265625 85.02843475341797 36127.4921875 85.10123443603516 31935.69140625 91.05430603027344 2447186.5 95.08567810058594 38587.17578125 102.05506896972656 303005.90625 105.37619018554688 17626.08984375 107.04925537109375 82985.890625 109.06487274169922 55398.2578125 109.10127258300781 17780.580078125 118.06541442871094 122932.328125 119.04931640625 1708553.75 120.60093688964844 15908.927734375 126.58617401123047 21426.94140625 130.050048828125 367719.46875 136.07577514648438 9312066.0 136.08277893066406 42764.5859375 137.07933044433594 31079.96484375 147.04420471191406 32213.935546875 148.0605926513672 1393511.5 150.0587615966797 22462.044921875 152.05435180664062 63887.12890625 193.10841369628906 16267.0107421875 247.76205444335938 18421.349609375 265.1183166503906 22046.62109375 293.1135559082031 28041.107421875 311.12420654296875 125417.8046875 332.6616516113281 15302.435546875 339.0660705566406 18324.689453125 385.31524658203125 14786.958984375 397.3507995605469 21577.630859375 398.3539123535156 37547.9765625 402.18133544921875 15857.6240234375 430.368408203125 921618.5625 439.755126953125 19801.171875 458.3437194824219 22581.7578125 458.3631896972656 433692.34375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPJ PEPMASS=605.41623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPJ SCANS=3739 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-0f89-5900100000-c7621c095f428e7b02a3 MS2_EXPLAINED_INTENSITY=0.9762 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.8080825805664 12673.974609375 65.14897918701172 15043.71875 67.05433654785156 29787.75 69.06998443603516 15026.9345703125 71.08551788330078 35851.015625 71.37005615234375 13280.615234375 81.06996154785156 36921.1640625 83.08558654785156 22335.888671875 84.0151596069336 14475.7294921875 84.04444885253906 3266433.0 84.08088684082031 26974.013671875 85.02845001220703 131340.796875 91.05431365966797 370072.03125 95.04927825927734 88838.4453125 95.08565521240234 47127.265625 102.05508422851562 2419264.5 106.86421966552734 14800.759765625 107.04933166503906 34598.8828125 109.06510925292969 17371.2265625 114.24264526367188 15589.345703125 116.67406463623047 11740.2041015625 119.04934692382812 373739.59375 121.0650634765625 15415.3369140625 123.04425811767578 384749.90625 127.0623550415039 11462.37109375 136.07586669921875 1300580.25 140.0275421142578 12830.3388671875 141.42080688476562 13790.546875 147.04428100585938 157924.375 148.06068420410156 41377.23828125 157.03660583496094 12643.09765625 165.0548095703125 498748.8125 171.0765380859375 64010.19140625 182.0813446044922 849650.375 189.8222198486328 12525.333984375 190.3522491455078 13441.3037109375 190.92263793945312 14099.15625 194.4801483154297 12634.7119140625 199.8638458251953 17519.828125 209.92990112304688 12027.990234375 227.38616943359375 15891.548828125 247.10826110839844 31780.865234375 265.1190185546875 14331.12890625 293.114013671875 44016.78515625 331.6387634277344 14587.7509765625 359.69403076171875 14985.0302734375 383.0773010253906 14184.7705078125 396.3475036621094 141659.34375 420.6347351074219 13758.5458984375 422.3656311035156 14057.03515625 424.3425598144531 891365.25 430.36920166015625 31521.87890625 465.37017822265625 42728.02734375 553.2195434570312 12663.9462890625 605.4265747070312 14296.9443359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPK PEPMASS=551.416637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Gln (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H56N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)33-24(20-22-26(31)35)29(38)34-25(30(39)40)21-23-27(32)36/h24-25H,2-23H2,1H3,(H2,31,35)(H2,32,36)(H,33,37)(H,34,38)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=GMOBVOLRKHVZGK-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPK SCANS=3576 ADDUCT=[M-H2O+H]+ EXACTMASS=568.41999 FORMULA=C30H56N4O6 SPLASH=splash10-08fr-2900020000-1260fa0740017cb9cc88 MS2_EXPLAINED_INTENSITY=0.8186 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.26756286621094 232408.78125 61.26871871948242 1082091.625 67.05448913574219 162273.90625 68.04954528808594 307324.96875 69.2000732421875 142921.1875 71.0855941772461 375738.90625 72.95539855957031 140849.875 74.06011199951172 6492934.5 75.60338592529297 201344.359375 78.59795379638672 145681.40625 81.04481506347656 433191.53125 82.05266571044922 506203.9375 83.0604476928711 4523064.5 85.10126495361328 240668.328125 93.04481506347656 2415248.0 95.06048583984375 4952557.5 95.08563232421875 235899.90625 104.54203796386719 172670.703125 108.05577087402344 419316.03125 110.07142639160156 51697852.0 110.07633209228516 201307.625 111.055419921875 483476.8125 111.07490539550781 320446.34375 113.0707778930664 246390.125 116.47660827636719 149086.65625 122.07151794433594 1026253.25 123.1170654296875 158993.421875 136.05072021484375 573867.5625 138.06637573242188 310524.625 138.1027374267578 681411.5625 148.0867919921875 499302.53125 150.0662078857422 217956.703125 156.07691955566406 38201012.0 156.08522033691406 227480.484375 160.6733856201172 156893.046875 161.43467712402344 175529.734375 166.06118774414062 232427.734375 166.09764099121094 262259.625 167.09298706054688 1004968.4375 176.0819854736328 249875.28125 182.0924835205078 234780.734375 193.10845947265625 922253.0625 195.08767700195312 821550.5 196.07180786132812 789464.4375 200.78433227539062 147229.0625 205.8696746826172 153359.53125 221.10377502441406 204425.140625 222.08737182617188 250969.9375 239.11399841308594 1579994.625 254.4808349609375 153587.671875 257.1246032714844 1604893.0 331.8960266113281 169620.796875 351.3374938964844 567177.875 352.32073974609375 198902.859375 368.35302734375 161512.078125 370.7235412597656 160442.40625 373.7567138671875 148513.34375 377.3531799316406 276089.59375 396.34771728515625 288807.65625 404.3636779785156 225985.203125 418.3804016113281 181929.90625 432.35858154296875 446008.84375 445.3905334472656 315016.0 487.40020751953125 211729.046875 489.3800964355469 1832601.75 507.389892578125 194902.3125 515.3960571289062 685795.0 533.4066162109375 4997684.0 551.417236328125 24953436.0 552.4205932617188 446334.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPL PEPMASS=578.427474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPL SCANS=3171 ADDUCT=[M+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-0bt9-2900020000-645c2122efc9848fc350 MS2_EXPLAINED_INTENSITY=0.8465 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.26995086669922 551535.0 68.04949188232422 195348.453125 69.0699691772461 89026.640625 78.24295806884766 84655.90625 81.04475402832031 229818.78125 81.06990814208984 231534.046875 82.05260467529297 171924.53125 83.06041717529297 4236296.5 84.04441833496094 7535802.5 84.04613494873047 155225.28125 84.08080291748047 341811.34375 84.2398910522461 109715.390625 85.0285415649414 141541.53125 85.10128021240234 114761.3125 88.07575225830078 214454.03125 90.34537506103516 84810.09375 91.9057846069336 99055.390625 93.04480743408203 1113584.875 95.0604476928711 1465900.125 95.0855712890625 216284.765625 97.90613555908203 94221.8984375 101.07098388671875 989146.25 102.05513763427734 89218.28125 110.07138061523438 24442372.0 111.05547332763672 160313.09375 113.65240478515625 103136.8125 126.56236267089844 106286.9609375 129.06594848632812 414909.8125 129.10252380371094 97162.6640625 130.0499725341797 534397.375 148.08709716796875 121619.4453125 156.06838989257812 113861.8828125 156.07325744628906 89405.8828125 156.0768280029297 28004084.0 170.0924072265625 766545.4375 176.08193969726562 1053587.0 199.3677978515625 89654.59375 220.11947631835938 393558.40625 221.103515625 850064.25 248.114501953125 321037.6875 249.09844970703125 465035.28125 250.08233642578125 116396.9375 266.125244140625 367464.59375 267.1013488769531 97849.46875 267.1087341308594 545504.875 297.16961669921875 109543.609375 312.3264465332031 2237512.5 334.546142578125 97516.5 423.3582763671875 827771.75 432.35980224609375 134560.109375 500.2982177734375 113321.921875 560.4181518554688 739840.25 561.4015502929688 857586.0625 572.337646484375 104784.15625 578.4278564453125 12239934.0 578.4610595703125 404193.59375 579.430419921875 326176.28125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPM PEPMASS=560.416903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPM SCANS=2316 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03di-6400090000-c44c0dc6e60cf9d1bff4 MS2_EXPLAINED_INTENSITY=0.5792 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055702209472656 56552.58984375 62.268760681152344 129377.484375 63.41621780395508 6298.45263671875 64.15755462646484 7620.33740234375 67.05430603027344 38234.2890625 67.05538177490234 7032.7373046875 68.04954528808594 27141.0625 69.0699462890625 17639.876953125 70.06517791748047 1325291.625 71.0492172241211 98744.7890625 71.08563232421875 43102.8984375 72.0808334350586 116150.1953125 74.02372741699219 7499.5888671875 79.05429077148438 12237.3359375 81.06993865966797 36187.67578125 83.08555603027344 8152.1376953125 85.07608032226562 40199.43359375 85.10118103027344 31928.0 85.46011352539062 6630.6279296875 88.07573699951172 19829.513671875 89.0597915649414 8282.1689453125 90.56837463378906 6151.5859375 91.0542984008789 34686.51953125 95.06047058105469 126075.21875 95.08557891845703 58101.37109375 96.04451751708984 12398.05859375 97.07611083984375 120908.640625 97.1011962890625 8484.5615234375 98.06010437011719 29409.8359375 102.09124755859375 6794.04638671875 103.05438995361328 21572.9296875 107.04946899414062 12280.8671875 107.8611068725586 6893.14697265625 108.279541015625 6124.50927734375 109.10127258300781 15424.2939453125 112.08707427978516 441962.9375 113.07112121582031 27976.33203125 114.10269927978516 100256.7421875 115.08674621582031 180976.875 116.06830596923828 10218.77734375 116.07078552246094 139069.359375 120.08094024658203 293756.4375 130.09762573242188 87873.5 131.0492706298828 9565.7451171875 140.08204650878906 10402.826171875 148.85406494140625 6382.9814453125 157.1084442138672 9357.611328125 158.09251403808594 139949.734375 166.08628845214844 40069.3515625 167.7108154296875 6844.31494140625 169.55418395996094 5661.69482421875 170.0967559814453 6970.51025390625 175.11915588378906 97223.546875 183.56996154785156 7430.15087890625 191.69308471679688 5624.98046875 200.10702514648438 12606.34765625 216.1497039794922 8807.763671875 217.13381958007812 13734.9423828125 242.1293182373047 10930.28515625 246.11241149902344 10066.0810546875 252.7662353515625 7868.33056640625 256.2638244628906 98783.9375 259.1552734375 12184.205078125 262.1553039550781 15189.4052734375 263.1398620605469 8346.4580078125 288.1343994140625 9199.392578125 305.1618347167969 32884.67578125 310.31097412109375 7107.3515625 334.32049560546875 7443.68310546875 350.3171081542969 18195.857421875 353.31658935546875 10772.875 354.3002624511719 62365.2109375 378.31158447265625 43434.671875 384.3139953613281 6769.91650390625 395.33837890625 133139.59375 396.3232727050781 14912.240234375 406.5168151855469 7089.11328125 407.20831298828125 6363.4580078125 413.3489074707031 307577.84375 497.59857177734375 6900.865234375 542.4071655273438 9495.23046875 543.390869140625 9618.9716796875 560.4173583984375 3219383.25 561.420166015625 28274.8671875 573.2003173828125 8596.1533203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPN PEPMASS=560.416994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPN SCANS=2367 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03k9-4800090000-88cb0b6093ec90cf1259 MS2_EXPLAINED_INTENSITY=0.5513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556755065918 40098.68359375 61.38065719604492 3429.264404296875 62.26878356933594 62951.6015625 64.13021850585938 3227.978759765625 64.34344482421875 2893.282958984375 64.63353729248047 3245.810546875 67.0542984008789 12949.12890625 67.81544494628906 3376.721923828125 68.04949951171875 5546.34814453125 68.52533721923828 2916.10400390625 68.76292419433594 3295.302978515625 69.06995391845703 4321.1748046875 70.06336975097656 4417.96240234375 70.06517791748047 398269.6875 71.04920196533203 10239.6953125 71.08561706542969 11700.9951171875 72.08082580566406 36416.453125 72.99114990234375 3248.333251953125 74.1125717163086 3155.065673828125 78.25151824951172 3038.88916015625 81.06993865966797 10486.900390625 81.69743347167969 2925.8857421875 82.6072998046875 3237.409912109375 83.08556365966797 6381.86865234375 84.08079528808594 3841.19091796875 84.66645050048828 3061.492431640625 85.07608032226562 8021.85498046875 85.10124969482422 10139.2685546875 88.0759048461914 4425.83642578125 89.05964660644531 3899.05126953125 91.0542984008789 18701.671875 92.21389770507812 3317.371826171875 93.06990814208984 15832.86328125 94.16053771972656 3138.6943359375 95.06046295166016 10254.1494140625 95.08566284179688 14629.8251953125 97.07612609863281 21829.169921875 98.06018829345703 5852.2275390625 103.05431365966797 63681.50390625 109.10137939453125 4622.17822265625 110.7841796875 3202.27734375 112.08706665039062 88556.8515625 113.07117462158203 5464.94384765625 114.10273742675781 26874.443359375 115.08673858642578 42508.66796875 116.07077026367188 70932.8125 118.03523254394531 3357.541015625 118.06544494628906 4804.3056640625 120.08092498779297 857928.8125 122.40657806396484 3370.9189453125 125.7780532836914 3966.287353515625 130.09768676757812 34666.96484375 131.0492706298828 3729.680908203125 136.51919555664062 3759.654541015625 137.11892700195312 3395.56298828125 140.47080993652344 3112.177490234375 143.74305725097656 3238.11767578125 157.3797149658203 3491.89208984375 158.092529296875 61683.6484375 166.0864715576172 4022.560791015625 166.86912536621094 3603.842529296875 175.11911010742188 119237.8984375 176.30947875976562 3251.292236328125 177.910400390625 3538.945556640625 181.90093994140625 3309.332763671875 190.09762573242188 19163.181640625 203.23635864257812 3304.01318359375 227.3879852294922 4695.5615234375 238.63998413085938 3799.14111328125 256.26397705078125 8540.5888671875 280.22943115234375 3728.9326171875 288.1343078613281 3604.728759765625 305.1612548828125 8787.7861328125 333.86041259765625 3755.076904296875 350.3170471191406 5866.1943359375 358.3106384277344 9304.078125 378.3124694824219 4954.3115234375 386.30535888671875 9187.2421875 395.3388671875 19036.7265625 413.34906005859375 35261.59765625 542.4061279296875 6851.4375 560.4173583984375 1588948.25 561.4218139648438 19798.060546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPO PEPMASS=554.452912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H59N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(36)33-26(23-24-27(32)35)30(37)34-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=NVVNMEDTPFGVNV-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPO SCANS=4262 ADDUCT=[M+H]+ EXACTMASS=553.44547 FORMULA=C31H59N3O5 SPLASH=splash10-001j-7900000000-0b93a8a8e4323dfd17dc MS2_EXPLAINED_INTENSITY=0.9608 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.23243713378906 41384.05859375 67.38633728027344 36428.828125 69.06995391845703 392213.0625 70.06519317626953 47393.31640625 83.06047058105469 598938.5 84.04446411132812 5201517.5 84.08084869384766 854804.3125 85.02851867675781 102406.6796875 86.09651184082031 4341237.5 88.67455291748047 41686.6484375 91.06840515136719 38123.41796875 92.10148620605469 38565.86328125 95.0855712890625 47856.88671875 96.008544921875 42260.9765625 97.26028442382812 42369.22265625 99.68709564208984 32801.0859375 101.0710678100586 596958.8125 101.76451110839844 33140.5859375 102.05506134033203 127472.40625 106.7468490600586 36064.85546875 110.0713119506836 56550.8203125 119.54806518554688 33866.6328125 129.06600952148438 103189.109375 129.1024932861328 535022.25 130.05006408691406 5053414.0 130.08639526367188 34043.54296875 132.10202026367188 69530.6171875 147.07659912109375 7348434.0 147.1129150390625 60184.109375 151.48953247070312 40461.453125 161.83004760742188 39271.8203125 205.89569091796875 39959.015625 242.15023803710938 65119.58203125 255.30123901367188 37722.82421875 260.1606140136719 77807.0859375 260.2408142089844 36478.72265625 299.4838562011719 33685.875 312.326416015625 727122.5 380.388916015625 300414.96875 395.36376953125 72165.0234375 408.3837890625 136997.640625 423.3586730957031 682106.125 423.39447021484375 196763.328125 448.9183044433594 37297.546875 451.93658447265625 43226.77734375 527.47705078125 40513.390625 554.4896850585938 414274.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPP PEPMASS=569.463341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPP SCANS=3116 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-003r-8900120000-c06634a2f5cd497c0048 MS2_EXPLAINED_INTENSITY=0.8556 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.20508575439453 132876.078125 63.273929595947266 906173.4375 64.17179870605469 137542.65625 65.96328735351562 132533.3125 67.05427551269531 516519.53125 67.32246398925781 135182.625 67.36002349853516 139074.75 69.06991577148438 539180.0 70.06520080566406 525427.125 71.08560180664062 198571.734375 71.41475677490234 134960.484375 76.04527282714844 148454.1875 76.48380279541016 137681.78125 80.12000274658203 147956.0625 81.06988525390625 326638.03125 83.06037902832031 215947.46875 84.04441833496094 7664137.5 84.06078338623047 134016.28125 84.08079528808594 44836280.0 84.08544921875 159750.40625 85.02838134765625 215513.578125 85.08413696289062 157148.453125 85.10136413574219 147965.34375 85.80852508544922 182093.90625 87.8163070678711 157853.3125 93.41820526123047 151087.109375 95.04942321777344 169171.484375 95.08556365966797 178158.40625 98.41534423828125 141890.5625 99.80156707763672 151092.0 101.07099151611328 916244.3125 101.10743713378906 1042768.625 102.05508422851562 273971.9375 111.09185791015625 946684.25 112.0757827758789 703002.0 115.62936401367188 152926.203125 129.06631469726562 140742.28125 129.10238647460938 32164740.0 130.05001831054688 9104407.0 130.08641052246094 286815.90625 138.52195739746094 142126.671875 147.07652282714844 12536250.0 147.11297607421875 234785.4375 152.3057861328125 136702.453125 158.37841796875 143373.03125 163.25270080566406 147312.96875 167.86203002929688 145576.03125 195.1129608154297 279812.34375 205.0972900390625 214527.90625 220.5550079345703 139390.609375 220.7291259765625 131982.625 233.1191864013672 166509.125 240.13487243652344 170471.34375 275.171875 616822.3125 294.3167724609375 183822.609375 312.3256530761719 184957.15625 405.3845520019531 1106669.5 423.3757629394531 340343.15625 423.3947448730469 10859138.0 423.4136962890625 276310.3125 533.444580078125 212509.828125 551.4534912109375 595184.8125 552.4376831054688 787964.6875 569.4637451171875 16830692.0 569.4959106445312 234889.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPQ PEPMASS=569.463718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPQ SCANS=2991 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-001i-9501040000-5804e0531623a64efd8e MS2_EXPLAINED_INTENSITY=0.7703 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.27390670776367 334620.15625 63.2778205871582 38442.75 67.05425262451172 215861.796875 69.06999206542969 90766.3046875 70.02877044677734 68770.8203125 70.06505584716797 72867.8828125 71.08555603027344 176646.71875 72.81565856933594 37641.8828125 74.06024932861328 35278.5703125 81.06983947753906 98369.4296875 83.0587387084961 58160.578125 83.06039428710938 2361349.25 83.08553314208984 94881.3125 84.04440307617188 5401604.0 84.0807876586914 7531846.5 85.0284194946289 110969.7109375 85.06471252441406 50603.11328125 85.08407592773438 45736.4609375 85.1012191772461 108366.4921875 87.05530548095703 170187.84375 88.03929138183594 58090.7890625 88.07566833496094 99446.890625 89.0596694946289 37014.30078125 95.08558654785156 217298.34375 97.10107421875 50175.6640625 101.0710220336914 707054.8125 101.10738372802734 88575.640625 102.05506134033203 271464.3125 102.09139251708984 122613.0078125 103.29605865478516 34408.578125 109.10133361816406 51247.72265625 109.50846862792969 33048.63671875 111.09168243408203 141004.765625 113.51679992675781 35092.0703125 128.08169555664062 61007.3203125 129.0659942626953 205358.609375 129.10235595703125 2483938.0 129.10694885253906 55907.2421875 129.11785888671875 36500.64453125 130.04994201660156 628020.0 130.08636474609375 1881599.5 132.8632049560547 39239.02734375 135.70687866210938 33977.5546875 139.08663940429688 54796.57421875 142.19483947753906 37267.88671875 144.10202026367188 193541.421875 147.1128692626953 2825903.75 157.0972442626953 102028.4140625 161.1282501220703 180320.359375 167.1177520751953 48563.72265625 171.11273193359375 74756.9609375 195.11279296875 87330.609375 213.12356567382812 68917.9140625 213.2050018310547 35326.87890625 224.4092559814453 38734.390625 239.14993286132812 70617.28125 240.13441467285156 96518.578125 255.80642700195312 48677.02734375 257.16094970703125 168700.796875 258.1449890136719 214197.953125 267.15234375 37904.9765625 275.17156982421875 74505.578125 312.3262634277344 2290088.25 322.84307861328125 35436.52734375 350.3417663574219 44402.97265625 378.3370666503906 87219.625 395.3630065917969 141070.0 421.4622802734375 42459.58203125 423.3583068847656 1534110.125 423.3949890136719 71067.5703125 480.1966857910156 43974.609375 549.9445190429688 40170.28515625 551.4529418945312 203147.390625 551.4898071289062 60394.03515625 552.4371337890625 267974.375 569.4332885742188 68505.921875 569.4637451171875 7676657.5 569.4989013671875 767169.5 569.5238647460938 44435.53125 570.4633178710938 70108.1015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPR PEPMASS=572.409363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPR SCANS=3252 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-001i-9403200000-301f4c0e48e1591c5596 MS2_EXPLAINED_INTENSITY=0.9351 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01069259643555 195481.3125 63.60617446899414 28156.74609375 63.68374252319336 15391.4873046875 67.05430603027344 151117.9375 69.06993103027344 97941.7578125 70.06513214111328 39502.62109375 71.0492172241211 25786.349609375 71.08560180664062 253006.46875 71.60748291015625 11610.7099609375 74.06010437011719 106765.390625 79.05425262451172 21688.197265625 81.06993103027344 130385.5859375 83.06039428710938 4483988.0 83.06326293945312 20907.265625 83.06356048583984 15531.9140625 83.08557891845703 117294.96875 84.0408706665039 22151.689453125 84.04434204101562 6964143.0 84.04768371582031 23339.15625 84.04845428466797 16177.583984375 84.08082580566406 2386748.75 85.02845764160156 226201.578125 85.0477294921875 28325.412109375 85.0778579711914 34454.24609375 85.08419036865234 626901.625 85.0868148803711 14003.03125 85.10126495361328 131209.140625 86.08755493164062 57792.953125 88.07573699951172 316864.03125 94.0650634765625 30995.91015625 95.01280212402344 32325.6640625 95.0855941772461 206818.828125 96.50035858154297 12929.4794921875 97.10122680664062 76543.3125 100.07569885253906 11757.1689453125 101.07102966308594 1240731.5 101.10738372802734 42615.8828125 102.05503845214844 174311.328125 102.09141540527344 170373.6875 102.11048889160156 12858.576171875 104.05293273925781 405478.40625 105.84019470214844 13049.3310546875 109.10124206542969 69195.171875 111.09171295166016 33896.72265625 111.11692810058594 20495.703125 112.03947448730469 16457.98046875 112.07579040527344 40532.51953125 113.07889556884766 16485.57421875 116.1070785522461 58645.859375 122.06018829345703 64747.6640625 123.11695861816406 46827.9921875 125.09622192382812 15226.7607421875 129.06600952148438 475852.15625 129.1023712158203 1423888.875 130.04998779296875 1241564.75 130.08639526367188 31934.58203125 130.09927368164062 51990.91796875 130.10574340820312 417575.78125 130.10870361328125 17831.845703125 131.1065216064453 45497.6875 131.10906982421875 36728.10546875 133.03192138671875 319784.3125 137.13247680664062 19143.861328125 139.086669921875 25845.349609375 140.8062744140625 13336.8818359375 147.1128387451172 15928.1240234375 150.05841064453125 551834.8125 166.09754943847656 15803.208984375 167.0816192626953 420186.78125 183.63710021972656 12454.35546875 191.7552032470703 11736.5556640625 200.20101928710938 17647.060546875 207.34999084472656 12025.4296875 213.08714294433594 219207.640625 214.10089111328125 17055.15234375 215.0849151611328 48029.1171875 232.11245727539062 13902.4775390625 243.07972717285156 45845.68359375 260.1065368652344 311187.34375 260.1153869628906 12553.7646484375 261.0906066894531 475017.125 266.3625793457031 12448.037109375 277.2895812988281 22412.8359375 295.29974365234375 105752.96875 312.3262634277344 5876917.0 312.34637451171875 22368.91796875 312.35015869140625 39651.703125 313.33001708984375 76345.7421875 332.2939147949219 12436.76171875 350.3423156738281 68180.109375 353.352783203125 26740.3515625 378.3370361328125 286376.90625 395.36346435546875 459335.75 405.3852233886719 24131.359375 407.3906555175781 31552.017578125 423.3583068847656 3792349.75 423.3944091796875 202669.453125 424.3617248535156 62562.48828125 424.3983459472656 127797.78125 425.4016418457031 327247.59375 425.7072448730469 13119.6640625 428.40277099609375 15922.5419921875 441.4050598144531 16780.3359375 443.4107360839844 15850.888671875 541.0890502929688 11541.92578125 554.4442749023438 61816.71484375 559.4583740234375 13668.7734375 572.4198608398438 27267.822265625 572.4530639648438 722969.75 572.4944458007812 13864.4423828125 575.8104248046875 11882.712890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPS PEPMASS=572.409364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPS SCANS=1596 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-00lr-9335000000-3b4db5191a7deed86924 MS2_EXPLAINED_INTENSITY=0.9749 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01072311401367 28570.306640625 62.45388412475586 3788.56298828125 67.05430603027344 8116.30224609375 69.06986236572266 5706.0009765625 71.08561706542969 21748.775390625 74.06014251708984 5985.70068359375 81.06993865966797 5974.51611328125 83.0604248046875 414528.5625 83.08557891845703 8631.1279296875 84.04301452636719 3189.34228515625 84.04444122314453 677268.1875 84.0478515625 4197.6083984375 84.08082580566406 46472.02734375 85.0284194946289 17829.486328125 85.10124206542969 7627.79443359375 86.8490982055664 4087.1220703125 88.07573699951172 27102.544921875 89.65150451660156 4093.2802734375 93.5738754272461 3924.12451171875 94.20191192626953 3433.17333984375 95.08561706542969 13210.0947265625 101.07103729248047 84176.9375 102.05501556396484 12767.66796875 102.09149932861328 14572.6328125 104.05300903320312 36938.7734375 104.48440551757812 3768.81591796875 105.06997680664062 9426.619140625 108.59382629394531 3670.405517578125 109.1014404296875 4902.2783203125 111.91383361816406 3329.943359375 116.10707092285156 6166.32861328125 121.14928436279297 3715.25341796875 127.92566680908203 4199.61962890625 129.06594848632812 35971.140625 129.10243225097656 26691.728515625 130.0500030517578 95997.4453125 133.03199768066406 33043.60546875 133.0860595703125 11230.8291015625 135.49415588378906 4202.16748046875 141.66619873046875 3388.872314453125 150.0584716796875 47276.02734375 163.8993377685547 4017.7412109375 167.0816192626953 49274.78125 198.56504821777344 4162.5830078125 213.08726501464844 30897.4921875 256.2637634277344 453883.3125 260.1064758300781 27635.50390625 261.090576171875 36447.7421875 288.62255859375 3644.39208984375 294.27947998046875 5725.2099609375 295.0428161621094 3588.694580078125 304.92388916015625 3482.86181640625 322.2743835449219 12429.365234375 328.9548034667969 4275.39794921875 339.3008117675781 48671.09375 356.5290832519531 3482.441162109375 367.280029296875 8063.71923828125 367.2957458496094 645535.9375 367.3314208984375 6341.66015625 368.29888916015625 12816.544921875 377.0196838378906 4134.53955078125 390.5487976074219 3729.7470703125 451.31719970703125 8163.58544921875 468.3436584472656 9993.71484375 516.3477783203125 5221.416015625 516.3834838867188 6754.41064453125 552.6031494140625 4105.64697265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPT PEPMASS=588.4369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32(39)36-29(25-26-31(35)38)33(40)37-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H2,35,38)(H,36,39)(H,37,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=VWBQGPYKADBGPB-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPT SCANS=4162 ADDUCT=[M+H]+ EXACTMASS=587.42982 FORMULA=C34H57N3O5 SPLASH=splash10-008a-2900000000-8b0e77c89c1bfb272146 MS2_EXPLAINED_INTENSITY=0.9676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.69493865966797 20451.078125 65.22163391113281 25399.779296875 66.47633361816406 22553.216796875 67.05422973632812 37754.6328125 68.43373107910156 27642.376953125 69.72677612304688 21489.646484375 71.0855712890625 40810.1796875 76.56661224365234 28196.09765625 78.25460052490234 32767.671875 78.401123046875 23711.28515625 80.73908996582031 21796.2578125 81.0699462890625 33603.765625 83.06036376953125 68744.5703125 84.04443359375 4341234.0 84.0808334350586 936406.8125 84.08247375488281 40579.984375 85.02845764160156 47855.22265625 86.44992065429688 24755.783203125 91.05437469482422 73892.625 93.0699462890625 169457.484375 93.19691467285156 22507.224609375 95.0491943359375 27198.7890625 101.07105255126953 515256.46875 102.05504608154297 141062.625 103.0543441772461 625261.375 105.07002258300781 33250.84765625 111.25999450683594 22804.150390625 118.0654067993164 28668.927734375 120.08091735839844 7424479.0 121.08426666259766 63180.3515625 129.10240173339844 571712.9375 130.0417938232422 28807.39453125 130.0500030517578 4450526.0 130.08645629882812 51905.3046875 131.0492706298828 32646.314453125 131.0532684326172 24118.373046875 147.0765380859375 6760336.0 147.11279296875 83794.65625 148.2620086669922 27215.103515625 159.5544891357422 21983.89453125 163.082763671875 29233.486328125 165.10238647460938 26443.939453125 172.3251953125 25795.853515625 195.76710510253906 20721.873046875 222.09176635742188 25029.501953125 241.09173583984375 23796.05078125 248.10633850097656 23336.025390625 259.68865966796875 24108.052734375 268.6153869628906 23788.603515625 294.14532470703125 134548.765625 312.3260498046875 90794.5625 335.66351318359375 27333.185546875 405.3835144042969 34470.61328125 414.3735046386719 135917.265625 423.35791015625 27788.20703125 423.3945007324219 169831.84375 441.4052429199219 24035.810546875 442.3684997558594 161669.3125 481.99334716796875 26204.3671875 519.8006591796875 23736.109375 588.4324340820312 25417.05859375 588.4426879882812 26997.54296875 588.4733276367188 291444.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPU PEPMASS=564.398368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Thr (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H55N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)31-24(21-22-25(30)34)28(36)32-27(23(2)33)29(37)38/h23-24,27,33H,3-22H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XKQRQHOKYIPQCC-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPU SCANS=3569 ADDUCT=[M+Na]+ EXACTMASS=541.40909 FORMULA=C29H55N3O6 SPLASH=splash10-03di-0100090000-9dd0c38cf9c0700a0108 MS2_EXPLAINED_INTENSITY=0.2327 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.24332046508789 4965.24609375 62.711097717285156 104306.5234375 65.57379913330078 4776.0068359375 73.87874603271484 5456.97802734375 74.05998992919922 7148.84521484375 75.96687316894531 5101.49755859375 80.4828109741211 5072.291015625 83.06038665771484 17438.822265625 84.04444885253906 7066.49609375 87.05534362792969 6360.33447265625 89.10783386230469 4633.7451171875 90.92864990234375 5692.3896484375 91.37348937988281 5003.56787109375 93.04480743408203 8618.1015625 95.06050872802734 8196.9853515625 100.49596405029297 4928.86865234375 101.68682861328125 5567.1669921875 105.07010650634766 6133.958984375 107.04932403564453 8287.7255859375 108.51699829101562 4963.7255859375 108.74139404296875 5094.115234375 110.07144165039062 132934.625 111.77323913574219 4746.68115234375 116.72593688964844 5094.28515625 117.33279418945312 4607.26416015625 123.05306243896484 66035.296875 124.0370101928711 35738.2890625 124.72716522216797 5080.92919921875 151.04794311523438 95863.6484375 152.03195190429688 56864.5625 156.0769500732422 28386.115234375 158.75282287597656 5441.798828125 169.05853271484375 58288.11328125 177.1479034423828 5774.50146484375 187.77879333496094 5057.73681640625 192.02687072753906 20094.322265625 207.0737762451172 7751.50146484375 208.10580444335938 10122.4619140625 209.0533447265625 10168.1162109375 213.09878540039062 5243.2841796875 242.1177520751953 8059.54052734375 250.5596466064453 5046.57373046875 252.0957489013672 145209.15625 311.35736083984375 4835.64697265625 338.7653503417969 5071.6162109375 404.3630065917969 7980.185546875 432.3587951660156 11775.1416015625 546.3868408203125 30291.703125 547.3715209960938 46581.44140625 547.3931274414062 5075.4140625 564.3984375 2568049.75 564.4314575195312 19370.240234375 564.4578857421875 14043.68359375 565.40087890625 36668.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPV PEPMASS=604.432068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)36-29(24-25-31(35)39)33(41)37-30(34(42)43)26-27-20-22-28(38)23-21-27/h20-23,29-30,38H,2-19,24-26H2,1H3,(H2,35,39)(H,36,40)(H,37,41)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=CTFONTPIRZQEFT-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPV SCANS=3523 ADDUCT=[M+H]+ EXACTMASS=603.42474 FORMULA=C34H57N3O6 SPLASH=splash10-001s-3900000000-5a7c5fa7517e2e1499bf MS2_EXPLAINED_INTENSITY=0.9659 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 72.21630096435547 16264.5439453125 81.06990051269531 31318.341796875 82.7019271850586 20633.5234375 83.55488586425781 18612.810546875 84.04447174072266 2552438.25 84.04621887207031 16927.744140625 84.04679107666016 25772.873046875 84.08084869384766 269716.625 84.8193130493164 16642.3359375 85.02845764160156 36253.59375 85.04790496826172 18533.998046875 85.68875122070312 18003.775390625 91.05432891845703 1065898.625 91.05620574951172 39278.09375 94.06526184082031 33295.0390625 101.0710678100586 216410.984375 102.0550308227539 62922.5625 102.79090881347656 17805.29296875 107.04932403564453 40250.13671875 108.0811767578125 24230.470703125 109.0649642944336 20723.615234375 113.08641052246094 17314.611328125 118.06537628173828 47012.296875 119.04937744140625 627988.8125 119.77384948730469 17774.4140625 120.89156341552734 16470.828125 121.23361206054688 21365.23046875 121.7233657836914 18850.310546875 129.1024627685547 158018.828125 130.0500946044922 2742737.0 135.02757263183594 17645.302734375 136.02569580078125 16787.06640625 136.07589721679688 2799101.75 139.84280395507812 17498.630859375 147.0442657470703 26446.533203125 147.07659912109375 3966559.0 148.08001708984375 23714.29296875 153.0985565185547 20339.080078125 181.0974578857422 30136.201171875 212.4539794921875 17796.8984375 219.5631103515625 17848.087890625 226.01622009277344 19597.0703125 227.38455200195312 21769.529296875 239.32302856445312 18137.306640625 266.1357727050781 19120.501953125 287.6603698730469 18447.947265625 310.1401672363281 74187.734375 351.3464660644531 29551.888671875 403.9040222167969 17338.765625 423.3951416015625 35068.6171875 430.3681335449219 135966.0625 458.3635559082031 73420.328125 501.1988220214844 19201.830078125 529.391357421875 25308.06640625 530.3857421875 185275.515625 584.1536865234375 19443.419921875 604.4686889648438 51298.73046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPW PEPMASS=507.390313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPW SCANS=3497 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2900220000-f85b9b5a91a1a2cd8fd4 MS2_EXPLAINED_INTENSITY=0.8385 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.36855697631836 34442.3984375 54.375694274902344 43303.9765625 54.96906661987305 42112.46484375 56.04949951171875 220030.296875 56.25962448120117 45911.91796875 56.37688064575195 295703.46875 57.06995391845703 189000.953125 57.20878982543945 37294.390625 57.78037643432617 38842.6015625 58.580379486083984 42224.421875 59.1184196472168 42807.046875 63.55584716796875 43400.6796875 64.99134826660156 38092.1171875 65.90845489501953 47963.109375 68.04952239990234 162768.4375 69.47545623779297 38880.05859375 71.0855941772461 53213.5625 71.2579116821289 42290.6796875 73.05288696289062 41053.109375 81.04473114013672 231869.953125 81.06988525390625 81551.046875 82.05254364013672 147862.84375 83.06043243408203 3145884.0 85.10142517089844 63605.86328125 86.03172302246094 38900.609375 93.04479217529297 2388672.0 94.3016128540039 43333.07421875 95.06044006347656 1228971.75 95.86309051513672 45047.13671875 95.96907806396484 44965.48046875 100.76698303222656 41989.46484375 110.04004669189453 76211.6875 110.04229736328125 56406.49609375 110.06498718261719 63783.30859375 110.06613159179688 62733.1953125 110.07125091552734 28009406.0 110.0762939453125 108206.8046875 110.10099029541016 64961.06640625 111.05531311035156 141231.234375 111.07470703125 47531.10546875 112.27301788330078 43929.89453125 112.75883483886719 39787.16796875 118.42330932617188 38844.47265625 121.03994750976562 78517.21875 122.07137298583984 94965.421875 131.70726013183594 37950.44921875 137.1173858642578 47218.75390625 138.06642150878906 88104.8671875 148.4744110107422 40141.71484375 150.06619262695312 73276.5546875 167.09274291992188 99737.4140625 195.08778381347656 298902.0 213.09840393066406 1400360.375 254.4073486328125 44484.44921875 277.7960510253906 46717.14453125 388.3692932128906 135991.375 395.35870361328125 39752.1171875 404.36376953125 3357391.5 409.34283447265625 114710.0390625 432.3587646484375 4439035.5 450.36920166015625 92755.796875 476.5613098144531 41720.19140625 489.3804016113281 951297.6875 507.3908386230469 7106658.5 508.39361572265625 62289.05859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPX PEPMASS=507.390387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPX SCANS=3546 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-0bt9-1900030000-49ad2ec3c6951f7f8b65 MS2_EXPLAINED_INTENSITY=0.7586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543212890625 116713.5 56.049583435058594 151818.78125 56.37690734863281 1016098.1875 57.066707611083984 75394.2265625 57.069942474365234 346605.625 67.0543441772461 210975.546875 67.10447692871094 86781.2890625 71.08563995361328 319795.21875 75.63839721679688 82733.4140625 80.65471649169922 96742.2890625 81.0447769165039 206387.328125 81.06993865966797 242665.625 82.05269622802734 270684.53125 83.0604476928711 3054868.25 83.08554077148438 104999.5078125 85.10123443603516 150754.03125 89.76717376708984 94027.71875 93.04483795166016 2398453.5 94.05255889892578 153136.15625 95.06048583984375 3159285.25 95.08567810058594 303780.84375 110.06642150878906 119532.0390625 110.06698608398438 144194.515625 110.0713882446289 36929508.0 110.07798767089844 71037.15625 110.0788345336914 74856.9765625 110.7785873413086 87668.40625 111.05546569824219 213454.625 111.60527038574219 83337.3203125 112.087158203125 236750.546875 120.58700561523438 82456.78125 122.07147216796875 2780068.75 134.0714569091797 481208.78125 138.06634521484375 107493.9140625 149.59056091308594 84890.359375 150.06626892089844 735908.375 156.07691955566406 21148224.0 166.0613250732422 255266.265625 167.09291076660156 1386895.5 172.42254638671875 94987.5625 176.498779296875 95044.609375 178.06121826171875 999562.9375 195.0878448486328 1716550.75 213.09848022460938 2782472.5 224.7334442138672 93157.8828125 227.38626098632812 105783.1484375 273.7245178222656 103352.578125 342.05047607421875 93010.6328125 351.3374938964844 220643.75 393.82867431640625 81632.3984375 404.3638916015625 525770.375 417.19775390625 94132.1484375 432.3592224121094 557727.4375 437.8199462890625 96984.9453125 445.3915100097656 135718.375 489.3801574707031 1083105.125 507.39093017578125 23473358.0 508.39422607421875 155532.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPY PEPMASS=507.390533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPY SCANS=2511 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2902010000-784f3ef7521780cfc1f8 MS2_EXPLAINED_INTENSITY=0.8594 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.65556335449219 7462.30322265625 54.81588363647461 7516.5458984375 56.04949951171875 40800.71484375 56.37688064575195 58516.02734375 57.06990051269531 33153.79296875 68.04957580566406 34402.91796875 69.06983184814453 19187.33984375 71.0855941772461 14930.505859375 74.09980773925781 10063.791015625 79.57178497314453 8129.6650390625 81.04472351074219 41304.68359375 81.06986236572266 8735.7724609375 82.05259704589844 33612.47265625 83.06043243408203 557276.3125 83.06178283691406 8137.8388671875 85.101318359375 7965.66162109375 85.35897064208984 9053.6328125 86.09648895263672 331791.0625 88.01447296142578 8425.3984375 89.0003433227539 8274.0341796875 93.0447998046875 480384.15625 95.06046295166016 279006.6875 97.1883773803711 9119.4794921875 105.0699462890625 44732.703125 106.0733413696289 10799.5859375 109.30963134765625 7948.10595703125 110.04214477539062 8816.216796875 110.06629943847656 30411.705078125 110.07125854492188 5250331.5 110.07685852050781 11826.361328125 110.0790023803711 10240.771484375 110.10162353515625 15292.953125 111.05538940429688 15360.001953125 111.07478332519531 12197.3505859375 115.69113159179688 8120.17431640625 116.66532135009766 8095.2392578125 125.4549331665039 7614.1455078125 138.0662384033203 15255.095703125 156.07688903808594 1127261.75 166.06103515625 12802.9921875 168.39599609375 8431.935546875 178.13409423828125 46176.80078125 198.43978881835938 7408.611328125 201.89712524414062 8757.625 217.96792602539062 9038.33203125 223.1552734375 38161.41015625 251.15069580078125 31058.81640625 269.15277099609375 14882.98046875 269.16107177734375 97496.5859375 290.2403869628906 9724.51953125 318.9501953125 7962.52197265625 332.3061218261719 16590.255859375 334.0885314941406 7540.19140625 348.3012390136719 563838.875 348.315673828125 9376.396484375 349.3040771484375 10687.7353515625 376.2961120605469 1062721.125 377.2989807128906 8084.6005859375 394.3067626953125 53803.06640625 432.194091796875 7923.83203125 480.3897705078125 8443.787109375 482.8998718261719 7844.78662109375 489.3803405761719 79195.953125 507.32958984375 12775.7783203125 507.33941650390625 8924.3583984375 507.3561706542969 19085.462890625 507.364013671875 30229.837890625 507.39080810546875 1296028.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWPZ PEPMASS=501.37207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWPZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWPZ SCANS=3641 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-3900000000-cb1b081db246666ee310 MS2_EXPLAINED_INTENSITY=0.9495 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.87440872192383 30146.28515625 55.0543327331543 98812.609375 56.0482292175293 33476.91796875 56.04844284057617 38627.89453125 56.049530029296875 2191130.0 57.01348876953125 31643.45703125 57.05287170410156 137452.96875 57.06993103027344 590295.125 57.27232360839844 31045.708984375 58.07327651977539 30959.515625 60.044471740722656 90351.609375 61.010704040527344 1614282.375 62.01414108276367 76397.5703125 63.008419036865234 27184.365234375 66.34605407714844 27224.095703125 67.05426788330078 248653.453125 68.04951477050781 155672.609375 69.06996154785156 133369.046875 69.33537292480469 30886.478515625 70.07334899902344 27918.435546875 71.0855712890625 363655.09375 72.08905792236328 34510.53515625 72.94625091552734 25295.619140625 73.2567367553711 26026.904296875 74.02377319335938 62456.08203125 74.06009674072266 245125.765625 81.0699234008789 226060.46875 82.0732421875 34444.1875 83.08549499511719 123444.328125 84.04447937011719 119306.75 84.66088104248047 29410.2734375 85.02851867675781 48230.7265625 85.10122680664062 191045.390625 86.71185302734375 25222.91796875 87.02632904052734 312096.375 88.0298080444336 35436.6328125 95.08563232421875 328356.9375 96.04454803466797 39543.13671875 97.1012954711914 112471.796875 98.06009674072266 38130.16015625 102.05508422851562 591142.8125 103.0585708618164 29006.681640625 104.05294799804688 4154579.5 105.05242156982422 43745.22265625 105.05628967285156 344249.75 109.10130310058594 178840.28125 111.116943359375 37569.94921875 113.07107543945312 802077.1875 113.85633850097656 28267.3671875 120.06575012207031 58936.109375 123.11692810058594 50879.31640625 125.07109069824219 88342.71875 125.13261413574219 34079.94921875 128.52523803710938 30607.44921875 130.05007934570312 53944.21875 133.03192138671875 2532638.75 134.03126525878906 38480.734375 134.03538513183594 193345.21875 137.1325225830078 32408.482421875 145.770263671875 24123.3984375 149.3748779296875 28037.7890625 150.05841064453125 8529007.0 151.0580596923828 50191.08203125 151.06167602539062 528712.8125 151.06536865234375 33997.08203125 159.07650756835938 304115.71875 161.07447814941406 243387.28125 171.0765838623047 352756.40625 185.5862274169922 28351.88671875 189.06939697265625 32191.216796875 207.0800018310547 538757.875 211.6413116455078 27451.185546875 238.29991149902344 30217.912109375 242.6066131591797 26864.181640625 269.34661865234375 28423.095703125 277.2891540527344 26158.25 285.5305480957031 28857.49609375 295.2996826171875 214058.96875 324.326171875 260729.9375 350.3409118652344 41664.24609375 351.34442138671875 56821.5234375 352.3213806152344 587515.1875 382.331298828125 29324.98046875 396.34735107421875 199702.671875 397.35089111328125 684479.125 399.3487854003906 133109.453125 427.34295654296875 99062.7421875 444.3504943847656 124245.625 445.3541259765625 688593.25 465.3692321777344 271380.59375 483.3795471191406 315847.59375 483.7644958496094 28207.287109375 502.632568359375 31060.541015625 504.1087341308594 27577.794921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ0 PEPMASS=501.372101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ0 SCANS=1889 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-4910000000-e99edd0fd38a2de70907 MS2_EXPLAINED_INTENSITY=0.9577 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426025390625 4016.28466796875 56.04954147338867 85927.1484375 57.06993865966797 22754.984375 61.01073455810547 56921.87109375 67.05426788330078 8994.1494140625 68.04950714111328 4032.6875 69.06990814208984 5381.3603515625 70.02887725830078 4621.01513671875 70.2040023803711 2907.54931640625 71.0855941772461 24561.90234375 74.0237045288086 6693.296875 74.06004333496094 3572.6171875 77.60307312011719 3272.50146484375 81.06996154785156 14312.1064453125 82.92142486572266 2815.987060546875 83.0854721069336 4776.927734375 84.0444564819336 85625.890625 84.080810546875 7713.38525390625 84.87539672851562 2665.69482421875 85.02852630615234 5300.509765625 85.1012191772461 12269.4443359375 87.02635192871094 12070.08203125 88.03938293457031 48457.921875 88.80178833007812 3307.311767578125 91.05414581298828 2853.7373046875 95.08563995361328 18245.6953125 101.03097534179688 2918.5419921875 102.05509185791016 51004.890625 104.05297088623047 149924.140625 105.06993103027344 3764.412353515625 105.41680145263672 3022.8974609375 109.101318359375 9223.376953125 110.50758361816406 3060.82861328125 112.17023468017578 3285.864501953125 113.07111358642578 43820.23828125 113.23167419433594 3305.919677734375 116.8364028930664 3497.39990234375 129.1023712158203 3427.939697265625 130.0501708984375 13493.060546875 131.17710876464844 2934.205322265625 133.03196716308594 78380.953125 133.06100463867188 3838.193603515625 136.03948974609375 5846.384765625 147.07705688476562 3674.922607421875 147.08058166503906 9085.0625 148.06056213378906 51661.3671875 150.05848693847656 407552.96875 159.0765380859375 17477.158203125 161.074462890625 10868.375 161.2208251953125 3043.309326171875 162.4353485107422 3245.099609375 189.06959533691406 6466.107421875 207.08001708984375 27239.232421875 239.23707580566406 5365.35498046875 252.6092529296875 2836.855712890625 268.2640075683594 13331.76171875 281.6007385253906 2998.283447265625 294.65802001953125 2989.748291015625 296.2587890625 52261.86328125 327.07269287109375 3054.935546875 354.2643737792969 9005.1767578125 365.46466064453125 2860.138671875 368.27984619140625 8236.125 380.66064453125 2840.646484375 397.3060302734375 6686.25244140625 405.4306335449219 2961.19189453125 445.3097229003906 11954.96484375 522.1030883789062 3113.37255859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ1 PEPMASS=517.40005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ1 SCANS=4374 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-0900000000-bfc7ebc4c5fe9a68438f MS2_EXPLAINED_INTENSITY=0.9662 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069889068603516 35512.46484375 58.11290740966797 9947.5517578125 65.07429504394531 9016.0185546875 65.78523254394531 9627.4912109375 71.08550262451172 36380.5546875 72.22203063964844 8808.662109375 73.25992584228516 9143.7841796875 74.06002044677734 10905.48828125 81.06993103027344 14082.0048828125 85.10115814208984 9906.83984375 91.0542984008789 31624.1796875 93.06991577148438 113251.46875 93.8787612915039 10782.9892578125 95.08545684814453 16791.40234375 103.05429077148438 434030.90625 105.0447769165039 9154.6162109375 105.10950469970703 10596.36328125 118.06529235839844 12364.3779296875 118.34312438964844 9410.6552734375 120.0718002319336 15224.0390625 120.07508850097656 27996.01953125 120.08069610595703 7006850.0 120.08649444580078 18526.65234375 120.08805084228516 21345.13671875 121.08419799804688 33875.875 149.63290405273438 9654.60546875 166.08607482910156 46273.90625 176.5399169921875 10931.0009765625 177.10240173339844 19578.744140625 220.50857543945312 9257.384765625 223.10772705078125 79212.0859375 257.6095886230469 9761.3134765625 275.23016357421875 11149.25390625 295.2998046875 10054.9404296875 390.2756652832031 9249.640625 402.5008239746094 9428.5234375 414.3731384277344 284895.375 442.3681945800781 172917.421875 502.1361389160156 9858.09765625 517.397216796875 19703.658203125 520.4293823242188 10795.091796875 527.6386108398438 9070.736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ2 PEPMASS=517.400085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ2 SCANS=4282 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00xr-1900000000-7028724d811f889e860e MS2_EXPLAINED_INTENSITY=0.9663 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05421829223633 20047.703125 55.340999603271484 11817.5068359375 57.06991195678711 207778.078125 57.80724334716797 10036.7099609375 63.452518463134766 13354.9580078125 66.27753448486328 10467.5478515625 67.05426788330078 121695.2734375 67.28069305419922 10437.16796875 69.06995391845703 58038.40625 71.08556365966797 219810.953125 72.47578430175781 11617.841796875 72.80647277832031 14225.267578125 76.83738708496094 11094.2880859375 79.05421447753906 37184.4765625 80.28780364990234 15343.1728515625 81.06991577148438 113305.15625 81.56481170654297 11029.734375 83.0855484008789 38689.6640625 85.1012191772461 87646.09375 86.06014251708984 10757.8134765625 90.05744934082031 12514.0966796875 91.02967834472656 10702.1552734375 91.05433654785156 22079.142578125 93.06998443603516 91118.703125 95.0491943359375 35628.24609375 95.0855941772461 182723.578125 97.10121154785156 35116.64453125 103.05430603027344 389367.09375 107.04920196533203 71392.796875 109.10131072998047 60168.328125 110.80167388916016 12105.333984375 111.11689758300781 21094.8671875 114.77523040771484 13592.7041015625 118.06521606445312 19973.724609375 120.07364654541016 17616.44140625 120.08084869384766 5559306.5 120.08648681640625 34305.2265625 121.08415222167969 28754.560546875 123.11691284179688 45649.6171875 125.13240814208984 13211.16796875 130.3970947265625 12928.6259765625 131.04928588867188 134074.34375 131.48997497558594 13929.052734375 132.080810546875 31354.91796875 133.28599548339844 10442.40234375 135.21420288085938 11928.158203125 135.96389770507812 10494.140625 142.51513671875 11905.90234375 149.05975341796875 73891.859375 152.05433654785156 12999.6875 153.85549926757812 11197.9052734375 166.08631896972656 3883926.75 166.09532165527344 16054.2373046875 177.10232543945312 272045.03125 205.0972137451172 37390.3359375 210.44993591308594 14739.4970703125 216.7884063720703 10892.3388671875 223.10787963867188 350744.125 245.0986785888672 11751.8974609375 255.8255615234375 11501.70703125 277.2891845703125 19177.68359375 295.2995910644531 115946.1640625 323.60662841796875 11499.6767578125 324.32623291015625 235616.6875 352.3211669921875 390769.15625 356.4624938964844 11040.8291015625 378.9410400390625 13103.205078125 434.0426330566406 13318.732421875 439.9566955566406 11368.080078125 487.27020263671875 12919.8212890625 517.3977661132812 25692.03515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ3 PEPMASS=484.410919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Pro (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h24H,2-23H2,1H3,(H,28,30)(H,32,33)/t24-/m0/s1 INCHIAUX=XSUUCJLWVCQNIW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ3 SCANS=2181 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-003r-9602200000-702ff61f8891dc405ad7 MS2_EXPLAINED_INTENSITY=0.8669 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.8235969543457 61552.625 54.692970275878906 8797.294921875 55.05429458618164 71571.0546875 55.63816452026367 9036.5126953125 56.04958724975586 70915.2578125 57.06998062133789 47151.3125 59.09931182861328 8491.63671875 59.425575256347656 8935.6923828125 63.440765380859375 11218.2626953125 65.48973846435547 8463.4091796875 67.05430603027344 72421.7734375 69.06991577148438 56789.0078125 70.0652084350586 24583.921875 70.78740692138672 9325.4287109375 71.08563232421875 44193.16015625 72.08084106445312 681760.0 80.0928955078125 9785.2353515625 81.0699234008789 29197.23828125 83.08549499511719 16222.8935546875 84.06085205078125 11993.4423828125 84.07784271240234 16549.427734375 84.08080291748047 3928459.5 84.08402252197266 14099.931640625 85.06485748291016 27498.337890625 85.08409881591797 11088.62890625 85.10123443603516 16878.712890625 88.86824035644531 10211.1650390625 89.05973815917969 13425.1064453125 94.0652084350586 14439.5537109375 95.04915618896484 15123.015625 95.08553314208984 25586.90625 97.10124969482422 10443.2958984375 100.5636978149414 8411.53515625 101.10742950439453 88259.9375 111.09175109863281 36668.67578125 112.07576751708984 69306.765625 113.37549591064453 10424.4306640625 116.5120620727539 9589.3203125 117.71637725830078 9409.5693359375 118.08644104003906 17796.99609375 129.10238647460938 3108968.5 130.08642578125 185510.296875 135.65223693847656 9170.34375 138.1277313232422 10174.1728515625 140.518310546875 8111.494140625 147.1129608154297 297853.8125 148.4460906982422 9616.919921875 151.9121551513672 9113.7626953125 154.78070068359375 8516.6484375 183.1490478515625 18836.6875 229.1547393798828 15166.5654296875 238.25338745117188 14720.1767578125 246.18118286132812 52837.609375 256.263916015625 14490.7216796875 310.3114013671875 21236.169921875 322.3108215332031 15832.03125 336.9067077636719 8883.158203125 338.3050537109375 12101.8291015625 349.3216247558594 127589.7890625 359.80615234375 10170.4130859375 367.3321838378906 1012729.5625 367.3532409667969 13265.2265625 385.3428649902344 138479.28125 430.3737487792969 9256.8427734375 438.40484619140625 16373.4755859375 448.39044189453125 16292.01953125 460.7119140625 9940.228515625 466.40045166015625 67050.90625 467.3855895996094 29360.5859375 484.4112548828125 1312516.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ4 PEPMASS=457.363919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ4 SCANS=3714 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7102900000-baaa7407812f2d7a6194 MS2_EXPLAINED_INTENSITY=0.9593 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.129940032958984 6257.8203125 52.366329193115234 5988.87353515625 55.054290771484375 12114.953125 56.686283111572266 6172.66357421875 57.06993865966797 75477.90625 57.445648193359375 6447.521484375 58.21440505981445 7402.986328125 60.044464111328125 760828.1875 60.76239776611328 5997.24267578125 67.05431365966797 22296.818359375 67.10782623291016 5669.2080078125 68.29486083984375 7796.025390625 69.06995391845703 14860.134765625 70.02879333496094 35501.984375 70.29629516601562 6228.224609375 71.06034851074219 10211.7880859375 71.0855712890625 34156.03125 74.023681640625 15078.236328125 76.03937530517578 42561.984375 80.07669830322266 6472.2578125 81.06990814208984 25746.435546875 83.08550262451172 15636.0615234375 84.08084869384766 54266.71875 85.10118103027344 18393.4765625 85.46239471435547 6562.15185546875 86.20036315917969 7501.626953125 88.03932189941406 9259.716796875 91.05432891845703 9836.4462890625 94.84098052978516 6771.67529296875 95.0856704711914 38245.265625 97.10123443603516 15930.88671875 98.09651947021484 45874.7109375 99.0553970336914 18600.7109375 100.0394515991211 35137.234375 109.10132598876953 9323.033203125 112.11226654052734 12333.4033203125 117.06597900390625 12140.197265625 119.04933166503906 7930.69091796875 135.53114318847656 6758.2861328125 136.0758056640625 27018.544921875 139.28256225585938 6423.46875 145.0609588623047 58663.609375 146.04490661621094 7517.93994140625 163.0716094970703 66879.0078125 178.68777465820312 6224.44287109375 208.58892822265625 6004.423828125 245.5863037109375 6353.64404296875 308.3314514160156 34869.01171875 336.3262939453125 158105.53125 352.3211669921875 71742.0234375 354.3370056152344 24597.009765625 364.3211364746094 18124.125 382.3321533203125 75853.765625 393.3479919433594 14489.1826171875 409.3431701660156 14449.78515625 411.3335876464844 7045.44140625 438.76702880859375 7135.1591796875 439.3533630371094 1635927.25 440.35638427734375 27199.505859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ5 PEPMASS=457.363809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ5 SCANS=3768 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-03ds-9702300000-8333e2240e18b99497ca MS2_EXPLAINED_INTENSITY=0.974 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 28937.6953125 57.0699462890625 193066.375 60.04447937011719 1320766.0 61.402748107910156 8040.61669921875 67.0543212890625 53981.26171875 69.04478454589844 16746.900390625 69.0699691772461 29953.298828125 70.02880859375 120207.375 71.08558654785156 121003.59375 74.92711639404297 8285.11328125 76.03941345214844 25867.970703125 81.0699462890625 83432.2734375 81.28495788574219 7756.7919921875 83.08557891845703 25450.04296875 84.04444885253906 15033.9365234375 84.0809097290039 14485.3193359375 85.10124969482422 72528.3203125 88.03939056396484 72707.75 91.0543441772461 21422.630859375 95.08562469482422 97778.6015625 97.10130310058594 36262.0234375 98.0965347290039 9999.0361328125 98.24604034423828 9962.3232421875 99.05538940429688 27282.359375 102.27577209472656 7565.822265625 102.31021881103516 7895.73388671875 106.04654693603516 8790.146484375 106.05001831054688 440571.96875 107.49693298339844 7769.8212890625 109.10134887695312 27250.611328125 111.11687469482422 12181.1708984375 111.95687103271484 7529.46044921875 116.03441619873047 460127.84375 117.06613159179688 15439.142578125 119.04930877685547 15268.2041015625 123.11714172363281 18138.50390625 129.57186889648438 9988.048828125 130.7811737060547 8212.76171875 136.07577514648438 79070.4375 142.93231201171875 7995.22607421875 145.06094360351562 780609.4375 152.2333526611328 9359.8740234375 163.07151794433594 123523.8515625 179.92408752441406 9377.0283203125 207.28924560546875 8514.6640625 219.21237182617188 9083.021484375 271.1788330078125 9459.7451171875 277.28912353515625 10580.76953125 295.29986572265625 70881.796875 302.4993896484375 8082.705078125 324.3265686035156 116967.7578125 336.3270263671875 32857.42578125 342.2293395996094 8237.2041015625 342.64404296875 7959.76611328125 352.32135009765625 202704.390625 354.3372802734375 70456.296875 364.3216857910156 28868.302734375 382.3320007324219 203490.640625 410.2516784667969 8061.86279296875 439.35345458984375 891791.875 440.3567199707031 12160.2578125 448.4616394042969 9451.3095703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ6 PEPMASS=533.39489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(35)32-25-30(36)33-28(31(37)38)24-26-20-22-27(34)23-21-26/h20-23,28,34H,2-19,24-25H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t28-/m0/s1 INCHIAUX=IUIOKZFYXYTKLW-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ6 SCANS=3782 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-3900010000-75f2233c45e54ce306e9 MS2_EXPLAINED_INTENSITY=0.7548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 78575.3046875 57.295257568359375 15549.4482421875 58.065223693847656 16044.3583984375 59.267547607421875 84151.9765625 60.0106315612793 17711.572265625 64.1280746459961 16376.7470703125 66.80997467041016 15159.94921875 67.05427551269531 19965.095703125 68.04957580566406 49832.22265625 68.5355224609375 16455.984375 69.03373718261719 19560.671875 69.06991577148438 30474.76171875 71.08560943603516 83888.6953125 72.13570404052734 17615.55859375 73.02852630615234 24903.890625 74.06015014648438 20419.701171875 75.04407501220703 15564.55859375 81.0447769165039 25207.875 81.06995391845703 49383.453125 82.0526351928711 20312.212890625 83.0604476928711 248486.96875 84.0444564819336 35649.3828125 85.10121154785156 30813.509765625 87.04411315917969 28178.23046875 89.05979919433594 82564.96875 91.05242156982422 34019.53515625 91.05431365966797 1223928.625 91.05699157714844 24686.095703125 93.04476165771484 100434.7734375 95.05854797363281 27999.994140625 95.06049346923828 727875.8125 95.08565521240234 39229.765625 98.99948120117188 16247.138671875 107.04942321777344 45269.19140625 108.05577850341797 50088.390625 109.06517791748047 34822.91796875 110.07145690917969 1593068.625 118.06531524658203 59805.79296875 119.04934692382812 788762.625 121.07625579833984 27105.865234375 122.07138061523438 20776.9921875 128.1276092529297 18140.923828125 133.08609008789062 75109.546875 136.05064392089844 169255.078125 136.0690460205078 19721.244140625 136.0758514404297 5755426.0 136.08709716796875 58531.078125 138.10275268554688 254869.0 139.43569946289062 17567.642578125 140.5461883544922 17850.546875 148.08706665039062 39046.48828125 150.10256958007812 27307.326171875 154.0072479248047 16199.205078125 156.07691955566406 325933.09375 163.23692321777344 14121.40625 165.1136474609375 31761.951171875 165.2476806640625 17768.59765625 176.0821075439453 53566.29296875 177.1124725341797 47688.046875 182.05621337890625 30446.80078125 182.092529296875 63049.625 193.108642578125 57884.8125 204.0769805908203 37797.26171875 221.1382598876953 18948.966796875 223.04421997070312 15352.5830078125 235.14370727539062 16853.759765625 239.10275268554688 50853.41796875 246.69146728515625 18203.439453125 334.34783935546875 23510.205078125 350.3420715332031 83994.2265625 351.3373718261719 46751.9765625 377.3532409667969 30628.498046875 396.34783935546875 248273.59375 430.3683776855469 465112.6875 445.3904724121094 38608.97265625 458.3629455566406 130207.8984375 463.9004211425781 16536.15234375 487.40191650390625 78112.3359375 489.3800354003906 147296.6875 515.396728515625 21768.140625 533.4066162109375 1816135.875 534.3873901367188 24724.4453125 534.409912109375 21940.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ7 PEPMASS=469.399933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)28-22-25(31)29-26(23(2)3)27(32)33/h23,26H,4-22H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t26-/m0/s1 INCHIAUX=AOBWLNYTIOTHKH-SANMLTNESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ7 SCANS=4234 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00xr-9601000000-1abc24b61edddfcdf15d MS2_EXPLAINED_INTENSITY=0.9729 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.069923400878906 15339.77734375 51.29106140136719 16222.8623046875 55.05430221557617 388402.65625 57.057376861572266 31262.62890625 57.06993865966797 476821.0 59.406105041503906 19957.083984375 61.912391662597656 16934.92578125 65.02175903320312 17335.021484375 67.05429077148438 183188.140625 69.06990051269531 86460.375 71.08560180664062 372893.4375 71.77405548095703 15627.0556640625 72.08082580566406 5360961.0 72.08331298828125 26066.3125 80.32750701904297 20299.189453125 80.5408935546875 14791.9609375 81.0699234008789 236434.4375 83.08560943603516 114690.09375 85.1011962890625 185570.96875 88.07923889160156 18581.2421875 94.14351654052734 16383.5400390625 95.08560180664062 300654.4375 97.10124206542969 112917.40625 100.07567596435547 24443.884765625 101.18248748779297 16481.435546875 109.10128784179688 87810.109375 111.1170883178711 24978.326171875 118.08641815185547 3372770.75 118.09117889404297 21251.509765625 118.09170532226562 16903.013671875 123.11698150634766 50812.69140625 126.2859115600586 19810.349609375 129.10240173339844 975693.0 136.37063598632812 16272.7529296875 137.1326446533203 43217.796875 149.5658721923828 17875.966796875 157.09719848632812 105247.34375 163.24562072753906 16166.806640625 175.1078338623047 598797.8125 277.2898254394531 48488.49609375 293.0994567871094 15611.091796875 295.2998046875 360666.03125 304.6554260253906 16327.5908203125 324.326416015625 538109.5625 341.6236877441406 16339.78125 352.3213195800781 1101804.25 376.00982666015625 18210.6015625 411.6211242675781 16302.837890625 419.982666015625 18483.353515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ8 PEPMASS=587.427969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)37-28(20-26-22-33-24-35-26)31(40)38-29(32(41)42)21-27-23-34-25-36-27/h22-25,28-29H,2-21H2,1H3,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=GJYQPHFFKPPBRG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ8 SCANS=2836 ADDUCT=[M+H]+ EXACTMASS=586.42065 FORMULA=C32H54N6O4 SPLASH=splash10-03di-1900110000-3479d401bca3f3889b76 MS2_EXPLAINED_INTENSITY=0.8751 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.26872253417969 157354.0 65.26758575439453 129203.890625 65.26995849609375 637617.0625 65.935302734375 145331.90625 66.3355712890625 124955.7578125 68.0495376586914 431464.96875 70.61860656738281 119481.71875 80.43667602539062 117773.1953125 81.04480743408203 669445.4375 82.05264282226562 291578.28125 83.06041717529297 7579565.0 83.06204986572266 295697.96875 83.65289306640625 120826.8984375 92.27796936035156 119979.7734375 93.04478454589844 5268151.5 95.06045532226562 3660869.5 99.92807006835938 141642.890625 101.55044555664062 126956.4765625 105.27776336669922 113333.7265625 110.06639099121094 182266.0 110.07128143310547 66710728.0 110.07646942138672 114714.015625 110.0774154663086 179390.484375 111.05548095703125 295333.3125 111.07462310791016 145820.0 117.9371337890625 120870.4609375 118.10025787353516 115377.953125 120.0556640625 282560.90625 123.05541229248047 405615.15625 125.53501892089844 128830.734375 129.54286193847656 127825.9375 131.65814208984375 139440.078125 156.0768585205078 24517558.0 198.01339721679688 121593.078125 202.10885620117188 456088.6875 208.58969116210938 136516.671875 227.39013671875 152974.984375 247.1305389404297 181581.421875 258.0985412597656 359670.5 275.12530517578125 992293.9375 293.13604736328125 247545.265625 377.4598083496094 127774.46875 388.3680419921875 171545.125 404.36376953125 3480031.25 432.35870361328125 7171363.5 443.2071228027344 121675.7109375 450.369873046875 874098.3125 525.427490234375 329069.59375 569.4175415039062 3545275.0 582.9083862304688 131004.3203125 587.4281616210938 14134643.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQ9 PEPMASS=563.453014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H58N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(37)35-28(23-27-24-33-25-34-27)31(38)36-30(32(39)40)26(3)5-2/h24-26,28,30H,4-23H2,1-3H3,(H,33,34)(H,35,37)(H,36,38)(H,39,40)/t26-,28-,30-/m0/s1 INCHIAUX=SMGBOPDLODZTRY-DNCXPJJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQ9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQ9 SCANS=4131 ADDUCT=[M+H]+ EXACTMASS=562.44581 FORMULA=C32H58N4O4 SPLASH=splash10-03di-2900020000-2f055d0de7fb37da0dbe MS2_EXPLAINED_INTENSITY=0.8196 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.31021499633789 358395.0625 62.60609436035156 2441243.0 63.19110870361328 368322.8125 63.63153839111328 332722.71875 66.2158432006836 322481.375 68.04950714111328 617741.375 68.43997955322266 382542.96875 69.0699234008789 799956.125 69.6297607421875 369617.0625 73.114990234375 381475.5625 80.29798889160156 368579.21875 81.04470825195312 1711446.375 82.05256652832031 879398.0 83.06043243408203 11392413.0 86.09648132324219 16559818.0 86.09774017333984 245539.359375 86.37138366699219 356474.625 88.41084289550781 405529.71875 92.78648376464844 423100.53125 93.04479217529297 9079848.0 93.52481079101562 446783.1875 95.0604476928711 8161406.0 106.00959777832031 422261.28125 107.74089050292969 390110.3125 110.06644439697266 558717.5 110.07137298583984 140046848.0 110.0765380859375 532062.875 111.05540466308594 712840.1875 112.89710998535156 386567.84375 114.88417053222656 392547.40625 120.09051513671875 356178.40625 130.80905151367188 354181.1875 137.06011962890625 356895.8125 138.0662078857422 473174.78125 156.07687377929688 83938288.0 156.08154296875 533799.8125 166.0613250732422 586581.4375 176.7056121826172 398972.9375 178.1341094970703 1542688.125 202.38502502441406 383186.0625 220.61903381347656 470562.8125 223.1552734375 970303.4375 234.12437438964844 419546.75 242.91403198242188 425170.28125 246.87884521484375 437791.6875 251.15036010742188 895787.5 269.1609191894531 1965667.5 295.4874572753906 397965.90625 350.67913818359375 370937.34375 392.25970458984375 362447.65625 394.0029602050781 400555.8125 404.3637390136719 5723871.5 407.40008544921875 765736.75 432.35858154296875 10061053.0 501.4528503417969 410806.59375 537.1211547851562 386277.25 545.443115234375 2404932.5 563.4533081054688 52988040.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQA PEPMASS=580.479492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H58N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(37)35-28(23-27-24-33-25-34-27)31(38)36-30(32(39)40)26(3)5-2/h24-26,28,30H,4-23H2,1-3H3,(H,33,34)(H,35,37)(H,36,38)(H,39,40)/t26-,28-,30-/m0/s1 INCHIAUX=SMGBOPDLODZTRY-DNCXPJJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQA SCANS=3692 ADDUCT=[M+NH3+H]+ EXACTMASS=562.44581 FORMULA=C32H58N4O4 SPLASH=splash10-0089-6100090000-cd1763eb51b88db0f9b5 MS2_EXPLAINED_INTENSITY=0.4488 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.49795532226562 110401.328125 66.1038589477539 6114.76904296875 67.0543212890625 13645.0771484375 68.04956817626953 16234.4931640625 69.06991577148438 12310.00390625 70.06517791748047 1935349.0 70.06744384765625 9544.5322265625 71.06855773925781 4942.24755859375 71.0855712890625 16094.087890625 79.13398742675781 5471.8505859375 80.04946899414062 5991.01611328125 80.14447784423828 5003.03857421875 81.06990051269531 5738.3154296875 83.06046295166016 22002.61328125 84.04447174072266 30208.443359375 84.08081817626953 6354.0927734375 85.10130310058594 7778.76806640625 89.05980682373047 6032.373046875 92.6585922241211 5159.33544921875 93.04467010498047 10656.072265625 94.60724639892578 4756.10205078125 94.96819305419922 4770.291015625 95.0605239868164 7822.21240234375 95.08564758300781 16667.859375 95.376953125 4751.79541015625 95.96319580078125 5598.18212890625 96.0639877319336 5005.126953125 101.65396118164062 4791.67236328125 104.0528793334961 19168.189453125 109.101318359375 6124.4521484375 110.07144927978516 193626.46875 111.06837463378906 7654.232421875 111.07481384277344 39894.7109375 112.08711242675781 32294.337890625 116.07072448730469 7154.94873046875 122.54991149902344 5515.990234375 125.55870819091797 5550.05810546875 129.10240173339844 6069.634765625 130.08645629882812 48412.98828125 140.08203125 50918.703125 156.07693481445312 61729.16015625 157.08023071289062 12546.345703125 157.09725952148438 7879.5556640625 158.08155822753906 5724.7333984375 170.92709350585938 5014.45263671875 170.99095153808594 5505.802734375 172.1082763671875 84314.7421875 177.23492431640625 6360.97607421875 189.13482666015625 7159.69775390625 199.119140625 7721.0390625 227.38880920410156 6461.79052734375 269.1613464355469 19428.666015625 277.447509765625 4807.9384765625 280.4314880371094 5018.4443359375 286.08331298828125 27910.181640625 303.2289733886719 4769.05078125 325.9323425292969 4824.71435546875 345.03460693359375 6568.79345703125 364.357666015625 14450.53125 377.97100830078125 5520.39892578125 392.3522033691406 12823.83203125 405.36798095703125 6551.50439453125 432.3591003417969 9169.404296875 433.3623352050781 17668.435546875 444.514892578125 5503.01708984375 538.4583129882812 6203.18359375 580.3704833984375 15041.306640625 580.4163818359375 76863.3828125 580.44677734375 37323.953125 580.4801025390625 2888343.0 580.52880859375 10054.404296875 580.5389404296875 11848.310546875 581.4829711914062 43786.57421875 583.2608032226562 5110.11767578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQB PEPMASS=578.463993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(38)36-29(24-27-25-34-26-35-27)31(39)37-28(32(40)41)21-19-20-23-33/h25-26,28-29H,2-24,33H2,1H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=LLVNSDCNNLTOFV-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQB SCANS=2746 ADDUCT=[M+H]+ EXACTMASS=577.45671 FORMULA=C32H59N5O4 SPLASH=splash10-0bvi-2900020000-05319cd06a30c6a6d386 MS2_EXPLAINED_INTENSITY=0.8232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.2740249633789 1810892.875 67.05430603027344 421605.0 68.04957580566406 288162.4375 69.06988525390625 284310.65625 69.43338012695312 225045.3125 72.44963073730469 198256.53125 73.49774169921875 244883.859375 75.98249053955078 234836.09375 78.28672790527344 279078.5 80.01323699951172 230986.375 81.04478454589844 475658.6875 82.0526351928711 653631.375 83.06046295166016 6005318.5 84.08086395263672 29744754.0 85.08749389648438 222100.4375 90.67353057861328 249192.671875 92.77003479003906 226303.703125 93.04484558105469 3933220.75 95.06048583984375 5467970.5 95.06233215332031 409112.875 96.4033432006836 228049.71875 101.1075210571289 548956.625 102.69864654541016 215234.453125 104.28248596191406 227649.609375 106.85888671875 245909.71875 108.79925537109375 201831.5625 110.0663833618164 291820.71875 110.07144165039062 80459896.0 110.07594299316406 398563.25 111.05552673339844 505801.1875 111.09188079833984 373573.5 111.48063659667969 263076.75 112.07594299316406 467736.15625 112.08714294433594 758012.8125 117.69892883300781 226503.640625 123.09198760986328 280724.25 129.1024932861328 11731482.0 133.65077209472656 231183.640625 136.093505859375 264308.96875 139.05056762695312 249408.546875 154.9912872314453 223301.46875 156.06878662109375 374688.25 156.07693481445312 82252056.0 156.08531188964844 293576.25 157.44961547851562 244188.40625 160.47006225585938 207640.671875 168.6571807861328 208608.59375 176.11849975585938 821691.75 203.56956481933594 251034.875 227.38629150390625 219066.03125 231.12440490722656 4007067.75 241.0585174560547 295029.125 244.59239196777344 270945.75 249.13497924804688 337910.125 266.1623229980469 325475.8125 284.1722717285156 650841.25 286.65142822265625 240251.125 355.6910705566406 277404.59375 405.38446044921875 735536.75 423.39471435546875 1780451.625 441.4064636230469 355673.0 446.7875061035156 233551.34375 473.9922790527344 239944.984375 474.3142395019531 225949.3125 477.8782043457031 238110.359375 516.46435546875 352350.46875 530.9816284179688 230062.265625 542.4443969726562 1319789.875 560.4541625976562 2600853.25 578.464599609375 41430792.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQC PEPMASS=581.409321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQC SCANS=3873 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03e9-2900320000-a658217ad49632326d5d MS2_EXPLAINED_INTENSITY=0.8666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.47065353393555 21233.48046875 64.6012191772461 171660.34375 66.03401184082031 23076.626953125 68.04950714111328 79281.7265625 68.91435241699219 23973.251953125 71.0855941772461 27937.505859375 72.79312896728516 24726.990234375 75.17323303222656 23862.21875 77.01338195800781 27217.513671875 78.437255859375 23809.740234375 81.04480743408203 187101.609375 81.07000732421875 30984.21484375 82.05258178710938 90898.7265625 83.0604476928711 2365895.0 85.10130310058594 22225.13671875 90.98095703125 21215.595703125 93.0448226928711 1610223.875 94.61003112792969 21565.11328125 95.06048583984375 711280.9375 103.99313354492188 19382.734375 108.4776840209961 21711.1484375 109.72494506835938 21898.138671875 110.07123565673828 17305388.0 110.07628631591797 73890.4453125 110.07754516601562 25486.83203125 110.10185241699219 26419.19140625 111.05538177490234 51853.09375 111.07473754882812 56705.87109375 121.03984832763672 64024.92578125 121.47937774658203 20043.25390625 121.82756805419922 23677.541015625 133.03182983398438 29234.7890625 138.0663299560547 29804.208984375 141.71469116210938 22455.42578125 142.93128967285156 20263.916015625 148.0870361328125 120072.078125 152.63076782226562 21895.49609375 156.0768585205078 192475.578125 162.41925048828125 21552.2109375 169.076171875 21824.62109375 193.10870361328125 199289.03125 204.7808074951172 23888.890625 227.3872833251953 34667.328125 240.23277282714844 23794.19140625 243.77696228027344 19978.6171875 256.1897888183594 22184.041015625 269.10693359375 91000.171875 287.1175537109375 370597.125 292.9849853515625 19978.7109375 296.2898864746094 20780.431640625 307.8132629394531 21966.533203125 350.4317932128906 22776.4765625 368.42291259765625 24650.1875 374.5736999511719 22662.62890625 376.1215515136719 22405.681640625 379.9815368652344 27308.115234375 388.3694763183594 70971.3125 404.34552001953125 34451.25 404.3638610839844 2335425.25 418.0758361816406 23556.787109375 432.3588562011719 4103532.5 433.3623046875 60708.34765625 450.3693542480469 177375.671875 463.0411376953125 22449.6171875 510.45257568359375 21397.736328125 532.994384765625 20965.69140625 563.3994750976562 239417.921875 581.409912109375 3778167.0 582.412841796875 51069.08984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQD PEPMASS=581.409424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQD SCANS=2851 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03di-2900210000-b8f0b70988d65c268a7a MS2_EXPLAINED_INTENSITY=0.8765 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.600032806396484 23873.458984375 64.60123443603516 283658.53125 66.033935546875 53620.8203125 67.04169464111328 18000.8984375 67.05426025390625 31646.775390625 68.04954528808594 261200.453125 69.04478454589844 38737.61328125 69.06993865966797 36307.11328125 71.08557891845703 64813.8828125 81.04474639892578 577489.625 81.06990051269531 49785.84375 82.0526123046875 197987.34375 83.06038665771484 5417555.5 83.06324005126953 23008.90234375 83.06367492675781 20811.978515625 83.08550262451172 22377.8671875 84.06379699707031 24823.693359375 84.08076477050781 85333.140625 85.08406066894531 17998.248046875 85.10121154785156 28361.322265625 87.02630615234375 20923.30859375 87.7695541381836 16525.642578125 93.04474639892578 4336031.5 94.04804229736328 17813.171875 95.0604248046875 1844596.875 95.08558654785156 50377.75 98.63369750976562 15496.5625 100.30069732666016 19154.26171875 102.68647003173828 17698.142578125 104.05294036865234 56368.37890625 109.10124969482422 18829.91796875 110.04071807861328 91708.8984375 110.05569458007812 29002.958984375 110.06657409667969 285594.90625 110.0672836303711 314138.8125 110.0685806274414 1419340.5 110.07111358642578 46939076.0 110.0763168334961 236530.375 110.07752990722656 135436.765625 110.07905578613281 73451.75 110.08049011230469 30563.666015625 110.08161163330078 21925.275390625 110.08566284179688 30158.916015625 110.08917236328125 19070.36328125 110.09158325195312 24075.517578125 110.1002197265625 30131.734375 110.10286712646484 54522.49609375 111.05537414550781 158503.84375 111.0682601928711 18612.314453125 111.07475280761719 211921.921875 111.36782836914062 17926.185546875 112.07817840576172 23216.19921875 117.80770874023438 20985.396484375 117.85863494873047 16310.3974609375 121.03980255126953 116540.4453125 123.0553207397461 20494.421875 133.0318603515625 65969.34375 134.07167053222656 20033.71875 138.0663604736328 91187.5703125 141.04832458496094 26200.521484375 148.08702087402344 290579.84375 156.0768280029297 474612.59375 157.08042907714844 33750.91796875 166.06077575683594 22630.326171875 176.08187866210938 53965.671875 193.10858154296875 309062.3125 196.09036254882812 18496.123046875 210.93321228027344 19695.62890625 221.1031494140625 30747.9921875 227.38482666015625 19302.076171875 241.1119842529297 39069.32421875 246.78004455566406 19238.439453125 259.03778076171875 18185.97265625 269.1068115234375 237810.25 287.1173400878906 728803.375 308.65728759765625 16313.5224609375 386.3533935546875 22647.26953125 388.3686218261719 207980.734375 404.3636474609375 4624998.0 405.36700439453125 31985.603515625 431.3769226074219 19113.029296875 432.3585205078125 8030613.0 433.36224365234375 62831.28125 450.3692321777344 382619.5 492.4256896972656 19032.337890625 563.3991088867188 492013.3125 581.4096069335938 6960581.5 581.4714965820312 115344.0546875 582.4117431640625 93610.8046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQE PEPMASS=581.409648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQE SCANS=1356 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03fr-2903020000-0bd1d2c6af1b9436937d MS2_EXPLAINED_INTENSITY=0.9538 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.49031829833984 3219.42431640625 70.72708892822266 2869.475830078125 71.08563232421875 3278.24609375 71.1339111328125 2971.411865234375 74.97422790527344 3049.646728515625 77.40906524658203 3013.24609375 81.0447998046875 3770.040771484375 83.06044006347656 69932.9296875 89.04826354980469 2836.213134765625 89.05973815917969 7058.02734375 89.4918212890625 2606.5859375 91.05429077148438 4603.4267578125 93.0448226928711 64930.17578125 95.06053924560547 23477.859375 99.31327056884766 2974.115234375 110.06716918945312 2806.87060546875 110.0714340209961 624432.5625 117.79351043701172 3143.26171875 148.0871124267578 3400.08251953125 247.70555114746094 3190.398193359375 258.6063232421875 3182.89501953125 287.1175231933594 8176.85107421875 309.5926818847656 3081.191162109375 348.3012390136719 60287.52734375 376.2962341308594 157507.921875 392.8010559082031 2887.558837890625 394.30755615234375 5161.22705078125 449.5620422363281 3173.7041015625 477.34368896484375 21644.064453125 480.8177490234375 3071.718505859375 507.3364562988281 7861.5439453125 525.3475341796875 177081.859375 526.350341796875 4123.587890625 532.4808349609375 3066.357666015625 581.36572265625 9266.1630859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQF PEPMASS=597.437123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(40)38-31(26-30-27-36-28-37-30)34(41)39-32(35(42)43)25-29-22-19-18-20-23-29/h18-20,22-23,27-28,31-32H,2-17,21,24-26H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=PRIFJDJPRRMJPZ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQF SCANS=4081 ADDUCT=[M+H]+ EXACTMASS=596.43016 FORMULA=C35H56N4O4 SPLASH=splash10-08fr-1900020000-1dc7f4bd75b77f36d541 MS2_EXPLAINED_INTENSITY=0.8284 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.08660125732422 300768.0 66.38217163085938 2191203.75 68.04951477050781 633292.125 69.34040069580078 265798.28125 70.06522369384766 4710549.5 73.4328384399414 294255.875 75.63336944580078 331312.125 77.46075439453125 324318.59375 78.626708984375 299681.9375 81.04480743408203 879128.3125 81.18145751953125 296104.46875 81.75619506835938 310470.59375 82.0526123046875 824037.375 83.0604476928711 10091772.0 89.86699676513672 322202.78125 91.05436706542969 724833.8125 93.04483795166016 8365549.0 93.07003021240234 914843.625 95.06047821044922 6755878.5 97.26456451416016 275088.15625 103.05437469482422 2725574.5 106.825927734375 342405.84375 110.0714111328125 109691952.0 110.07592010498047 489367.5625 111.05560302734375 353332.03125 112.087158203125 441701.8125 118.06554412841797 329370.96875 120.08097076416016 34346440.0 138.06639099121094 514452.875 152.14378356933594 375888.875 152.22415161132812 295637.40625 156.07691955566406 71838520.0 164.8157196044922 301963.625 166.06137084960938 976388.0625 199.40980529785156 334290.96875 212.11859130859375 941644.9375 245.53500366210938 370841.4375 251.77354431152344 354791.34375 257.1401672363281 383338.53125 268.1085205078125 695979.3125 285.13458251953125 1458053.75 298.6551818847656 279933.71875 303.1455078125 2201018.0 364.3583679199219 664391.875 392.35272216796875 598592.0 404.3642272949219 3178432.5 432.3592529296875 5519588.0 479.25555419921875 311554.59375 486.4024353027344 322276.84375 529.9015502929688 295621.90625 531.6613159179688 359209.40625 535.4385986328125 455596.5 579.4274291992188 3389124.75 597.4379272460938 47927796.0 598.4420166015625 532631.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQG PEPMASS=597.437823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(40)38-31(26-30-27-36-28-37-30)34(41)39-32(35(42)43)25-29-22-19-18-20-23-29/h18-20,22-23,27-28,31-32H,2-17,21,24-26H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=PRIFJDJPRRMJPZ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQG SCANS=3797 ADDUCT=[M+H]+ EXACTMASS=596.43016 FORMULA=C35H56N4O4 SPLASH=splash10-03di-3900320000-a317ee56cbde6b60c7a2 MS2_EXPLAINED_INTENSITY=0.8628 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.64639282226562 11536.7109375 66.3821029663086 93645.7421875 68.04951477050781 51089.97265625 68.14065551757812 12489.7841796875 69.07794189453125 12337.095703125 70.06520080566406 112884.1953125 71.08558654785156 21374.189453125 81.04478454589844 106904.5546875 82.05261993408203 63202.33203125 83.05872344970703 26068.578125 83.06044006347656 1364895.375 83.062744140625 18946.296875 84.04444122314453 18996.1875 84.08078002929688 19627.447265625 85.1011734008789 13191.7392578125 89.493896484375 12297.1396484375 92.2014389038086 13094.2294921875 93.04481506347656 962053.375 93.04680633544922 19070.693359375 95.06047821044922 395508.0 95.08546447753906 12730.642578125 103.0542984008789 21440.3828125 110.07125091552734 9309627.0 110.0763168334961 32210.3046875 110.0774917602539 23791.0703125 111.05538177490234 47385.29296875 111.06852722167969 17824.48046875 111.07469177246094 28363.552734375 112.39117431640625 12745.0849609375 120.0809555053711 60906.1953125 120.09449005126953 11608.4267578125 121.19140625 11447.9990234375 125.22635650634766 12496.9541015625 127.23857879638672 14003.58203125 128.38705444335938 12887.818359375 130.0653076171875 19151.625 150.87570190429688 11571.0341796875 154.3389892578125 12086.638671875 156.07696533203125 82005.390625 158.09149169921875 15929.2646484375 168.88748168945312 13512.501953125 175.8985137939453 13232.50390625 186.6356201171875 14250.296875 192.7343292236328 12424.4580078125 212.11830139160156 49005.29296875 226.43064880371094 15377.8857421875 229.74447631835938 13522.2431640625 257.1399230957031 49267.80078125 260.38494873046875 13785.73046875 285.1346740722656 71044.9296875 298.96954345703125 12155.732421875 301.6611633300781 12003.103515625 303.1455078125 218566.21875 304.8804626464844 15658.169921875 321.23626708984375 13182.40625 388.3690490722656 47138.33203125 404.3638916015625 1304043.25 405.3675842285156 38450.80859375 419.09912109375 13495.947265625 427.2370910644531 12917.5341796875 432.35882568359375 2334224.5 433.3622741699219 38629.50390625 436.8813171386719 12482.7646484375 450.3690185546875 114799.078125 495.3612365722656 15626.5234375 507.8243103027344 13605.49609375 579.4270629882812 172605.890625 588.4426879882812 14491.728515625 597.4378051757812 1980787.75 597.5090942382812 97878.1328125 598.4414672851562 78053.4609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQH PEPMASS=547.421492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQH SCANS=3886 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9101050000-9f2b2c30245ef9bb9d18 MS2_EXPLAINED_INTENSITY=0.6637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.824825286865234 2612435.0 61.27899932861328 295339.125 62.90727996826172 312135.78125 64.47686004638672 291006.625 67.05426788330078 331864.0625 68.04950714111328 1032826.8125 69.7454605102539 279116.75 70.00810241699219 275195.4375 70.062255859375 451153.5 70.06517791748047 93656048.0 70.06751251220703 672396.5625 70.86492919921875 354113.96875 71.08565521240234 362901.03125 75.67790222167969 277677.0625 76.58363342285156 339732.78125 83.06049346923828 508938.71875 84.37041473388672 326009.34375 93.04470825195312 427883.28125 95.06046295166016 1144197.0 101.37893676757812 294461.375 110.07142639160156 12212822.0 115.69241333007812 256183.84375 119.9301528930664 290479.96875 125.5696792602539 267242.4375 133.11453247070312 311034.96875 156.076904296875 5755755.0 162.1026611328125 631965.0 166.0611572265625 568064.5 199.14736938476562 270576.90625 199.86532592773438 296910.5625 235.11915588378906 1936516.5 237.7903594970703 293081.53125 253.1299285888672 920903.6875 293.2158203125 260218.0625 353.7253112792969 283666.625 358.79425048828125 326402.78125 364.3577880859375 6050743.0 392.3526916503906 7003621.0 411.0466003417969 318085.25 457.4261779785156 350726.90625 476.5419006347656 291620.4375 529.4119873046875 1859976.625 547.422119140625 59019284.0 549.0264892578125 286976.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQI PEPMASS=547.42212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQI SCANS=3711 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9101050000-f122b95d6cbcbbabf26b MS2_EXPLAINED_INTENSITY=0.6885 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.67451477050781 68478.9140625 59.04828643798828 68107.6875 60.82483673095703 702009.4375 63.534263610839844 62102.90625 68.04959869384766 133502.5 70.06243133544922 102457.3984375 70.06292724609375 119915.671875 70.065185546875 26796320.0 70.06756591796875 84856.7265625 74.06011199951172 77593.6875 77.92207336425781 85310.328125 83.06047058105469 148297.6875 90.45137786865234 63319.9375 92.48056030273438 61539.35546875 93.04475402832031 122457.6953125 95.06045532226562 409101.96875 95.08565521240234 92235.9296875 110.07144165039062 3785032.75 115.95649719238281 70608.765625 132.15440368652344 69511.4765625 132.69784545898438 65980.3125 137.5925750732422 78152.109375 156.076904296875 1561449.25 162.1027374267578 274977.625 166.06141662597656 117046.40625 182.3584442138672 61460.15234375 195.85670471191406 73392.53125 200.8820037841797 62838.6328125 200.88803100585938 76671.2109375 221.42391967773438 64946.7265625 227.1547393798828 65301.359375 227.38616943359375 76319.03125 235.1192169189453 497875.65625 253.12998962402344 410632.625 336.3633117675781 81083.953125 364.13916015625 73719.578125 364.3578186035156 1675574.75 368.41796875 78992.921875 392.3527526855469 2098566.75 400.1839599609375 74504.3203125 403.8550109863281 70390.0390625 408.0011901855469 65257.9296875 414.3625183105469 65546.9921875 462.2850036621094 73112.8359375 464.29949951171875 79928.0234375 481.08282470703125 69878.0078125 485.42181396484375 129725.359375 529.41162109375 835519.8125 535.4412841796875 69457.828125 545.6724853515625 85541.8984375 547.4222412109375 15466216.0 548.4251708984375 122315.8046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQJ PEPMASS=533.406096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQJ SCANS=3993 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01q9-5901050000-13acb1916da63aa6d36f MS2_EXPLAINED_INTENSITY=0.713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993103027344 29515.69921875 58.065155029296875 4976.33984375 59.267547607421875 59210.40625 66.14727783203125 5117.30908203125 66.37577056884766 4509.9287109375 67.05427551269531 19320.21484375 67.48895263671875 5290.3056640625 68.04949951171875 39077.86328125 69.03356170654297 14062.525390625 69.04478454589844 13073.4228515625 69.06991577148438 9770.4033203125 70.06505584716797 5061.3134765625 70.63855743408203 4357.98583984375 70.95094299316406 4843.94775390625 71.08560943603516 16506.234375 72.06819152832031 4794.5107421875 73.07604217529297 5554.35693359375 74.06006622314453 11301.8515625 75.0440902709961 15110.7626953125 76.90797424316406 4447.123046875 79.2457046508789 4642.4580078125 81.04475402832031 49534.31640625 81.0699462890625 11029.267578125 81.51558685302734 4865.67919921875 82.0526123046875 24836.3125 83.0604248046875 170764.421875 83.08555603027344 8206.9931640625 84.04447174072266 23151.974609375 85.07620239257812 4639.4326171875 85.10124969482422 8951.76953125 88.67645263671875 5142.982421875 93.04478454589844 87896.9375 93.9854965209961 4242.14453125 94.06519317626953 4094.009521484375 95.06044006347656 551986.0 95.06258392333984 8225.8515625 95.08561706542969 17195.845703125 102.05508422851562 7990.03369140625 108.0557632446289 45252.75390625 109.03983306884766 6178.40576171875 109.0635757446289 20784.966796875 109.07615661621094 14488.1591796875 109.10126495361328 6401.44970703125 110.04174041748047 5113.20458984375 110.06027221679688 5016.59228515625 110.0713882446289 1061261.875 111.78646087646484 5749.693359375 112.0758056640625 9386.1171875 112.0870361328125 12175.74609375 112.11878204345703 4763.3564453125 119.0606460571289 4881.080078125 120.05591583251953 7426.0595703125 121.03977966308594 4810.552734375 121.0761947631836 19153.587890625 122.07141876220703 5660.75634765625 126.47850036621094 4150.00830078125 127.71703338623047 4646.5859375 131.06068420410156 7024.337890625 133.0762481689453 9560.8271484375 136.05067443847656 134120.0 136.0760040283203 11088.15234375 136.08705139160156 54993.87109375 138.06631469726562 11322.69140625 138.10269165039062 232987.359375 148.0870819091797 55669.05078125 150.00048828125 4518.83740234375 150.10260009765625 25973.09765625 156.0768585205078 257088.375 156.0811004638672 6492.814453125 165.11375427246094 13437.251953125 167.1294708251953 5911.67236328125 168.07699584960938 4342.5986328125 176.08203125 35125.046875 177.1137237548828 7607.50048828125 182.05612182617188 22653.6796875 182.09255981445312 74677.40625 183.06866455078125 5427.4541015625 193.10865783691406 23042.390625 196.0716094970703 6400.54638671875 204.0767822265625 26519.33984375 209.36878967285156 4543.7734375 221.10365295410156 9481.8212890625 222.66148376464844 5351.08447265625 233.781494140625 4430.998046875 239.11390686035156 21797.4921875 322.347412109375 7283.75732421875 326.8580322265625 4958.44091796875 334.346923828125 14611.2890625 349.3577880859375 12133.0517578125 350.3421325683594 48204.74609375 351.3379211425781 19662.306640625 352.321533203125 5509.57763671875 377.3529968261719 27087.740234375 378.3370666503906 7055.61376953125 386.0274963378906 4837.71142578125 396.3475036621094 161457.890625 442.403564453125 4461.666015625 443.4096984863281 5891.00634765625 444.20037841796875 4923.34228515625 445.39068603515625 34912.3046875 471.4054870605469 8064.31640625 487.40087890625 60162.640625 489.3805236816406 97852.9609375 515.3959350585938 33279.97265625 533.4063720703125 1432201.625 534.4103393554688 15711.3759765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQK PEPMASS=533.406202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQK SCANS=4018 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01q9-5901050000-5163f8ddd218687e8e45 MS2_EXPLAINED_INTENSITY=0.7233 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.033538818359375 9934.24609375 57.0699348449707 35228.45703125 58.06513977050781 20391.451171875 58.084144592285156 6462.38818359375 58.31663131713867 5153.95556640625 59.267520904541016 80272.3671875 62.86379623413086 5911.78857421875 64.70589447021484 5800.099609375 67.05433654785156 14208.8232421875 68.04955291748047 49411.22265625 69.03357696533203 16897.966796875 69.04473876953125 12497.1484375 69.06997680664062 11314.2822265625 71.08556365966797 27987.982421875 73.46097564697266 5313.470703125 74.06008911132812 14633.6357421875 75.0440673828125 14773.7724609375 79.08861541748047 5308.49609375 81.04476165771484 55278.98828125 81.06989288330078 19836.533203125 82.02867126464844 5558.23876953125 82.05257415771484 25170.091796875 83.0604248046875 228358.96875 83.0855941772461 11603.130859375 84.04441833496094 29952.61328125 84.25186920166016 5783.65185546875 85.10118865966797 11995.5244140625 90.827392578125 6640.35888671875 93.04478454589844 108382.6015625 93.06976318359375 6628.58935546875 94.06517791748047 7311.40771484375 95.0604476928711 756466.125 95.08341217041016 5335.44775390625 95.0855941772461 21653.5703125 97.076171875 8083.720703125 97.10128021240234 10636.9736328125 101.01815032958984 6577.39306640625 102.05500793457031 8282.58984375 107.06063842773438 5643.32275390625 108.0558090209961 58577.1328125 109.0398178100586 9540.84375 109.0635757446289 35683.7265625 109.07617950439453 20276.873046875 109.1011962890625 8856.5263671875 109.15607452392578 5074.5224609375 110.0713882446289 1399851.625 111.05551147460938 7878.82421875 111.074951171875 5774.5615234375 111.09212493896484 7442.078125 112.07592010498047 7954.4609375 112.08694458007812 13135.5576171875 113.07098388671875 8837.34765625 119.0606689453125 5584.29248046875 120.05574798583984 5307.18603515625 121.07610321044922 25959.5625 122.0714111328125 14127.3359375 133.07594299316406 7711.68505859375 136.05067443847656 195284.9375 136.08705139160156 76230.21875 138.0664520263672 13028.140625 138.1027069091797 272780.96875 144.97193908691406 6349.72412109375 148.0870819091797 81864.1796875 149.0712890625 6448.291015625 150.0661163330078 10357.64453125 150.10264587402344 30727.1328125 151.1898651123047 5552.583984375 153.58102416992188 6353.20166015625 156.07688903808594 326213.5625 165.1136474609375 13453.2861328125 166.0612335205078 5584.5615234375 167.1292266845703 7375.49951171875 173.50601196289062 5611.6591796875 176.0819549560547 45504.28515625 176.73324584960938 5732.80859375 182.0560760498047 30478.833984375 182.08096313476562 5898.02392578125 182.09254455566406 94823.765625 193.1038055419922 5724.3388671875 193.10867309570312 37742.55078125 196.0719757080078 9519.1669921875 204.07704162597656 32458.4609375 221.10337829589844 19708.24609375 239.11392211914062 17408.94140625 250.46595764160156 5869.2841796875 299.3312683105469 6183.82666015625 304.092529296875 6381.62939453125 322.3465576171875 12384.38671875 334.346923828125 18212.775390625 349.3576965332031 13054.3271484375 350.3418884277344 76446.796875 351.33758544921875 39268.7265625 354.7574768066406 5788.65673828125 364.6547546386719 5482.6181640625 377.352783203125 31480.671875 378.3369445800781 10056.775390625 396.34747314453125 211738.40625 403.6650390625 7942.587890625 436.6899719238281 5661.74560546875 441.2022399902344 6212.2978515625 441.39605712890625 10556.4599609375 445.39031982421875 40154.1015625 471.40606689453125 16086.748046875 487.4009094238281 86615.4609375 489.3802490234375 146504.859375 515.3961791992188 39628.9296875 533.4063110351562 1787513.25 534.4094848632812 27710.955078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQL PEPMASS=533.406189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQL SCANS=3813 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01qj-4900030000-05335aa4b0f9ad3c545e MS2_EXPLAINED_INTENSITY=0.7813 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.5386848449707 8609.0947265625 56.55598831176758 8940.40625 56.96088790893555 7520.37939453125 57.0699348449707 51023.828125 59.26755142211914 67885.4296875 61.0451545715332 7552.01953125 64.56462097167969 7760.86767578125 65.70132446289062 8177.79541015625 67.05428314208984 22029.15625 67.72244262695312 9299.259765625 68.04953002929688 50631.13671875 69.03357696533203 18468.568359375 69.06993103027344 11555.611328125 71.08555603027344 48081.05859375 72.52742767333984 9155.56640625 73.02845001220703 38122.42578125 73.0649185180664 9514.73828125 73.61187744140625 8765.296875 74.06006622314453 10808.9443359375 74.63813018798828 8015.1982421875 74.99191284179688 9877.244140625 81.0447998046875 38094.3125 81.06990814208984 19251.8203125 82.05259704589844 34850.6171875 83.0604476928711 226895.859375 84.04446411132812 28626.4140625 85.10128021240234 21709.166015625 86.06010437011719 11818.03515625 87.0440673828125 17761.619140625 89.05979919433594 82256.09375 91.05430603027344 275652.0 93.04481506347656 107699.296875 94.06526184082031 15519.78125 95.06048583984375 727431.4375 95.0855712890625 10543.3662109375 97.10118103027344 14198.8291015625 102.05504608154297 15873.029296875 106.85675811767578 7137.8935546875 108.05583953857422 65995.0859375 109.06365203857422 24122.880859375 109.07615661621094 23361.005859375 110.07144165039062 1324983.375 111.05522918701172 10619.83203125 111.19668579101562 8165.69287109375 112.07575225830078 8183.49609375 112.087158203125 11432.359375 118.06519317626953 8836.271484375 119.04932403564453 152466.3125 120.08096313476562 11367.240234375 121.0761947631836 26408.984375 122.07148742675781 10877.287109375 125.07115173339844 8458.6064453125 133.08616638183594 32628.35546875 134.07122802734375 9374.2041015625 136.05072021484375 165935.09375 136.0758819580078 900181.6875 136.0870819091797 53933.68359375 138.10275268554688 231132.078125 141.6046600341797 8892.857421875 148.08717346191406 81516.65625 148.81654357910156 9919.3818359375 150.10269165039062 25018.404296875 156.076904296875 246027.125 160.0872039794922 12196.35546875 165.11367797851562 11553.044921875 166.06141662597656 10043.1669921875 174.34754943847656 8601.0986328125 176.08212280273438 40225.125 177.1123504638672 25852.97265625 182.05613708496094 34822.5625 182.09262084960938 71438.578125 193.10862731933594 30387.33984375 196.072021484375 17814.369140625 199.1256561279297 9827.71484375 204.07688903808594 36374.8359375 211.82424926757812 8857.294921875 221.10372924804688 12771.5517578125 221.11862182617188 8582.177734375 223.82647705078125 8450.291015625 227.38783264160156 11213.1123046875 239.11434936523438 28590.162109375 291.5756530761719 10113.7353515625 334.34747314453125 15006.34765625 336.1309814453125 8783.126953125 349.3582458496094 8846.533203125 350.3420104980469 70176.5703125 351.3374328613281 23819.646484375 377.35284423828125 14223.0126953125 396.34759521484375 172010.5 396.4621276855469 9561.720703125 430.3681335449219 73605.9453125 443.3737487792969 10236.4404296875 443.4101257324219 9526.435546875 445.3906555175781 35334.02734375 458.36322021484375 24727.4375 471.3700866699219 9833.0849609375 471.4052734375 10266.9921875 487.4010009765625 90088.0234375 489.3804016113281 98252.7265625 515.3963012695312 40436.06640625 533.406494140625 1477649.25 533.45947265625 11599.240234375 534.4094848632812 31328.197265625 556.8819580078125 7777.32080078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQM PEPMASS=636.448136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H57N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(43)41-33(25-30-27-38-28-40-30)36(44)42-34(37(45)46)24-29-26-39-32-22-20-19-21-31(29)32/h19-22,26-28,33-34,39H,2-18,23-25H2,1H3,(H,38,40)(H,41,43)(H,42,44)(H,45,46)/t33-,34-/m0/s1 INCHIAUX=MWTGSOSMHGUTIJ-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQM SCANS=3881 ADDUCT=[M+H]+ EXACTMASS=635.44106 FORMULA=C37H57N5O4 SPLASH=splash10-0bti-1900002000-d3694873066e8a6a699d MS2_EXPLAINED_INTENSITY=0.8148 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.4471664428711 82294.9140625 68.04962158203125 90392.71875 69.9694595336914 84627.421875 70.7166976928711 609594.6875 71.76817321777344 75799.25 72.06019592285156 78886.8828125 81.04478454589844 310576.15625 81.53560638427734 77898.6875 82.0526123046875 222368.859375 83.06041717529297 2701952.75 87.75016021728516 93827.265625 93.04479217529297 1830729.375 95.06046295166016 1912613.5 95.27104949951172 70733.8203125 110.06651306152344 92557.7734375 110.06697845458984 105177.8125 110.0713882446289 25284452.0 110.0763931274414 93813.4609375 111.05542755126953 132982.4375 115.05439758300781 251583.984375 117.05738830566406 149634.953125 118.06524658203125 175774.4375 118.74613189697266 75249.5 122.07151794433594 215593.90625 130.06524658203125 1529044.125 132.08096313476562 3036149.75 136.55152893066406 74859.625 138.88629150390625 86246.5234375 142.06521606445312 590462.5625 144.0811309814453 162157.328125 146.06016540527344 140801.640625 156.0768585205078 20173694.0 157.2324676513672 79670.6015625 158.083740234375 89151.6484375 159.0873565673828 144334.984375 159.091796875 6181801.5 159.09613037109375 128979.9296875 160.075927734375 247722.484375 166.06105041503906 103791.71875 169.07618713378906 201746.375 170.06015014648438 840938.6875 182.2439422607422 73739.8828125 183.0917510986328 101519.2890625 187.0871124267578 145757.890625 196.0719451904297 94695.015625 205.72618103027344 74237.671875 217.3151397705078 90932.5234375 224.1184844970703 324218.4375 234.10301208496094 110532.828125 234.2707061767578 89298.046875 294.3779296875 74298.703125 324.1459045410156 444881.375 325.12957763671875 117060.6640625 342.1563415527344 407558.65625 371.5587463378906 80215.21875 400.5699768066406 81285.1484375 404.3638610839844 956150.5625 423.2456970214844 79751.3828125 432.35882568359375 1707514.625 453.3842468261719 343309.96875 481.3785705566406 93737.9765625 489.3782958984375 126447.7265625 570.8255615234375 77983.2265625 618.4378051757812 731630.4375 636.4485473632812 13573703.0 637.4524536132812 261529.71875 651.9204711914062 95268.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQN PEPMASS=549.43725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(36)34-27(22-26-23-32-24-33-26)30(37)35-29(25(2)3)31(38)39/h23-25,27,29H,4-22H2,1-3H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,29-/m0/s1 INCHIAUX=ZJXWRXICVSPLLX-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQN SCANS=3961 ADDUCT=[M+H]+ EXACTMASS=548.43016 FORMULA=C31H56N4O4 SPLASH=splash10-08fs-2900020000-bb828ac1e2be53561717 MS2_EXPLAINED_INTENSITY=0.8054 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.048789978027344 1886466.0 63.09732437133789 248898.265625 68.04955291748047 305531.21875 71.0685806274414 291793.25 72.08082580566406 20663756.0 81.0447769165039 651095.4375 82.05261993408203 637388.5 83.0604248046875 7444748.5 93.0038070678711 220914.25 93.0447998046875 4332360.5 95.0604476928711 6324850.0 96.38887023925781 270133.09375 98.33964538574219 248974.375 101.88607788085938 223078.8125 101.89006042480469 235575.71875 110.06657409667969 254085.5 110.06697082519531 323931.59375 110.07137298583984 84797832.0 110.07636260986328 373888.0 110.2828140258789 276936.03125 111.05545806884766 391403.34375 112.08702850341797 321343.78125 117.99609375 271531.4375 138.0662384033203 462656.125 138.19883728027344 270691.71875 140.2472381591797 235419.828125 140.76698303222656 228227.796875 144.19659423828125 257062.3125 146.17202758789062 221452.28125 149.66807556152344 231186.96875 156.0686492919922 453585.96875 156.06991577148438 487543.71875 156.07333374023438 470185.65625 156.0768585205078 75204288.0 164.11830139160156 586688.9375 166.06134033203125 661525.125 175.8367919921875 251460.34375 209.13987731933594 391102.375 209.88616943359375 237059.515625 237.1349639892578 775087.875 255.14553833007812 1912138.125 290.8725891113281 227402.59375 393.3843688964844 486759.40625 404.3646545410156 669286.75 432.3584289550781 1807069.75 438.5538330078125 261998.109375 487.4377136230469 414407.0 531.427734375 2447662.0 549.437744140625 42490148.0 568.8770141601562 271975.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQO PEPMASS=539.478122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQO SCANS=5061 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-e957a3270d565a4eed80 MS2_EXPLAINED_INTENSITY=0.9638 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06514358520508 58679.171875 62.20881652832031 39524.984375 67.05422973632812 89933.4609375 69.06993103027344 1813127.75 71.0855712890625 83125.5078125 71.39897918701172 36431.38671875 73.3979263305664 40965.6640625 75.00646209716797 38328.27734375 76.51341247558594 47708.55859375 79.15066528320312 36888.49609375 81.23370361328125 39442.33984375 85.10118865966797 46489.91015625 86.0929183959961 54586.6640625 86.09326934814453 52568.30078125 86.09644317626953 16319274.0 86.0997085571289 38171.01171875 86.10093688964844 43409.296875 87.09993743896484 48178.65625 101.41294860839844 37135.15234375 103.14662170410156 41169.75 132.10203552246094 578349.6875 136.03213500976562 41802.41015625 151.78424072265625 38412.171875 169.44454956054688 40849.87890625 245.18621826171875 107084.2734375 258.2421875 40518.9140625 374.1815185546875 43446.01953125 380.3888854980469 2596062.5 408.3837585449219 1352424.0 413.0740661621094 36136.77734375 429.6839599609375 38004.82421875 430.0792236328125 35776.84765625 474.4032897949219 41260.0703125 516.1700439453125 37346.05859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQP PEPMASS=539.478219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQP SCANS=5011 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-f75632987276b7247f70 MS2_EXPLAINED_INTENSITY=0.9481 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.166770935058594 56268.5703125 60.39958190917969 64809.328125 67.05435180664062 67110.9296875 67.96134185791016 59098.8515625 69.06993103027344 821157.8125 70.06524658203125 62761.48046875 71.08556365966797 83684.5234375 72.1110610961914 51471.87890625 78.94376373291016 56912.32421875 81.07003784179688 88444.6640625 83.17288970947266 51721.27734375 85.10121154785156 103425.109375 86.09283447265625 80814.4140625 86.09644317626953 22222168.0 95.08568572998047 61333.21875 100.40763092041016 51967.39453125 107.35726165771484 50558.328125 118.30014038085938 63006.14453125 118.80142211914062 51210.30859375 132.10208129882812 1183151.0 173.592529296875 51531.7890625 183.55282592773438 52030.83984375 185.36338806152344 52607.01171875 199.74932861328125 50158.64453125 210.09072875976562 56583.58984375 219.4511260986328 48949.66796875 220.81605529785156 68220.7890625 231.80992126464844 58612.80859375 244.42623901367188 56587.9453125 245.18594360351562 89008.4765625 272.7841491699219 63433.4921875 291.4952392578125 55382.6875 294.821533203125 56729.8203125 302.22637939453125 55628.91796875 303.5397033691406 49585.94140625 315.89654541015625 50950.375 326.1611328125 55208.7890625 344.24969482421875 60431.109375 363.4600830078125 49992.3046875 379.6915283203125 65035.4375 380.3889465332031 2661226.25 408.38385009765625 2317961.25 409.38916015625 65001.921875 450.90386962890625 56507.390625 488.4637451171875 69673.2890625 519.38818359375 51049.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQQ PEPMASS=539.478333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQQ SCANS=4961 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-5774c606e22180014937 MS2_EXPLAINED_INTENSITY=0.9518 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.54681396484375 32455.857421875 59.879764556884766 32233.5078125 63.57610321044922 33921.93359375 63.69511032104492 31432.33984375 65.92058563232422 32031.814453125 65.921875 30331.439453125 67.05423736572266 64487.50390625 67.42069244384766 35389.13671875 67.6141357421875 33245.6328125 69.06995391845703 280194.5625 70.06515502929688 158591.015625 71.08563232421875 73723.328125 72.15547943115234 36333.95703125 77.91703033447266 31148.576171875 81.06976318359375 42126.89453125 81.41118621826172 30152.82421875 82.10165405273438 29910.48046875 83.19561767578125 31279.140625 85.1011734008789 46423.87890625 86.0929183959961 48089.58984375 86.09642028808594 16004612.0 86.09996795654297 40249.78515625 87.09981536865234 55180.12109375 90.7511978149414 34472.11328125 107.5480728149414 30348.849609375 109.10128784179688 31973.44140625 118.9286880493164 32402.68359375 119.57232666015625 33821.2578125 124.7678451538086 31684.955078125 130.29409790039062 31184.572265625 132.098876953125 44528.61328125 132.10208129882812 1240745.0 135.13548278808594 29955.26953125 183.56846618652344 27600.80078125 203.55470275878906 33050.01953125 205.6477508544922 38546.625 206.82235717773438 30803.947265625 215.3717803955078 30917.3671875 221.10137939453125 30521.3125 227.5445556640625 27866.78515625 235.24520874023438 28811.306640625 245.18621826171875 124800.609375 327.0538635253906 30872.419921875 356.07080078125 37485.81640625 380.3889465332031 2007307.25 408.38385009765625 1780138.375 408.4096984863281 37866.5390625 410.69049072265625 32533.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQR PEPMASS=556.50497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQR SCANS=4708 ADDUCT=[M+NH3+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-0079-9101000000-cb4fd975110e578ed0cb MS2_EXPLAINED_INTENSITY=0.7572 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0807991027832 8960.412109375 61.01069641113281 36562.10546875 61.93699645996094 5878.06689453125 65.06661987304688 4579.80126953125 65.59576416015625 5218.228515625 66.27001190185547 4888.8125 67.05429077148438 8713.7734375 67.5377197265625 4778.88525390625 69.06991577148438 65838.3359375 69.1264877319336 5034.9453125 69.17842864990234 4919.6240234375 70.06339263916016 5469.30859375 70.06362915039062 6776.130859375 70.06517028808594 600983.0 70.20716094970703 4267.1103515625 71.08556365966797 14655.17578125 71.1075668334961 5197.1865234375 71.23326873779297 5033.3779296875 72.05863189697266 5306.74169921875 72.08081817626953 538955.9375 73.02836608886719 8456.88671875 73.07788848876953 9512.6767578125 73.08418273925781 95263.6171875 74.06002807617188 6252.43603515625 74.968505859375 5522.130859375 78.26563262939453 4680.77685546875 83.08553314208984 5595.02880859375 83.8736343383789 5197.23974609375 84.04443359375 11929.705078125 84.0807876586914 18412.107421875 85.1012191772461 10039.6533203125 85.27525329589844 4753.24267578125 85.52424621582031 4528.4072265625 85.60980987548828 4402.1015625 86.09300994873047 5972.67138671875 86.0934066772461 7360.52392578125 86.09645080566406 1650298.625 86.09937286376953 7196.61767578125 87.02635955810547 12744.3701171875 87.09977722167969 18276.634765625 88.03929901123047 8435.73828125 89.05975341796875 30117.306640625 91.36133575439453 4647.97216796875 91.87964630126953 5109.90283203125 95.08555603027344 9349.494140625 102.05504608154297 25908.626953125 104.05294799804688 93143.171875 105.0699234008789 28334.80859375 118.08647155761719 28783.0625 120.08094024658203 22878.8984375 121.0645980834961 5445.32861328125 122.0658187866211 5513.287109375 125.71517944335938 4911.44677734375 128.54779052734375 4892.01611328125 128.81393432617188 5387.48583984375 129.10235595703125 11735.9990234375 130.05003356933594 7717.8359375 133.03189086914062 74773.75 133.08587646484375 10902.220703125 143.10231018066406 5043.51806640625 146.06016540527344 12870.7685546875 146.09658813476562 8038.4248046875 146.11761474609375 12441.9326171875 147.12120056152344 5142.22216796875 148.0603485107422 5108.10791015625 150.0584259033203 278538.9375 158.09657287597656 7569.46337890625 182.89747619628906 4828.9072265625 188.5039825439453 4756.275390625 196.30252075195312 4857.4072265625 206.117431640625 5388.79443359375 210.28707885742188 5257.43603515625 238.71324157714844 6208.59375 248.14767456054688 5143.4443359375 263.1412353515625 7999.42822265625 270.8441467285156 5940.083984375 290.5003967285156 4721.3955078125 303.1856689453125 5331.5009765625 305.76275634765625 5077.689453125 324.3432312011719 5507.5830078125 327.2342224121094 5297.90087890625 335.3023376464844 5375.75 364.35797119140625 40523.3671875 366.3741455078125 23848.662109375 367.3767395019531 64994.58984375 380.38885498046875 195364.734375 381.39251708984375 5788.3759765625 392.3529357910156 37346.109375 394.3684997558594 47789.30078125 395.37164306640625 178255.234375 408.3838806152344 149938.203125 409.3862609863281 5919.6083984375 422.110595703125 5230.4677734375 557.432373046875 97875.1640625 558.4554443359375 5635.54345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQS PEPMASS=554.48899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQS SCANS=4086 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9800320000-8399f0d3b9a861587505 MS2_EXPLAINED_INTENSITY=0.8543 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.560752868652344 195384.984375 61.23527908325195 194411.140625 61.6100959777832 901999.25 65.49813842773438 211058.40625 65.6966781616211 190908.390625 65.78086853027344 203739.015625 67.05430603027344 771157.9375 67.33611297607422 196107.765625 69.0699462890625 558751.3125 71.08555603027344 320515.25 71.61092376708984 224321.265625 84.07750701904297 289080.375 84.08081817626953 60679288.0 86.09648132324219 2282379.5 88.20094299316406 193801.890625 88.62784576416016 193507.15625 94.60823059082031 195477.921875 95.08549499511719 239164.296875 101.10741424560547 1594272.375 103.8519058227539 204260.328125 111.09191131591797 766136.5625 112.07582092285156 1283181.25 129.10240173339844 52842620.0 130.08645629882812 1253618.0 130.46986389160156 222595.796875 136.0710906982422 187784.40625 143.29931640625 195244.734375 147.11288452148438 1086036.75 152.1434783935547 200894.59375 152.48471069335938 244516.078125 153.80972290039062 180716.9375 159.21115112304688 242352.796875 165.94688415527344 208313.015625 168.21246337890625 204560.375 171.3064727783203 221139.21875 197.1652069091797 247858.984375 235.572265625 234375.921875 237.695068359375 223429.3125 241.36167907714844 196263.515625 243.17074584960938 275335.0625 260.197265625 839896.8125 266.2881774902344 182651.921875 282.1410217285156 226977.46875 312.7854309082031 192176.78125 337.2154846191406 257495.65625 378.3736572265625 289831.9375 405.3844299316406 2427109.25 415.34991455078125 226060.015625 423.3947448730469 18873960.0 441.4059143066406 1937167.125 536.4785766601562 1525700.875 537.4619140625 529359.125 554.4605102539062 366683.6875 554.489501953125 19369440.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQT PEPMASS=554.489006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQT SCANS=4036 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9700230000-37a2857298c5e2a18c95 MS2_EXPLAINED_INTENSITY=0.8196 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.73666763305664 227294.484375 61.610111236572266 1388989.625 67.05428314208984 781809.6875 69.0699234008789 1323859.0 71.08555603027344 671459.9375 76.15843963623047 263283.03125 79.62174987792969 238842.484375 84.08081817626953 64206968.0 84.08419799804688 361216.78125 85.06486511230469 374390.03125 86.09648132324219 15289538.0 86.67382049560547 266296.59375 101.1074447631836 1268845.625 111.091796875 684961.375 111.78607940673828 216452.6875 112.07572937011719 989772.375 124.97017669677734 252522.25 129.10240173339844 48822408.0 130.08639526367188 5488926.5 131.2537841796875 226183.59375 136.84268188476562 223784.15625 139.83700561523438 262839.84375 142.6045684814453 230720.3125 147.1092071533203 296531.84375 147.1129608154297 9042191.0 149.07000732421875 274892.25 169.64382934570312 226025.1875 171.53616333007812 260865.4375 176.99102783203125 219762.359375 183.83824157714844 234917.515625 185.9114227294922 233855.0625 222.61322021484375 275039.8125 243.17086791992188 281475.9375 254.88983154296875 238384.875 260.1970520019531 675399.5 266.0821228027344 259459.734375 282.5260009765625 242278.71875 307.5587158203125 280235.0625 312.3254089355469 286426.0625 369.97735595703125 254720.75 378.3743591308594 315226.34375 380.38824462890625 572463.4375 405.3841857910156 1694103.75 408.3846130371094 332020.46875 423.3948669433594 15236613.0 423.413818359375 328012.96875 426.90093994140625 241581.078125 441.4051513671875 2084271.375 477.50555419921875 243356.46875 502.38128662109375 270842.59375 507.5260009765625 289450.25 508.48333740234375 367517.03125 515.0040893554688 274629.71875 536.4790649414062 1052871.375 537.4623413085938 501770.96875 554.4608764648438 520232.125 554.4893798828125 29577654.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQU PEPMASS=557.434509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQU SCANS=4161 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-000i-9100000000-86d9bfba7d4e67311cc2 MS2_EXPLAINED_INTENSITY=0.9761 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070785522461 1013195.0 67.0543212890625 144292.453125 67.35110473632812 24730.74609375 68.52446746826172 20652.345703125 68.94125366210938 22881.30859375 69.06993865966797 2660532.0 69.07138061523438 48854.41796875 69.07170867919922 32695.634765625 70.0652084350586 153652.171875 71.06853485107422 31097.5390625 71.0855941772461 210250.0625 71.38480377197266 22491.591796875 74.0237045288086 85182.6796875 74.06008911132812 92142.96875 77.00568389892578 31392.48828125 81.06988525390625 106364.703125 83.08552551269531 67638.7578125 84.04439544677734 99808.921875 84.08075714111328 70779.9140625 85.02837371826172 36577.99609375 85.0840835571289 25125.751953125 85.10115051269531 70643.5 86.07555389404297 41563.18359375 86.0842514038086 36023.984375 86.0888900756836 45539.66015625 86.09091186523438 64585.71875 86.09283447265625 291239.5 86.09640502929688 49378512.0 86.09933471679688 207221.46875 86.09968566894531 257843.421875 86.1008529663086 121148.09375 86.10179901123047 47521.8515625 86.1027603149414 68387.546875 86.10567474365234 35745.79296875 86.10935974121094 26948.505859375 87.02638244628906 196004.21875 87.09981536865234 155383.515625 94.28569793701172 22516.396484375 95.08561706542969 197999.96875 102.05508422851562 437589.28125 104.0529556274414 2177919.0 109.10132598876953 69940.1953125 120.98177337646484 21940.267578125 124.11216735839844 117933.46875 129.1023712158203 21761.39453125 131.08067321777344 21492.947265625 133.0319366455078 1895732.375 139.8968505859375 19707.990234375 150.0584259033203 6084144.5 159.09178161621094 45811.296875 165.0163116455078 22678.86328125 169.13365173339844 99898.8046875 172.11553955078125 25078.36328125 179.1519012451172 22572.779296875 206.2916717529297 23824.392578125 217.13694763183594 86803.6015625 219.81163024902344 20147.8515625 249.06895446777344 20840.748046875 254.369140625 20136.80859375 263.1426086425781 199928.8125 275.6610107421875 21384.548828125 279.54510498046875 18838.1640625 281.109375 22389.720703125 312.32562255859375 26779.150390625 354.900146484375 21267.720703125 372.32354736328125 31162.56640625 380.3889465332031 5075163.0 381.3919677734375 50381.86328125 389.2429504394531 21668.3203125 408.3838806152344 3506317.0 409.3876037597656 57887.921875 494.40374755859375 61417.20703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQV PEPMASS=557.434733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQV SCANS=3628 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-0udi-2900000000-6b0820564f188b4a2a3f MS2_EXPLAINED_INTENSITY=0.9317 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01073455810547 1198325.5 62.81925582885742 60718.578125 64.98274230957031 61699.15625 67.05429077148438 292929.9375 68.04955291748047 225795.484375 69.07001495361328 170625.875 71.0855712890625 365680.75 71.84691619873047 55523.2890625 74.02371978759766 170571.125 74.0601577758789 140678.015625 76.30741119384766 60913.796875 76.66300201416016 53734.2890625 77.35511779785156 55865.765625 77.66307830810547 60680.18359375 78.08300018310547 60965.390625 78.47600555419922 52693.21875 81.06999206542969 281695.8125 82.22598266601562 64157.3828125 83.08560180664062 109341.5546875 84.04450225830078 219190.359375 84.08097076416016 63145.05078125 85.10125732421875 317553.1875 87.0263900756836 230060.296875 88.039306640625 96643.4453125 88.12364196777344 63491.84375 89.31529235839844 63544.38671875 94.72480773925781 67496.515625 95.08568572998047 469011.125 98.02570343017578 74353.609375 102.05516815185547 692793.9375 104.05301666259766 4067293.0 109.10128784179688 171803.75 111.11705017089844 95747.875 113.07115173339844 1366394.5 127.28104400634766 60542.8046875 131.36947631835938 62402.98828125 133.03201293945312 2622983.75 134.97804260253906 54733.2890625 143.47470092773438 69390.421875 148.06060791015625 116765.265625 150.0585174560547 11057588.0 159.0766143798828 594480.0 159.5381622314453 59076.1875 161.07455444335938 397032.4375 171.43719482421875 58526.87109375 176.2603759765625 55006.0625 189.0692901611328 104373.984375 207.08018493652344 759214.125 217.4217987060547 61709.0390625 218.9620819091797 60407.74609375 224.26022338867188 76889.671875 225.71966552734375 62323.4609375 254.9299774169922 63667.7109375 270.5658264160156 60837.6796875 271.41217041015625 66711.546875 272.6634216308594 57872.33984375 295.3002624511719 169344.15625 309.6678161621094 67432.1640625 324.3260803222656 336108.4375 352.32147216796875 1281125.875 366.4538269042969 74993.1796875 380.9090576171875 60992.7421875 399.51190185546875 67788.3984375 413.7655334472656 61080.56640625 444.97076416015625 70799.1953125 453.36981201171875 181426.3125 501.37249755859375 367498.40625 514.4182739257812 58954.3359375 550.6864624023438 60127.890625 566.3247680664062 60898.8671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQW PEPMASS=557.435303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQW SCANS=3107 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-053r-9500040000-c17861a5deb11fc34bfb MS2_EXPLAINED_INTENSITY=0.625 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.85052490234375 10113.5927734375 60.05564880371094 16377.2177734375 61.937477111816406 131630.90625 61.93874740600586 25123.330078125 62.57133102416992 9453.703125 63.54982376098633 9858.3193359375 67.05426025390625 103357.0078125 68.05768585205078 12286.72265625 69.06993865966797 40039.17578125 70.02877807617188 99536.3671875 70.06517028808594 289916.125 71.04920959472656 29304.21875 71.06855010986328 32357.91796875 71.08557891845703 65493.22265625 72.0808334350586 27457.955078125 77.6922607421875 9131.228515625 81.06995391845703 30622.96875 82.06513977050781 31940.3203125 82.07321166992188 13350.9765625 84.08079528808594 3140322.0 84.08379364013672 13687.2314453125 84.08404541015625 12607.9697265625 84.14205169677734 11523.7939453125 85.06483459472656 38762.0703125 85.07785034179688 52926.6875 85.08417510986328 717251.125 85.10121154785156 24336.83984375 86.0965576171875 12381.3251953125 88.03675842285156 11359.552734375 88.03935241699219 853674.25 88.0757064819336 14529.09375 89.04270935058594 81141.7890625 89.5831527709961 10418.580078125 90.72021484375 9266.83984375 95.06043243408203 40403.38671875 95.08556365966797 42880.12890625 95.08865356445312 12023.35546875 95.80950927734375 10708.6357421875 96.0889663696289 20005.494140625 97.07613372802734 18679.953125 97.10124206542969 16774.30078125 101.107421875 54076.03515625 102.09124755859375 19220.7734375 102.11077880859375 9902.6669921875 103.44719696044922 12333.3720703125 105.06999969482422 21553.263671875 106.27704620361328 12388.5361328125 109.10121154785156 24761.431640625 110.07180786132812 10896.3330078125 111.08975982666016 9942.5625 111.09185791015625 81625.7578125 112.07575988769531 30780.181640625 112.08692169189453 69385.59375 113.07914733886719 17600.578125 113.09044647216797 13229.4619140625 115.08666229248047 41865.73046875 116.07073211669922 31941.16015625 116.09009552001953 16266.15234375 116.41951751708984 9878.2275390625 117.07416534423828 9631.6982421875 120.83406066894531 9710.642578125 121.53575897216797 10328.1611328125 127.08686828613281 10186.3427734375 129.10238647460938 631333.375 129.1068878173828 13735.2529296875 130.0863800048828 786110.75 130.09091186523438 14995.1953125 130.099609375 12343.5478515625 130.10569763183594 155399.46875 131.08973693847656 208990.296875 139.0866241455078 44778.765625 140.08966064453125 16788.4609375 147.11289978027344 818972.0 148.11000061035156 23536.462890625 148.11624145507812 211807.296875 157.0970916748047 41344.6796875 158.09242248535156 27844.169921875 158.10052490234375 17806.751953125 171.99725341796875 11297.484375 175.11878967285156 20692.796875 178.33151245117188 12846.1669921875 184.108154296875 22705.85546875 185.11119079589844 12361.197265625 209.09226989746094 47232.33984375 209.86764526367188 9860.619140625 210.09518432617188 14226.4345703125 226.1189422607422 48929.78515625 227.1024932861328 12047.7119140625 227.12200927734375 19287.251953125 227.38796997070312 10278.875 244.129150390625 26644.458984375 245.1128692626953 14648.7958984375 262.1403503417969 61225.54296875 263.14306640625 31117.23828125 268.73486328125 11931.5400390625 277.5777282714844 9754.5380859375 281.9099426269531 11047.2470703125 308.9861145019531 10119.1435546875 312.3248291015625 12860.7919921875 313.327880859375 10966.255859375 338.1971435546875 9522.4599609375 379.3756408691406 28079.4140625 408.8604431152344 9576.1689453125 411.3293151855469 28568.123046875 442.4070129394531 10235.9794921875 452.4037780761719 14947.390625 470.4143981933594 28215.21484375 521.4149169921875 10720.869140625 539.42431640625 95323.03125 539.57470703125 12290.345703125 553.054443359375 11637.6640625 557.434326171875 3113795.75 557.4832763671875 25361.18359375 557.4900512695312 26339.25 558.4374389648438 50347.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQX PEPMASS=573.462672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=OYQGWEOFBWFOCO-WXWREJFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQX SCANS=4911 ADDUCT=[M+H]+ EXACTMASS=572.45531 FORMULA=C35H60N2O4 SPLASH=splash10-00di-1900000000-f0f3ccd7b67189e3535f MS2_EXPLAINED_INTENSITY=0.9635 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82099533081055 33711.0859375 63.60319519042969 32470.67578125 68.13253021240234 35954.78515625 69.06998443603516 347889.59375 70.06526184082031 53992.25390625 71.08563995361328 83298.9609375 74.69864654541016 42871.0859375 75.8104476928711 42636.85546875 79.32784271240234 40203.1484375 80.84835815429688 36421.27734375 81.06990051269531 49776.63671875 82.92230224609375 35028.19140625 86.09648895263672 5405714.0 86.09796142578125 32419.796875 91.05435943603516 108181.234375 93.06996154785156 567380.25 95.04920959472656 114316.578125 95.08555603027344 62008.71875 103.05095672607422 41553.3828125 103.0543441772461 1563353.0 105.07000732421875 61688.67578125 105.52337646484375 40864.703125 106.42449188232422 39407.1484375 110.89205169677734 41788.77734375 112.32748413085938 36097.296875 118.06525421142578 68462.703125 120.07511138916016 90664.875 120.07574462890625 57178.89453125 120.08075714111328 28311970.0 120.086669921875 77284.71875 120.08769989013672 55524.85546875 121.08417510986328 194255.1875 123.51057434082031 36004.74609375 123.60345458984375 36744.63671875 130.0690460205078 36760.4765625 131.04940795898438 46445.8515625 132.10208129882812 897841.4375 133.287353515625 34849.82421875 134.08547973632812 36763.04296875 136.44256591796875 40610.19140625 166.08627319335938 254594.28125 175.9257354736328 31554.8515625 183.62298583984375 34767.62890625 183.76475524902344 39712.33203125 221.506103515625 41716.84765625 233.1647491455078 44394.98828125 252.5602569580078 41354.515625 272.18798828125 50966.6796875 279.1700439453125 137840.953125 295.2236022949219 39010.1171875 368.9157409667969 35087.34765625 380.3891296386719 409211.40625 397.90155029296875 38560.3359375 408.3837890625 204622.953125 414.3734436035156 1245611.25 442.368408203125 1144457.5 459.4049987792969 36621.62109375 480.2165222167969 38156.30078125 485.9239807128906 36739.37890625 534.1734619140625 39419.84765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQY PEPMASS=595.444755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=OYQGWEOFBWFOCO-WXWREJFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQY SCANS=4921 ADDUCT=[M+Na]+ EXACTMASS=572.45531 FORMULA=C35H60N2O4 SPLASH=splash10-0002-0000090000-aa8095fa9d019e9d006a MS2_EXPLAINED_INTENSITY=0.0822 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.39427185058594 5156.76513671875 66.16070556640625 117130.9609375 70.06523132324219 15467.0986328125 80.98884582519531 4942.88134765625 86.09645080566406 7082.373046875 87.34734344482422 4990.7783203125 89.05976104736328 12160.6962890625 95.04925537109375 7095.65673828125 101.57353210449219 4780.43017578125 105.0699691772461 48999.515625 105.6850814819336 6850.0400390625 109.24576568603516 4609.23291015625 120.08098602294922 9358.7802734375 122.11127471923828 4654.92919921875 122.77783966064453 5107.30126953125 124.12993621826172 4845.5341796875 124.6223373413086 4238.28173828125 142.06288146972656 4400.876953125 154.0841064453125 20325.93359375 185.20138549804688 5037.85400390625 188.0684051513672 60738.65234375 256.25732421875 5631.88134765625 385.3194580078125 5726.98828125 387.1622619628906 6065.97802734375 392.35247802734375 7931.81982421875 448.37615966796875 13801.6494140625 464.3506164550781 13751.7197265625 482.360595703125 82920.8203125 492.4277038574219 4894.62939453125 529.653076171875 5023.5341796875 595.3823852539062 22674.91796875 595.3930053710938 11383.1533203125 595.4449462890625 3321346.0 595.4960327148438 11321.3623046875 595.5078735351562 15396.072265625 595.52490234375 7964.28857421875 596.4480590820312 56892.9140625 612.4185791015625 5328.6513671875 627.2435302734375 5345.27490234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWQZ PEPMASS=523.446739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWQZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWQZ SCANS=4636 ADDUCT=[M+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-00di-9002000000-a68cb6a9648ab6cd46b0 MS2_EXPLAINED_INTENSITY=0.9595 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06602478027344 123445.515625 64.70391845703125 121459.9765625 68.04950714111328 346337.15625 70.06232452392578 274199.1875 70.06512451171875 64304904.0 70.06790161132812 152088.453125 70.06846618652344 145192.578125 71.0686264038086 160548.03125 71.08553314208984 125776.9296875 77.1427001953125 124245.8515625 85.10102844238281 136844.515625 90.78820037841797 127191.1875 95.08563995361328 148514.5625 96.94261169433594 107162.28125 97.14170837402344 113797.8671875 100.40464782714844 117829.125 108.2767105102539 154004.96875 116.60198974609375 138211.6875 118.11652374267578 110471.46875 127.38251495361328 124958.59375 127.6175308227539 123110.8515625 132.40603637695312 124390.3828125 145.1830291748047 119811.8984375 149.63063049316406 132000.59375 165.6233673095703 142885.21875 183.14918518066406 264803.375 229.1548614501953 1191986.625 231.56500244140625 137800.875 289.71893310546875 124736.296875 315.7742614746094 128073.8359375 364.3576354980469 8797337.0 392.35247802734375 7136033.0 393.3551330566406 130912.5390625 419.1908874511719 125763.203125 426.7635498046875 123455.96875 432.9964599609375 117722.703125 441.20745849609375 129800.7890625 482.50592041015625 130740.484375 505.44000244140625 117942.2734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR0 PEPMASS=540.473383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR0 SCANS=3851 ADDUCT=[M+NH3+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-008c-9500050000-e2f609c99647ded63efa MS2_EXPLAINED_INTENSITY=0.7215 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.7608528137207 146070.21875 60.05280303955078 1594957.875 67.05433654785156 383743.875 69.06998443603516 153137.03125 70.06520080566406 396922.75 71.08555603027344 286489.71875 72.08082580566406 28160424.0 72.4352798461914 136602.171875 72.76668548583984 126802.5234375 81.97325134277344 151766.78125 84.08082580566406 29982330.0 85.06480407714844 209947.375 85.1013412475586 164702.0 88.35269165039062 135264.03125 95.08560943603516 238916.671875 98.70521545410156 140142.296875 101.10741424560547 454597.4375 102.09149932861328 167942.984375 111.09171295166016 258962.59375 112.07586669921875 340628.21875 120.17361450195312 141659.9375 125.054443359375 136494.171875 129.1024169921875 12094166.0 130.08642578125 9840991.0 137.2575225830078 137492.078125 137.48406982421875 148070.625 141.3528594970703 135424.546875 147.11294555664062 16282013.0 153.47279357910156 156085.78125 158.6941680908203 142379.40625 172.33746337890625 144381.421875 178.31455993652344 161020.875 194.7401580810547 129134.7265625 205.7326202392578 146504.171875 208.81661987304688 157251.375 220.69168090820312 129815.234375 228.17095947265625 181109.109375 237.2629852294922 133839.8125 241.05470275878906 129718.7734375 246.1815948486328 478467.6875 262.7215270996094 162614.484375 272.8605041503906 132165.65625 327.3709411621094 155420.1875 335.50140380859375 151393.578125 366.3736267089844 998042.125 381.67803955078125 156724.109375 394.36883544921875 795213.8125 405.3834533691406 211617.765625 421.93621826171875 147543.921875 423.3946533203125 2664147.5 440.9231262207031 166775.515625 441.4053649902344 751644.0 522.4639282226562 442036.625 523.4478149414062 143166.671875 540.419921875 177850.28125 540.4738159179688 35134624.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR1 PEPMASS=513.426168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR1 SCANS=4376 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-01p9-9201000000-135fdf0ebbe9c1ec3042 MS2_EXPLAINED_INTENSITY=0.9612 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04633331298828 26596.26953125 55.054237365722656 23916.3515625 56.049537658691406 45757.671875 57.06991958618164 116508.90625 57.66266632080078 23145.041015625 60.044437408447266 2639718.25 60.04584884643555 30528.505859375 60.83882141113281 18974.9296875 61.927833557128906 20529.73046875 63.95917510986328 21007.609375 67.05426788330078 22483.591796875 69.06990814208984 231882.125 70.06514739990234 27497.130859375 71.0855484008789 113487.6640625 72.0807876586914 463174.8125 74.06007385253906 402288.71875 75.92278289794922 19533.869140625 79.05427551269531 19887.01171875 81.06987762451172 43989.30859375 81.52040100097656 20094.05859375 83.08555603027344 35561.55859375 84.08078002929688 46457.47265625 85.10114288330078 43216.5234375 86.0964584350586 4789831.5 87.05525207519531 38166.48046875 88.03927612304688 22266.3515625 92.64308166503906 20694.0 95.08555603027344 70544.5390625 99.37432098388672 23729.62890625 106.04994201660156 39266.98828125 110.09668731689453 29804.7734375 111.11701965332031 22577.15625 112.7924575805664 19039.47265625 115.89115905761719 24713.318359375 118.08641815185547 68077.859375 126.62932586669922 18456.65234375 127.12306213378906 42809.31640625 127.9283447265625 20412.6640625 128.10691833496094 33452.0703125 130.06521606445312 27877.08984375 132.10205078125 1578914.75 138.0915069580078 21363.369140625 142.55543518066406 25442.0 143.71151733398438 21047.49609375 147.23715209960938 19110.796875 155.1179962158203 75741.765625 168.0383758544922 25582.1953125 172.51295471191406 20043.3203125 173.0713348388672 20963.158203125 173.12852478027344 166153.6875 173.35035705566406 22210.16015625 201.12338256835938 78487.4921875 216.1366424560547 21766.427734375 219.13406372070312 131189.765625 228.39981079101562 23043.201171875 253.3813018798828 22233.0703125 275.8695983886719 19506.408203125 283.0047912597656 22921.103515625 336.3273010253906 30468.19140625 354.33642578125 188550.171875 364.32171630859375 28947.71875 366.37384033203125 40313.10546875 368.3526916503906 64611.15234375 380.3885498046875 205482.828125 382.33172607421875 679340.3125 396.347900390625 74927.2109375 408.38372802734375 136284.46875 439.9530334472656 20201.43359375 471.0660705566406 23767.55859375 495.41595458984375 554192.1875 508.38873291015625 20725.03515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR2 PEPMASS=513.426331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR2 SCANS=4226 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-9201800000-e95c798dad204107b57c MS2_EXPLAINED_INTENSITY=0.9535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04634094238281 187449.15625 55.05427932739258 39228.42578125 56.04951095581055 26423.98046875 57.0699577331543 83695.171875 59.70531463623047 14214.1494140625 60.044456481933594 1127375.5 60.045875549316406 18855.55859375 67.05428314208984 53583.0859375 68.04952239990234 59828.56640625 69.06995391845703 196616.03125 70.02879333496094 61295.98828125 70.065185546875 411591.21875 70.1392593383789 14308.0205078125 71.0855941772461 47317.88671875 72.08086395263672 80672.4296875 74.02377319335938 30363.89453125 74.06013488769531 38498.06640625 77.36347198486328 14471.9326171875 79.43400573730469 15400.947265625 81.06991577148438 56403.48046875 81.14341735839844 18218.45703125 82.0288314819336 69126.2734375 83.08560943603516 28395.19921875 84.04434967041016 14393.2265625 84.08087921142578 121428.515625 86.09648895263672 1392483.625 87.05538940429688 44724.03125 87.56272888183594 15844.1572265625 88.03937530517578 57559.03125 89.05980682373047 28755.484375 95.08560180664062 85813.5625 96.04454803466797 18073.470703125 98.09651184082031 125873.4609375 100.03947448730469 41386.49609375 105.06996154785156 19690.72265625 109.10144805908203 19683.00390625 110.09660339355469 186997.96875 113.6444091796875 13322.42578125 118.0864486694336 15657.5068359375 120.0274429321289 16981.390625 127.12310028076172 162398.140625 128.10726928710938 41387.3671875 132.1020965576172 419796.75 138.0914306640625 129514.1796875 155.1179962158203 88458.7734375 155.58273315429688 15857.892578125 156.10194396972656 44223.66015625 156.7776336669922 15351.7841796875 169.78587341308594 15387.529296875 173.1287078857422 107149.328125 183.11300659179688 19227.228515625 184.85646057128906 19348.00390625 194.82164001464844 14517.4169921875 201.12364196777344 54967.76171875 219.13397216796875 87857.171875 227.3870391845703 21861.943359375 267.5525817871094 14781.1494140625 280.8291931152344 16093.498046875 284.98468017578125 16774.064453125 308.3318786621094 70993.9765625 320.33160400390625 82422.828125 322.4949951171875 15842.9609375 336.326416015625 356574.8125 352.3213195800781 156140.859375 354.3369140625 61707.84375 364.35797119140625 22684.4140625 374.98455810546875 17251.783203125 381.3477783203125 26013.650390625 382.3321228027344 154684.15625 405.01971435546875 13658.2412109375 445.4773864746094 15750.9482421875 449.4107666015625 132344.515625 495.4159851074219 4012224.25 495.4630432128906 20198.697265625 496.41925048828125 48950.04296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR3 PEPMASS=513.426125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR3 SCANS=4326 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9101000000-04fd4ab2ec0f34233d14 MS2_EXPLAINED_INTENSITY=0.9537 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04633331298828 72590.1953125 55.05427932739258 467551.78125 55.5540771484375 28718.185546875 56.04951477050781 393844.3125 57.03347396850586 36063.015625 57.05731964111328 72694.46875 57.069942474365234 111550.9375 58.065208435058594 85445.6796875 60.044429779052734 61987.3671875 63.4882698059082 37896.37109375 64.60311126708984 28836.32421875 65.33252716064453 31433.05078125 67.05428314208984 55773.8984375 69.04225158691406 31553.6015625 70.065185546875 63997.01953125 70.75635528564453 28182.57421875 71.08560180664062 130684.34375 72.08081817626953 6680244.0 74.0600814819336 3493842.5 74.06167602539062 58427.59765625 74.06201171875 43095.61328125 76.47076416015625 28181.568359375 77.9262924194336 35843.22265625 81.06996154785156 50259.41796875 83.08557891845703 45095.71875 83.27693176269531 30333.388671875 86.09647369384766 796225.4375 93.15852355957031 27724.076171875 93.93280792236328 29274.89453125 95.08560943603516 51445.27734375 102.0550537109375 89307.8125 102.68204498291016 29787.171875 110.09650421142578 32674.744140625 116.03438568115234 48175.73046875 118.08644104003906 586484.625 120.06564331054688 435831.6875 130.04989624023438 32776.97265625 140.2222442626953 27470.1484375 144.0216827392578 29259.4453125 146.26023864746094 28969.27734375 154.15736389160156 31632.388671875 173.12841796875 68878.1796875 182.3851318359375 30642.208984375 189.86993408203125 33302.88671875 198.48118591308594 33450.58984375 201.12355041503906 180430.265625 219.13433837890625 97225.75 223.37213134765625 35799.76171875 352.3215637207031 43741.875 366.3731689453125 470697.09375 368.35260009765625 716489.0625 378.3363037109375 48887.90234375 380.3889465332031 53587.0234375 381.7902526855469 33550.8671875 394.3681640625 427501.34375 396.3475646972656 625936.3125 473.76617431640625 31660.6171875 495.4158935546875 1098939.625 522.5008544921875 29382.681640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR4 PEPMASS=495.415881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR4 SCANS=4484 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9001100000-22d3340485c4c66488aa MS2_EXPLAINED_INTENSITY=0.8761 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.046329498291016 19516.873046875 55.054298400878906 10921.0126953125 55.94174575805664 3946.818603515625 56.04952621459961 16576.791015625 57.033592224121094 4673.41796875 57.0699577331543 23721.40234375 58.06517028808594 50592.3046875 66.30770111083984 4266.64453125 67.05422973632812 12640.7109375 68.0495376586914 14397.337890625 68.48018646240234 4366.1083984375 69.06997680664062 10116.8974609375 70.0614242553711 4660.1552734375 70.06233215332031 6634.5771484375 70.06510162353516 3035891.75 70.06781768798828 6159.84619140625 70.06840515136719 7162.68896484375 70.0697021484375 5968.6337890625 71.06852722167969 11077.40234375 71.08551788330078 19873.6328125 71.51571655273438 4155.5380859375 72.08084106445312 65187.078125 72.62340545654297 4309.39111328125 81.0699234008789 11526.830078125 83.08557891845703 7971.10498046875 84.04449462890625 7861.54296875 85.10124206542969 5184.94287109375 86.0964584350586 5800.09326171875 88.84514617919922 4509.197265625 89.67794036865234 4379.81494140625 92.05186462402344 4551.58935546875 93.03318786621094 4461.2529296875 94.06522369384766 4625.83642578125 95.08558654785156 10186.322265625 95.99080657958984 3897.3095703125 98.09651947021484 30717.810546875 108.08094024658203 5400.3837890625 110.0965576171875 19224.5390625 112.11216735839844 6803.8310546875 120.59093475341797 4180.44873046875 123.63695526123047 4102.77099609375 127.12310791015625 8664.951171875 138.09146118164062 7719.40478515625 139.76290893554688 4394.76611328125 144.10203552246094 8591.2548828125 155.1179962158203 16265.2138671875 156.8203582763672 4388.1474609375 182.89389038085938 4836.89111328125 192.8347930908203 4430.05810546875 201.12350463867188 59875.66796875 228.90858459472656 3929.45703125 233.78256225585938 3745.207275390625 258.3038330078125 4287.09423828125 281.0188903808594 4021.67724609375 306.3144836425781 5286.3505859375 327.0784606933594 6110.00244140625 350.3420715332031 21540.53125 352.3209228515625 4612.57080078125 359.32403564453125 4015.01123046875 364.3576354980469 346466.96875 376.7084045410156 3892.28076171875 392.3525390625 251887.359375 405.3835144042969 4941.14404296875 420.4145812988281 5238.25634765625 449.41033935546875 22396.43359375 495.3827819824219 6963.47216796875 495.3887939453125 4769.06103515625 495.4159851074219 420126.21875 496.4178466796875 4149.3330078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR5 PEPMASS=495.415756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR5 SCANS=5058 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-6200900000-5c08a6bdf67a2d9c7801 MS2_EXPLAINED_INTENSITY=0.4914 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.17066955566406 2805.302001953125 53.42095184326172 3166.819580078125 55.046321868896484 62096.6171875 55.05428695678711 48552.24609375 56.04952621459961 76715.3515625 57.033592224121094 18030.1796875 57.0699348449707 62129.296875 57.877357482910156 3326.91015625 58.065181732177734 188115.59375 60.929080963134766 3252.545166015625 63.23042678833008 2883.178955078125 67.05427551269531 25497.09765625 67.85501861572266 3291.487548828125 68.04959106445312 6109.35498046875 69.06989288330078 21588.10546875 70.06521606445312 18733.62890625 71.0855712890625 31382.009765625 72.08082580566406 162119.046875 75.04405212402344 16435.224609375 77.38351440429688 3041.3173828125 79.05428314208984 4520.57666015625 81.0699234008789 38856.03515625 82.06512451171875 7664.92724609375 82.55097961425781 3387.36669921875 83.0855712890625 13152.20703125 84.04446411132812 29422.619140625 84.08085632324219 11011.81640625 84.7323226928711 3220.39990234375 85.10122680664062 16299.3125 86.0600814819336 5160.47314453125 86.09642028808594 6614.46923828125 92.24793243408203 3003.488037109375 93.06990814208984 12203.5576171875 94.0652084350586 4075.430908203125 95.08560180664062 37632.0625 96.08074188232422 5686.16162109375 97.1011734008789 6535.7412109375 98.06012725830078 37468.42578125 98.09447479248047 6994.20849609375 98.09651947021484 152184.46875 99.09175109863281 8557.998046875 99.36021423339844 3650.428466796875 100.07581329345703 3829.431640625 104.80317687988281 3045.19873046875 108.0809097290039 22044.861328125 109.10138702392578 6562.22998046875 109.46690368652344 3301.7001953125 110.06006622314453 3678.9716796875 110.09654998779297 70173.265625 111.11703491210938 4718.21435546875 112.07577514648438 10955.1630859375 112.11226654052734 27240.216796875 114.3196792602539 2958.088623046875 116.07068634033203 13830.8876953125 116.10710144042969 10000.8173828125 117.5678939819336 3406.612060546875 118.08641052246094 14600.3232421875 120.99388122558594 3260.017333984375 127.1231689453125 43386.265625 130.86886596679688 3208.984619140625 134.97950744628906 2829.264404296875 138.09146118164062 24862.6484375 141.9151153564453 2985.20751953125 144.10202026367188 57490.953125 146.3853759765625 3457.533203125 155.1180419921875 51549.03125 156.10211181640625 6028.62060546875 167.0076446533203 3482.37646484375 173.1287384033203 5995.15234375 183.1128387451172 3535.175048828125 201.1234130859375 19681.630859375 205.0529022216797 3188.46044921875 250.36099243164062 3289.793701171875 322.3471374511719 8334.1396484375 330.79052734375 3333.6123046875 334.3108215332031 5575.62744140625 334.3472900390625 16769.099609375 350.3419189453125 74242.859375 352.32049560546875 18873.587890625 421.4164733886719 4537.455078125 449.4105224609375 55901.83984375 481.0710144042969 3267.424560546875 495.3676452636719 10710.1513671875 495.4158630371094 1527021.875 495.4631042480469 8131.9208984375 495.5691223144531 8041.76513671875 496.4198913574219 25618.6484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR6 PEPMASS=495.415668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR6 SCANS=4246 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-6200900000-623243c33409cab587d4 MS2_EXPLAINED_INTENSITY=0.5058 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.47039031982422 17894.513671875 55.04631805419922 420087.75 55.05427551269531 272517.65625 55.321449279785156 20859.626953125 55.71315002441406 17342.978515625 56.049530029296875 436057.84375 57.03356170654297 107472.984375 57.06992721557617 454941.375 58.065185546875 1366256.75 59.04924774169922 38529.4453125 62.439449310302734 17228.083984375 63.40259552001953 18241.52734375 67.05429077148438 153823.296875 68.04955291748047 105709.203125 69.06993865966797 247410.828125 69.4734115600586 16861.505859375 70.02880096435547 22757.501953125 70.06517028808594 203221.671875 71.06044006347656 22753.150390625 71.06851196289062 23563.396484375 71.08441162109375 25431.4296875 71.08558654785156 301900.84375 72.06824493408203 23440.201171875 72.08081817626953 1051216.75 74.02369689941406 41027.1953125 74.06004333496094 20633.748046875 75.04408264160156 60444.77734375 79.05429077148438 26038.861328125 80.01007843017578 15026.5927734375 80.11968994140625 14646.59375 80.44013977050781 14671.158203125 81.06993865966797 216310.40625 82.02874755859375 87027.4453125 82.0651626586914 64816.890625 82.62300109863281 16796.205078125 83.08556365966797 119681.578125 84.04442596435547 239162.171875 84.08079528808594 104789.7109375 85.10128021240234 133102.921875 86.06005859375 32133.39453125 86.09647369384766 246825.28125 86.91889953613281 16706.068359375 87.50935363769531 16656.546875 87.52845764160156 16023.814453125 88.03932189941406 53804.79296875 91.05426025390625 22864.5703125 93.06990814208984 61035.73046875 95.0729751586914 62629.29296875 95.08403778076172 19234.53125 95.08562469482422 172573.5625 96.04443359375 23086.41796875 96.08082580566406 47640.16015625 97.1011962890625 30232.169921875 98.06011962890625 227635.71875 98.09649658203125 1007201.5625 99.0918197631836 27447.03515625 100.07575988769531 28713.96484375 102.05485534667969 20043.064453125 103.7995376586914 15178.822265625 108.08088684082031 103770.2578125 109.10124206542969 71086.59375 110.06019592285156 33303.45703125 110.09654235839844 644080.625 112.07569122314453 79287.1640625 112.11222076416016 177126.609375 114.76070404052734 16705.546875 116.07075500488281 86617.640625 116.10717010498047 86584.625 118.08637237548828 84284.0078125 123.55349731445312 19901.955078125 127.12311553955078 415739.65625 133.05126953125 15693.544921875 138.09146118164062 301146.78125 144.09861755371094 26901.3671875 144.1020050048828 348089.53125 155.11798095703125 403495.3125 156.10203552246094 85752.296875 170.79542541503906 18050.69140625 180.52020263671875 17868.029296875 183.112548828125 22548.99609375 201.12368774414062 125587.390625 204.84396362304688 17072.064453125 227.38951110839844 17917.603515625 236.02919006347656 21587.25390625 256.99847412109375 18140.658203125 258.09783935546875 15322.4375 308.3313903808594 43935.140625 320.3307800292969 23689.962890625 322.3471984863281 65759.3046875 334.31103515625 45966.0 334.3472595214844 73268.1484375 336.3262634277344 221822.484375 348.35736083984375 14490.3125 350.3419189453125 579854.1875 352.32110595703125 142199.078125 353.0501403808594 15871.94921875 361.2698974609375 16878.3125 421.41607666015625 36708.65234375 449.4106750488281 396391.5625 495.4158020019531 11369461.0 495.4628601074219 46189.890625 495.7032775878906 16607.275390625 496.4196472167969 142075.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR7 PEPMASS=527.441956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR7 SCANS=4323 ADDUCT=[M+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0a4r-9210070000-fc231b0da86d3d39d6b7 MS2_EXPLAINED_INTENSITY=0.9145 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 147651.296875 56.603633880615234 128527.1328125 57.03351593017578 20805.556640625 57.069942474365234 80024.3515625 58.06511306762695 21217.837890625 58.59889602661133 14091.373046875 59.060359954833984 10410.517578125 60.512508392333984 9782.0703125 60.60883712768555 10372.8037109375 61.01070022583008 17479.28125 61.423648834228516 9829.8857421875 61.47222137451172 10301.404296875 62.030391693115234 9335.283203125 64.43820190429688 9390.09765625 64.90290069580078 12035.431640625 67.05429077148438 46718.578125 69.06995391845703 66956.453125 70.065185546875 56892.96875 71.08557891845703 51838.203125 72.08079528808594 31561.5234375 72.25424194335938 10563.8017578125 73.74874114990234 13387.0595703125 74.06008911132812 233976.796875 74.50782012939453 9093.466796875 79.34168243408203 10270.92578125 81.06990814208984 27105.541015625 81.71802520751953 9298.986328125 84.04442596435547 277042.1875 84.08080291748047 13386.6455078125 84.45079040527344 10211.95703125 85.10120391845703 29126.802734375 86.09309387207031 13683.1640625 86.09365844726562 24626.396484375 86.09647369384766 2337955.5 87.09996795654297 11067.91796875 88.03933715820312 28711.515625 89.05972290039062 39909.90625 89.48043060302734 9883.2119140625 94.06523132324219 14406.6904296875 95.08558654785156 41855.39453125 96.04451751708984 11252.076171875 102.05509948730469 127986.59375 103.12421417236328 9662.0263671875 103.43731689453125 10090.806640625 104.02812194824219 10736.509765625 104.46558380126953 10342.0087890625 107.61371612548828 10190.0888671875 110.06018829345703 19516.330078125 120.06558227539062 43169.2421875 121.18213653564453 10080.193359375 121.8398666381836 10182.7763671875 122.63174438476562 10547.177734375 124.11212921142578 13614.783203125 125.10733795166016 15738.00390625 127.08658599853516 10291.27734375 130.05003356933594 541289.5625 132.1020965576172 72207.3671875 133.08619689941406 16305.2412109375 136.1549072265625 9092.71875 138.76145935058594 11194.818359375 138.98101806640625 9313.5771484375 141.13885498046875 8938.98046875 142.2295379638672 10299.5634765625 148.1772003173828 9975.607421875 152.10711669921875 54213.24609375 156.06582641601562 13703.412109375 157.22933959960938 10358.6044921875 157.42840576171875 9963.84375 198.11253356933594 49023.5390625 215.13919067382812 521503.21875 215.19065856933594 9338.75390625 215.42503356933594 11237.412109375 273.08697509765625 10252.484375 368.3525085449219 36003.37109375 380.3887939453125 50467.1640625 393.1405029296875 9638.0615234375 395.74334716796875 10279.3408203125 396.3473205566406 17278.64453125 408.38397216796875 41850.44140625 427.1498107910156 9841.921875 491.4219665527344 20703.46875 509.43157958984375 2910709.5 510.4347229003906 54003.609375 527.38818359375 211122.234375 528.3917846679688 14190.517578125 545.9500732421875 10435.92578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR8 PEPMASS=527.441721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR8 SCANS=4471 ADDUCT=[M+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00dr-9102000000-af6a0641bc6eb9359281 MS2_EXPLAINED_INTENSITY=0.96 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 1375330.5 56.642730712890625 65683.4296875 57.033565521240234 114680.84375 57.0699462890625 229518.953125 58.06516647338867 202299.40625 58.23809051513672 67143.3046875 61.64085388183594 60999.80078125 63.32099914550781 78214.46875 64.11939239501953 58806.7109375 66.25244140625 67180.2890625 67.05430603027344 121171.640625 69.06997680664062 842415.8125 70.06519317626953 93275.5859375 71.08561706542969 321449.5625 71.50900268554688 72809.7734375 73.20651245117188 69102.796875 74.06010437011719 13975477.0 75.04410552978516 67570.7890625 77.52873229980469 60072.76171875 79.6069107055664 59677.8984375 81.0699234008789 213027.375 82.5286865234375 57492.19921875 83.0855712890625 103876.0859375 84.04450988769531 118412.5 85.10120391845703 105478.34375 86.09650421142578 12280166.0 95.08562469482422 314686.28125 101.07091522216797 107255.7890625 102.0550308227539 141437.28125 109.1014175415039 151289.453125 119.61012268066406 67199.8203125 120.06563568115234 516082.125 126.12815856933594 78073.40625 132.1021270751953 2778273.5 141.138916015625 68723.6875 148.20497131347656 67010.8671875 150.17930603027344 65061.01953125 153.32420349121094 62557.20703125 169.13363647460938 79275.1875 187.1443328857422 222628.53125 191.85670471191406 65354.671875 202.88792419433594 64039.02734375 215.1394500732422 272160.03125 227.38848876953125 70460.0703125 233.1496124267578 354649.40625 241.1739959716797 60708.7265625 270.3978576660156 64890.09375 294.7037048339844 62997.24609375 331.6773376464844 63756.42578125 336.8465270996094 64467.28515625 350.3428649902344 177809.96875 352.3219299316406 128246.671875 368.35260009765625 2873452.75 369.3558349609375 79744.6875 378.3380126953125 209602.65625 380.3893127441406 784333.6875 396.3476867675781 2955315.0 408.38385009765625 507382.75 432.4339904785156 63577.98046875 484.53424072265625 68928.984375 509.4315490722656 1333003.625 527.3880004882812 198566.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWR9 PEPMASS=549.424237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWR9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWR9 SCANS=4467 ADDUCT=[M+Na]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0002-0100090000-7102fb6a426f2d9069c5 MS2_EXPLAINED_INTENSITY=0.1188 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.96141052246094 8218.369140625 61.04726791381836 174422.546875 62.150508880615234 8982.4853515625 67.03775024414062 9785.8056640625 72.08078002929688 33790.2578125 73.02852630615234 9295.3798828125 83.06037902832031 20551.90234375 89.05975341796875 22275.564453125 90.89679718017578 7798.25537109375 93.0447998046875 18834.236328125 110.07138061523438 147189.078125 117.22640991210938 8304.65625 121.31930541992188 8180.8984375 124.03695678710938 18102.69921875 133.08619689941406 16510.81640625 137.2415313720703 8992.138671875 142.047607421875 199568.953125 146.79917907714844 10462.3212890625 152.8785400390625 10479.6044921875 153.18910217285156 8439.2734375 156.076904296875 73878.96875 160.8820343017578 8524.9970703125 171.08877563476562 9383.23828125 171.84237670898438 9401.818359375 177.1122283935547 14268.7763671875 189.81338500976562 8344.8876953125 199.0780487060547 8369.203125 237.12112426757812 24797.47265625 285.9873962402344 10107.64453125 296.5510559082031 11055.380859375 303.3087158203125 9072.447265625 315.7724304199219 8602.3388671875 333.0115051269531 8498.1484375 357.8299255371094 8297.7021484375 418.328857421875 30386.81640625 436.34014892578125 118847.3515625 451.0727844238281 9269.2470703125 460.8868408203125 8748.4951171875 490.4441833496094 11297.728515625 505.39691162109375 15361.3271484375 531.413330078125 21460.09375 549.4240112304688 4415978.0 550.4276733398438 82150.9453125 568.857177734375 9044.0888671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRA PEPMASS=509.431066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRA SCANS=4526 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00di-9002000000-7c5602466798e4b627ea MS2_EXPLAINED_INTENSITY=0.9478 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 291270.90625 64.05284118652344 129109.6875 64.61666870117188 115912.3984375 67.05419921875 115670.046875 68.04951477050781 181668.046875 69.30813598632812 142861.078125 70.06169891357422 103515.015625 70.06227111816406 126842.1640625 70.06281280517578 180567.078125 70.06513977050781 54172748.0 70.0678482055664 280730.78125 71.06856536865234 143232.546875 73.65032958984375 127493.5078125 86.09645080566406 729667.5625 94.493896484375 118739.515625 127.9709243774414 116146.25 136.51515197753906 109052.1015625 137.8412322998047 123284.046875 156.3972930908203 116343.6875 156.40130615234375 119135.8359375 158.28097534179688 114589.3046875 169.133544921875 252817.046875 186.52110290527344 120099.2109375 215.13893127441406 798519.375 289.42340087890625 121770.4375 297.4218444824219 120473.125 312.9536437988281 134404.46875 348.30328369140625 135579.375 363.6788024902344 109215.6015625 364.35760498046875 6666980.5 386.1860656738281 141485.765625 392.3525695800781 5779329.0 410.5010070800781 131086.03125 509.4317321777344 910485.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRB PEPMASS=509.431409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRB SCANS=4426 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0a4i-6300090000-438bac03327eec325a67 MS2_EXPLAINED_INTENSITY=0.5304 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.63689422607422 21510.375 55.05420684814453 115203.859375 55.602664947509766 20803.220703125 55.846378326416016 24247.423828125 56.04950714111328 622167.4375 56.603614807128906 507449.46875 57.00358963012695 26607.228515625 57.03351593017578 178678.3125 57.06991195678711 408919.9375 57.63902282714844 25637.1484375 58.06516647338867 1693996.75 59.04920959472656 28681.80859375 60.29523468017578 22307.57421875 67.05424499511719 188295.421875 68.04952239990234 98108.34375 69.0336685180664 23045.607421875 69.06990051269531 532766.5 70.06514739990234 1683651.0 70.19237518310547 22925.90234375 71.0855484008789 288077.53125 71.47856903076172 21794.896484375 71.70746612548828 23043.40625 72.06819152832031 25328.65625 73.03962707519531 52714.05078125 74.0236587524414 141705.296875 74.06005096435547 57120.3125 75.04402923583984 78257.8046875 79.05423736572266 43544.2265625 81.06989288330078 179823.140625 82.06509399414062 139523.71875 83.06037139892578 36076.87109375 83.08554077148438 131550.734375 84.04440307617188 281981.0 84.08084869384766 112346.5 85.02825927734375 46078.81640625 85.10121154785156 129967.296875 86.09644317626953 1790391.125 93.06987762451172 42131.67578125 95.08551788330078 199422.453125 96.0444107055664 57611.2890625 96.08078002929688 98104.53125 97.10125732421875 61392.6640625 98.06005859375 25224.326171875 102.0550765991211 118136.9609375 104.30191040039062 22327.158203125 107.08565521240234 76532.78125 109.0888671875 37170.23046875 109.10124969482422 97825.109375 110.06021118164062 33154.41015625 110.09651947021484 31710.869140625 112.07584381103516 157438.59375 112.11216735839844 905085.5 112.43093872070312 22464.853515625 113.10739135742188 54024.515625 114.49861145019531 21925.7890625 118.4539794921875 22464.681640625 119.73698425292969 20160.81640625 122.09661865234375 142240.953125 122.24626922607422 25133.669921875 124.11215209960938 542786.25 126.12787628173828 189600.921875 130.08628845214844 51050.921875 130.12277221679688 84658.40625 132.10202026367188 137641.734375 136.4615478515625 24482.923828125 141.13868713378906 377659.53125 152.10696411132812 166658.90625 158.11766052246094 517251.625 163.3433380126953 21698.841796875 169.13357543945312 391594.625 170.11761474609375 69182.6875 193.6985321044922 22408.6796875 197.12860107421875 55968.80859375 203.857666015625 22890.505859375 215.13914489746094 207649.875 217.4759063720703 22759.138671875 246.87490844726562 29176.00390625 251.84393310546875 23241.912109375 267.0357971191406 23853.01953125 322.3469543457031 73692.6875 334.34710693359375 216422.953125 350.3417663574219 760867.6875 352.321044921875 103323.0078125 352.33355712890625 25299.830078125 364.3576354980469 130807.875 380.3895568847656 39478.921875 392.35272216796875 81750.1484375 396.34881591796875 30665.640625 435.4317626953125 82033.7890625 445.7842102050781 27673.220703125 447.4085693359375 28934.263671875 463.4259948730469 580767.5625 465.4051513671875 33545.64453125 489.4412841796875 23343.71484375 509.43133544921875 13058653.0 509.48077392578125 62322.6640625 510.4344177246094 152806.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRC PEPMASS=589.457226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRC SCANS=4396 ADDUCT=[M+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-000i-5900000000-74f856c9391d09047cff MS2_EXPLAINED_INTENSITY=0.9546 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.352882385253906 52914.4921875 64.3808364868164 54777.95703125 68.09880828857422 55571.75390625 69.06993103027344 105184.4609375 71.42759704589844 53102.44921875 72.75517272949219 53626.640625 72.94786834716797 53877.28515625 74.97349548339844 48007.703125 79.00386810302734 49338.0625 82.23649597167969 54045.484375 83.8750991821289 49414.61328125 84.04450225830078 58754.18359375 84.08077239990234 75767.6640625 84.40718078613281 49970.30078125 86.09647369384766 8643324.0 87.09978485107422 101549.2578125 88.21149444580078 71142.6171875 91.05428314208984 4921227.5 94.92564392089844 57952.7265625 95.08553314208984 74804.65625 103.05438232421875 58300.9765625 103.81735229492188 55235.4296875 107.04924011230469 90781.390625 107.53546142578125 62882.35546875 109.06495666503906 81462.9140625 110.19828033447266 55890.3203125 113.20491790771484 50327.11328125 116.25798797607422 51794.88671875 118.06529998779297 325084.375 119.0492935180664 3616171.25 120.08085632324219 244783.03125 121.06503295898438 68206.8046875 121.0844497680664 60249.41015625 121.48738861083984 52908.35546875 123.04426574707031 348291.03125 132.10202026367188 697027.25 133.4057159423828 55140.9453125 136.06903076171875 60842.17578125 136.0698699951172 75379.9453125 136.0758056640625 18083280.0 136.08177185058594 56202.02734375 136.08250427246094 69066.7734375 142.5970001220703 53506.01171875 147.04405212402344 110626.8515625 154.71011352539062 51869.9453125 156.02877807617188 57573.5625 165.0548553466797 413110.53125 171.7389373779297 60306.69921875 178.12030029296875 58712.86328125 182.08135986328125 802127.25 184.81617736816406 58566.54296875 190.09788513183594 51286.0 191.6701202392578 57851.21875 227.38494873046875 62688.1953125 257.82696533203125 51862.58984375 295.1654357910156 120492.1640625 369.3202209472656 62726.49609375 371.8993225097656 60915.58203125 380.3889465332031 634150.0 408.38360595703125 530894.6875 430.36810302734375 1520326.375 458.36309814453125 718409.0 465.6025085449219 57637.9609375 574.4378051757812 68391.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRD PEPMASS=606.484192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRD SCANS=4353 ADDUCT=[M+NH3+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-00di-4901010000-bce97ca14fce53ae466d MS2_EXPLAINED_INTENSITY=0.9151 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.34001922607422 8359.6396484375 67.05422973632812 18713.060546875 67.17037963867188 8385.8759765625 69.59783172607422 10753.646484375 70.06515502929688 32096.765625 71.08555603027344 19768.583984375 72.08082580566406 133310.40625 73.0841293334961 22102.328125 74.06007385253906 914406.5 75.04409790039062 10722.6904296875 76.02151489257812 11319.748046875 78.01734924316406 19174.181640625 78.6714859008789 9095.1396484375 80.55265045166016 9031.251953125 81.0447769165039 11422.234375 81.06996154785156 22805.529296875 83.06040954589844 52744.609375 84.04442596435547 17221.544921875 85.10115051269531 11192.7109375 91.05424499511719 19316.53125 93.04475402832031 31562.76953125 93.06985473632812 31896.662109375 93.28559112548828 9208.3671875 93.41947937011719 8825.4951171875 95.0108413696289 10247.6943359375 95.06041717529297 49006.54296875 95.08560180664062 14921.1103515625 96.06378173828125 10688.294921875 102.05500793457031 11196.4326171875 103.05432891845703 78331.6953125 107.04932403564453 10720.3505859375 109.10130310058594 11203.2353515625 110.07140350341797 550309.6875 110.07395935058594 13398.3212890625 111.07471466064453 96834.0546875 114.92516326904297 9055.466796875 118.86276245117188 9061.9638671875 120.065673828125 36631.37890625 120.08091735839844 1333853.25 121.08440399169922 10414.97265625 131.04940795898438 17499.48828125 131.6124725341797 9407.6640625 131.8602294921875 8823.03125 136.0758819580078 15035.994140625 146.06008911132812 9593.8876953125 147.43508911132812 9127.4951171875 150.0584716796875 10649.2451171875 154.27923583984375 12311.8623046875 156.0768585205078 338986.0 156.08102416992188 10450.208984375 157.0802459716797 76867.234375 158.09640502929688 11506.9150390625 166.08636474609375 520890.125 178.57325744628906 12182.8232421875 207.35055541992188 10706.1201171875 249.1238250732422 18949.587890625 266.3219909667969 9226.337890625 267.1341552734375 18692.955078125 284.4599609375 8906.8212890625 290.4779052734375 10556.4765625 350.3424987792969 12568.8525390625 352.3210754394531 18414.23828125 365.8646545410156 10039.8583984375 368.3524475097656 185498.03125 389.4046936035156 8066.728515625 391.7696228027344 10793.0859375 396.3474426269531 453897.78125 397.351806640625 15617.71875 414.37310791015625 72251.3515625 442.3683776855469 120134.484375 543.4156494140625 167333.40625 549.4370727539062 57144.11328125 550.4407958984375 393747.09375 606.39453125 20010.0703125 606.469970703125 42329.2109375 606.5030517578125 31102.537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRE PEPMASS=525.462897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRE SCANS=4851 ADDUCT=[M+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0079-9001000000-2b5801d799e24d57de6f MS2_EXPLAINED_INTENSITY=0.9581 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.9902229309082 23296.26171875 56.04961013793945 32925.4765625 57.05741500854492 87853.140625 57.070030212402344 27312.3203125 57.4722785949707 23566.865234375 67.0542984008789 31448.810546875 69.06996154785156 831449.1875 70.06522369384766 105159.5546875 71.08563232421875 50534.5546875 72.07826232910156 23486.92578125 72.07862854003906 43104.93359375 72.08084869384766 5008022.0 76.39949798583984 23798.701171875 80.42216491699219 21133.806640625 83.39895629882812 24679.078125 86.09306335449219 35124.359375 86.09648132324219 8693384.0 86.09959411621094 29841.18359375 86.09989166259766 20940.486328125 87.11265563964844 22067.9609375 92.66183471679688 22040.630859375 93.43772888183594 29021.984375 95.08566284179688 34356.6484375 96.01417541503906 21429.630859375 106.26083374023438 21789.306640625 110.9903335571289 22604.990234375 118.08646392822266 276168.96875 123.553955078125 23778.728515625 124.97827911376953 27189.21484375 125.8719253540039 21556.84375 127.05555725097656 21694.373046875 132.10206604003906 264574.125 170.8407440185547 23749.927734375 170.90928649902344 24335.076171875 178.6642608642578 22754.482421875 196.3890838623047 23968.849609375 210.94869995117188 22360.462890625 215.30728149414062 22369.791015625 231.1707763671875 49164.22265625 232.38047790527344 26945.830078125 263.8606262207031 23644.859375 314.9818420410156 23779.54296875 366.37335205078125 388560.84375 380.38909912109375 1152774.0 389.81341552734375 26704.48046875 394.3683776855469 365362.96875 408.3839111328125 680891.1875 445.541015625 24673.4609375 447.44232177734375 27290.3671875 448.0060729980469 23669.806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRF PEPMASS=547.445068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRF SCANS=4804 ADDUCT=[M+Na]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0002-0000090000-0247822d63d4feff3e3b MS2_EXPLAINED_INTENSITY=0.099 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.03520202636719 3632.924072265625 60.82733917236328 95511.703125 62.123172760009766 3437.87158203125 62.19479751586914 3132.31982421875 64.32473754882812 3212.498291015625 65.54193878173828 3063.71240234375 70.06519317626953 70127.2109375 76.74526977539062 3181.927490234375 79.97911071777344 3245.83447265625 84.99002075195312 3303.86328125 86.09650421142578 9775.974609375 99.84333038330078 3635.7734375 103.10096740722656 3143.27783203125 110.07142639160156 6954.1669921875 113.47212982177734 3784.59423828125 120.08088684082031 33665.30078125 121.08422088623047 14166.51953125 125.04759979248047 3940.483154296875 130.2130126953125 3108.171142578125 132.36891174316406 2950.752685546875 140.06834411621094 51005.16015625 163.88352966308594 3311.345947265625 193.0133056640625 20849.73828125 210.18527221679688 13583.861328125 218.4907989501953 3799.12939453125 227.2122344970703 3597.700927734375 246.12326049804688 3446.855712890625 251.0558624267578 3287.524169921875 270.6600646972656 3442.196044921875 305.1388854980469 10823.0712890625 387.94854736328125 3358.5625 392.3528137207031 4562.15869140625 405.6412353515625 3613.087890625 448.3765563964844 92702.9140625 459.4521179199219 3299.617919921875 492.17828369140625 3944.45849609375 547.3880615234375 19063.119140625 547.4447631835938 2730429.5 547.4996948242188 11458.4111328125 548.4478759765625 42379.0234375 563.0276489257812 4279.44873046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRG PEPMASS=542.489167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRG SCANS=4592 ADDUCT=[M+NH3+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-00kr-9406100000-dd8d8a64913556bc8e83 MS2_EXPLAINED_INTENSITY=0.9275 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.338531494140625 12113.5029296875 65.96942901611328 10867.3916015625 69.06990814208984 51434.3984375 70.06522369384766 46843.640625 71.06851196289062 16715.88671875 71.08562469482422 28640.583984375 71.73277282714844 10323.462890625 72.08084106445312 54717.62109375 74.84182739257812 11656.203125 78.47724151611328 10524.3681640625 83.08555603027344 10720.10546875 83.37334442138672 11756.5166015625 84.08084106445312 30751.7890625 86.09648895263672 1494286.625 97.586669921875 10362.6953125 101.8033676147461 9365.6201171875 105.06993865966797 19218.55859375 112.46393585205078 10611.7177734375 117.09666442871094 9342.388671875 120.08091735839844 14975.2431640625 132.10208129882812 713366.0625 146.3072509765625 10298.7919921875 157.1337432861328 25787.865234375 191.45138549804688 10107.4326171875 203.13902282714844 25398.935546875 240.9326934814453 12175.2568359375 338.34185791015625 105571.296875 351.35235595703125 10827.728515625 366.3370361328125 1098525.5 367.3405456542969 14316.380859375 380.3888244628906 118095.0546875 408.3838195800781 274270.84375 421.8609619140625 11990.91796875 475.5316467285156 12195.41015625 479.4219665527344 11392.470703125 497.43218994140625 27497.58203125 524.4429321289062 13226.60546875 527.7900390625 11588.623046875 542.398193359375 77443.9375 543.4165649414062 42872.30859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRH PEPMASS=542.489319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRH SCANS=4707 ADDUCT=[M+NH3+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-000j-9600010000-ef32241535c95e305623 MS2_EXPLAINED_INTENSITY=0.8929 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06513977050781 11778.3056640625 63.224422454833984 3109.525146484375 67.05429077148438 9043.9677734375 69.06993865966797 11265.9267578125 70.0651626586914 25833.169921875 71.06856536865234 3203.5244140625 71.08560180664062 9868.2265625 71.67833709716797 2738.936279296875 72.08082580566406 39197.125 74.06009674072266 11044.0185546875 80.85079193115234 2819.44384765625 81.06999206542969 9036.453125 81.73159790039062 2937.16064453125 84.04444885253906 7674.822265625 84.0808334350586 33895.62890625 85.1012191772461 7245.57373046875 86.09303283691406 4677.90380859375 86.0950698852539 3073.5302734375 86.09647369384766 433517.125 86.44206237792969 3241.006103515625 87.0998306274414 6016.25830078125 88.0393295288086 7447.16259765625 89.0597152709961 3615.72021484375 92.99274444580078 2898.994140625 93.65763854980469 3002.911376953125 95.08557891845703 4933.0400390625 105.06990814208984 13203.998046875 116.07095336914062 4072.39697265625 118.56319427490234 2987.752685546875 120.08084106445312 12817.6201171875 128.6739044189453 3087.23095703125 129.10244750976562 13937.2119140625 132.1020050048828 25117.693359375 134.08128356933594 5578.75244140625 142.41519165039062 2694.930419921875 143.1179962158203 19519.25 146.09669494628906 7464.580078125 146.11769104003906 350263.96875 146.3881378173828 2917.873291015625 147.4178924560547 3238.27734375 170.58023071289062 2824.27294921875 170.60638427734375 3156.36572265625 192.1021728515625 3927.401123046875 198.90200805664062 2738.725341796875 203.13912963867188 16866.4765625 211.17628479003906 2678.912353515625 222.89950561523438 2963.997802734375 227.3874053955078 3558.691162109375 231.7519073486328 2817.82958984375 352.3205871582031 16127.9169921875 365.36175537109375 3488.9345703125 366.3375244140625 16558.052734375 366.3733215332031 3379.89892578125 380.3890686035156 8835.5859375 393.3547668457031 3805.42822265625 394.3680419921875 7821.93310546875 408.38323974609375 19594.03125 411.3296203613281 3561.663330078125 432.89349365234375 2915.514892578125 465.405517578125 4328.09619140625 497.4320068359375 17290.923828125 524.4424438476562 16806.28125 542.4530639648438 4329.5 543.4159545898438 65903.7734375 545.6096801757812 3088.376708984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRI PEPMASS=569.499694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRI SCANS=2636 ADDUCT=[M+H]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-00lr-9600150000-dd7c7d6a2c391b9e6920 MS2_EXPLAINED_INTENSITY=0.7415 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.27798080444336 1851501.5 67.05424499511719 941649.875 67.49742126464844 170497.765625 69.0699462890625 699291.125 71.08560180664062 298118.0 71.15347290039062 175587.109375 71.4048080444336 156587.125 82.0651626586914 223015.484375 84.07787322998047 291482.65625 84.08079528808594 65204552.0 84.08375549316406 292227.25 84.76498413085938 165642.609375 85.06486511230469 400643.90625 87.61876678466797 152531.640625 95.04936218261719 224254.515625 95.08570098876953 234745.65625 101.10739135742188 1098874.75 106.59199523925781 172504.796875 107.75707244873047 161132.28125 111.09185791015625 762248.625 112.07583618164062 613894.0625 117.77094268798828 170053.46875 129.10238647460938 31596174.0 130.08641052246094 6629668.0 132.81607055664062 183625.9375 144.00616455078125 163134.828125 147.11293029785156 11145984.0 147.1168212890625 284671.40625 205.1342010498047 202979.015625 252.13880920410156 163489.828125 257.1979675292969 182359.703125 259.1717529296875 170798.375 275.20806884765625 310840.28125 405.384521484375 741081.3125 414.0260314941406 189986.46875 423.3946533203125 6341193.5 441.40545654296875 806258.4375 533.4771728515625 222102.328125 551.49072265625 1334218.375 569.4414672851562 286757.65625 569.5003051757812 41248320.0 570.5043334960938 255262.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRJ PEPMASS=591.482142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRJ SCANS=2632 ADDUCT=[M+Na]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-0006-0200090000-0878f8787fff6d51e8e8 MS2_EXPLAINED_INTENSITY=0.2623 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.72044372558594 64460.37109375 70.06519317626953 6178.966796875 71.27171325683594 3077.961669921875 76.18415069580078 3340.960205078125 81.99567413330078 3479.6806640625 82.97280883789062 3279.2265625 83.06050872802734 10527.3876953125 84.08087921142578 23953.9140625 93.0447769165039 4120.5537109375 93.06996154785156 6918.21435546875 96.67675018310547 3357.3505859375 103.0542984008789 8174.03564453125 104.0530014038086 8661.8173828125 110.07144927978516 54692.88671875 113.7967758178711 3596.5361328125 114.54756164550781 3248.48681640625 120.0809555053711 217615.265625 120.0850601196289 4847.494140625 120.53057861328125 3055.1591796875 121.0842056274414 4531.3388671875 129.1023406982422 4408.6416015625 138.29515075683594 3131.00390625 150.05850219726562 28360.244140625 151.08053588867188 6631.1748046875 151.0843048095703 67900.0078125 151.5022735595703 3450.561767578125 157.71766662597656 3331.42138671875 169.0948944091797 26870.68359375 170.09249877929688 33744.8359375 177.06033325195312 3191.546142578125 179.3421173095703 3224.35693359375 193.42877197265625 3244.65087890625 194.07542419433594 3370.64794921875 200.26980590820312 3544.3056640625 223.6945037841797 3271.26123046875 278.8320007324219 4233.5615234375 298.7153625488281 3267.904296875 348.77996826171875 4631.09033203125 358.3104553222656 17362.05078125 386.3055725097656 32577.013671875 434.610107421875 3565.56884765625 445.3770751953125 31573.947265625 457.8565979003906 3474.386474609375 463.3874206542969 86037.953125 472.83331298828125 3629.368896484375 573.469482421875 4131.5517578125 591.482421875 1558708.0 591.5337524414062 5491.408203125 591.5447387695312 11262.46484375 592.4829711914062 41295.49609375 607.8079223632812 3135.4404296875 610.0708618164062 3655.203857421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRK PEPMASS=572.444031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRK SCANS=3793 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-00ai-9800220000-3cd995c8f063d8248497 MS2_EXPLAINED_INTENSITY=0.8713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01071548461914 131013.3203125 62.90635681152344 36504.953125 63.605308532714844 152990.15625 66.82849884033203 32761.904296875 67.0543441772461 96874.0703125 69.06993103027344 77195.6953125 70.06524658203125 137103.84375 71.0855941772461 87561.1484375 76.22581481933594 33505.91015625 80.77985382080078 32808.671875 81.34087371826172 37169.1796875 84.04444122314453 72684.390625 84.07734680175781 44146.23046875 84.07786560058594 40492.53515625 84.080810546875 12581899.0 84.08413696289062 37457.76171875 85.06483459472656 44109.82421875 85.08416748046875 38955.53125 95.08564758300781 80499.8984375 96.08085632324219 34805.4765625 101.10742950439453 215454.109375 102.05500793457031 68654.1015625 104.05301666259766 306435.46875 111.091796875 195007.96875 112.07588195800781 243014.0625 114.67315673828125 37335.3125 115.5270767211914 33343.8203125 116.72029876708984 32993.203125 121.5823974609375 34021.3125 127.22029876708984 38573.453125 129.10240173339844 11172179.0 129.10873413085938 27471.791015625 130.08644104003906 101335.59375 130.10580444335938 57047.15625 133.03199768066406 151330.0625 133.71652221679688 31610.212890625 134.47500610351562 30994.412109375 147.11280822753906 55849.6640625 150.0584716796875 632990.8125 151.06179809570312 56159.82421875 165.26443481445312 33430.56640625 220.06983947753906 33207.8125 222.2279815673828 32921.67578125 237.5064239501953 31053.41796875 278.1538391113281 173454.234375 294.315673828125 35346.0703125 312.3262023925781 67740.4921875 366.3369445800781 80220.9453125 367.34039306640625 245020.953125 378.372314453125 42314.390625 405.3841552734375 538811.1875 423.39483642578125 3496558.0 424.39862060546875 53141.546875 441.4059143066406 252677.46875 459.85137939453125 35908.4453125 478.43927001953125 33311.15234375 526.4395751953125 35083.265625 536.425048828125 66281.34375 554.4354248046875 220599.09375 554.9886474609375 32440.06640625 555.42041015625 93281.2265625 572.4207763671875 211534.578125 572.44580078125 3459987.0 573.4501342773438 45179.9296875 595.8264770507812 36794.94921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRL PEPMASS=572.445563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRL SCANS=2797 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-003r-9600210000-746f7dd7c82c0bb8902c MS2_EXPLAINED_INTENSITY=0.894 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01069259643555 308860.125 62.214111328125 44795.88671875 63.60520553588867 514380.875 66.51374053955078 46609.14453125 67.05428314208984 878706.9375 69.0334701538086 51129.8046875 69.06993865966797 626651.3125 70.06521606445312 291413.5 71.08554077148438 250119.125 72.07170104980469 46363.734375 75.1665267944336 44856.03125 77.46775817871094 45855.46484375 81.06993103027344 228474.453125 82.06510925292969 133230.765625 84.05967712402344 75490.4140625 84.06111907958984 99042.0078125 84.08065032958984 58920528.0 84.08393859863281 368220.9375 84.08483123779297 278688.59375 84.08767700195312 64814.5859375 84.10092163085938 179497.78125 85.06478118896484 177678.21875 85.0842056274414 219567.25 85.10118103027344 145189.9375 94.06513977050781 137932.609375 95.04916381835938 76488.5703125 95.08560943603516 246078.859375 96.08079528808594 68017.625 98.41190338134766 54983.55078125 101.10742950439453 1092693.25 102.05497741699219 74670.53125 104.05296325683594 533028.1875 109.10126495361328 100437.8984375 111.09180450439453 862393.5 112.07579803466797 760686.0 122.09666442871094 117961.2421875 129.06484985351562 80659.125 129.09568786621094 226626.4375 129.10215759277344 43296680.0 129.10842895507812 197637.328125 129.1102294921875 153639.390625 129.14059448242188 95803.9921875 130.08639526367188 412098.96875 130.105712890625 243744.5 133.03199768066406 454849.8125 134.24436950683594 41502.21484375 147.11297607421875 157901.953125 150.05848693847656 572584.125 167.1178741455078 157785.859375 171.20306396484375 50546.7890625 172.40457153320312 44658.0078125 177.10238647460938 74015.6796875 189.92529296875 52240.18359375 207.80621337890625 49551.828125 215.12139892578125 121705.421875 225.10592651367188 108085.5078125 237.04901123046875 44201.0703125 243.11611938476562 80253.9140625 244.10032653808594 71238.140625 257.5882263183594 45070.22265625 260.1431884765625 86716.5703125 261.12677001953125 103851.6953125 271.46307373046875 44740.76171875 272.3543395996094 53516.140625 278.153564453125 606559.25 294.315185546875 49489.6484375 312.32611083984375 125105.8125 318.70233154296875 51332.015625 366.8948669433594 47813.76953125 378.3726806640625 203703.890625 405.3841857910156 2280125.75 423.3947448730469 14154813.0 424.3980712890625 271501.125 428.21661376953125 52369.00390625 441.4052734375 1064125.625 450.8567199707031 44018.8828125 478.43707275390625 306254.84375 483.7733459472656 53647.63671875 526.4400634765625 83928.0703125 536.424560546875 137252.671875 554.43505859375 848179.375 555.4193725585938 331404.90625 572.4458618164062 11765000.0 573.4490966796875 360815.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRM PEPMASS=572.445785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRM SCANS=1337 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-00o0-9602020000-6e447994525aa1252a6a MS2_EXPLAINED_INTENSITY=0.965 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.889137268066406 2771.045654296875 61.01068878173828 5854.58251953125 66.3362045288086 2766.050537109375 66.91732025146484 3193.32861328125 67.05430603027344 13899.984375 69.0572280883789 2889.77880859375 69.06996154785156 6485.6337890625 70.06514739990234 8140.32958984375 71.08556365966797 4780.22802734375 71.31268310546875 2740.590087890625 72.52678680419922 3594.229736328125 79.05422973632812 4290.43701171875 84.0444564819336 8076.8828125 84.08081817626953 800883.4375 85.06481170654297 3586.602294921875 85.0842056274414 6914.0693359375 85.10122680664062 4925.5107421875 86.8064956665039 3108.9287109375 89.05980682373047 12210.6650390625 91.96659088134766 3544.489501953125 95.08563232421875 5908.1318359375 96.19601440429688 2693.66455078125 101.10745239257812 18803.810546875 104.05301666259766 6565.9833984375 105.06993103027344 10161.2578125 105.34465026855469 2967.483154296875 111.09178924560547 16583.08203125 112.0758285522461 12898.466796875 116.20573425292969 3149.34228515625 129.10240173339844 585898.25 130.08633422851562 3821.936767578125 130.1059112548828 4197.2587890625 133.08616638183594 5207.04638671875 150.05848693847656 5435.72802734375 165.68350219726562 2990.271728515625 177.1122283935547 3531.159912109375 188.37100219726562 3104.8837890625 220.1617889404297 3752.26708984375 227.3881378173828 4101.75341796875 238.5538787841797 3630.7080078125 238.8295135498047 3069.494140625 240.3177032470703 3630.108642578125 252.29965209960938 2757.3486328125 278.15362548828125 6646.5498046875 349.3215637207031 25052.70703125 367.3321838378906 226079.28125 385.3425598144531 8118.2177734375 422.374755859375 5029.5556640625 468.3798828125 26973.064453125 477.22967529296875 3110.71337890625 498.3727111816406 12330.7607421875 499.357177734375 4345.92529296875 516.3832397460938 224640.25 517.3861694335938 3290.738525390625 558.8245849609375 3706.58251953125 572.3897705078125 11256.041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRN PEPMASS=588.473511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-33(39)37-31(26-22-23-28-36)34(40)38-32(35(41)42)29-30-24-19-18-20-25-30/h18-20,24-25,31-32H,2-17,21-23,26-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=ORKRASZASFWDMJ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRN SCANS=3981 ADDUCT=[M+H]+ EXACTMASS=587.46621 FORMULA=C35H61N3O4 SPLASH=splash10-00ai-5900130000-009864696a96096606ef MS2_EXPLAINED_INTENSITY=0.8192 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.38616180419922 1634904.625 67.05427551269531 637950.1875 69.06999969482422 444513.5625 72.54934692382812 263175.65625 77.0747299194336 276251.65625 81.06986999511719 268346.53125 82.06525421142578 294861.03125 83.09597778320312 237124.265625 84.08081817626953 61279132.0 85.10123443603516 300975.75 87.53153991699219 299291.59375 91.05435180664062 346199.875 93.06995391845703 685375.5625 95.0491943359375 278077.34375 95.0855484008789 431772.375 101.1074447631836 908300.1875 103.05437469482422 2310349.0 103.19151306152344 273766.78125 108.76790618896484 258312.46875 111.0918197631836 826478.25 111.59503173828125 239572.09375 112.0758056640625 650603.9375 116.70472717285156 262016.515625 120.0809555053711 33974164.0 123.32598114013672 255419.984375 125.45465087890625 265756.09375 129.1024169921875 44154700.0 130.08644104003906 7560710.5 131.1234893798828 240408.328125 137.57838439941406 241979.125 138.8082733154297 261008.859375 139.3009490966797 310883.375 147.1129608154297 11651303.0 166.08631896972656 636011.875 170.17160034179688 257170.265625 171.0682373046875 293133.75 243.54061889648438 252645.875 276.17120361328125 324877.1875 294.1814880371094 1629462.75 319.9971618652344 296228.8125 405.3843688964844 2080964.5 423.3760681152344 367109.25 423.3948059082031 13258460.0 423.62359619140625 278431.6875 432.63555908203125 315217.4375 441.4059143066406 1469511.875 442.3683776855469 275716.34375 452.7315673828125 317355.75 570.4627075195312 959620.0 588.4407958984375 311864.96875 588.4737548828125 34321340.0 620.595703125 244765.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRO PEPMASS=538.457582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h27-28H,2-26,32H2,1H3,(H,33,35)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=YBDFXPHZUBRWIW-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRO SCANS=3651 ADDUCT=[M+H]+ EXACTMASS=537.45056 FORMULA=C31H59N3O4 SPLASH=splash10-00dr-9000060000-90f230ba8a56b0ca8edd MS2_EXPLAINED_INTENSITY=0.5878 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06996154785156 142971.296875 59.828826904296875 1611810.875 68.04951477050781 217632.09375 70.06515502929688 43031096.0 70.06761169433594 98232.2890625 70.06792449951172 165383.53125 78.47073364257812 106121.171875 81.06982421875 103578.8671875 81.9286880493164 110190.09375 84.07913970947266 117981.140625 84.08082580566406 5026973.0 85.10125732421875 165006.28125 86.5015640258789 116984.6171875 86.73168182373047 110174.2421875 88.0628662109375 124738.875 96.03707122802734 109561.6640625 101.10742950439453 435897.625 108.57437896728516 105359.5546875 109.10133361816406 152715.875 110.0712661743164 160134.515625 110.61956024169922 101276.9921875 119.67097473144531 112591.6328125 128.53500366210938 125083.9453125 129.10244750976562 881840.0 130.08639526367188 885268.0625 139.98582458496094 108964.265625 140.4019012451172 118227.1953125 147.11300659179688 876015.25 187.78953552246094 121173.046875 209.12864685058594 166954.671875 216.5266876220703 127718.4375 220.37171936035156 129919.796875 226.15542602539062 310517.9375 235.94705200195312 134957.234375 244.16603088378906 683807.0625 250.3136444091797 127142.3671875 252.71116638183594 130801.765625 282.7317199707031 114477.3984375 288.3788146972656 134485.203125 364.3576965332031 2513888.0 392.35247802734375 1931843.25 411.1033935546875 129076.2109375 418.5027160644531 112714.9609375 428.96234130859375 112222.7421875 437.5339050292969 113097.59375 451.8123779296875 130577.234375 520.447265625 271708.3125 538.4581298828125 35933024.0 539.4609375 265346.3125 552.5798950195312 108716.5234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRP PEPMASS=528.437012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRP SCANS=3292 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9500060000-fcdcd30233c8d0017b5b MS2_EXPLAINED_INTENSITY=0.6751 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 108291.9296875 57.069915771484375 224597.0 58.71540451049805 421878.0 60.044429779052734 2466300.25 64.6789321899414 43242.9765625 67.05426788330078 188159.125 69.0699691772461 71722.1953125 70.02880859375 40784.22265625 70.06515502929688 243071.578125 71.06851959228516 76621.0859375 71.08552551269531 161645.203125 71.53956604003906 32626.953125 73.57373046875 34513.8515625 73.96488189697266 33250.9765625 76.92476654052734 35104.18359375 81.06986999511719 93756.1015625 82.0650863647461 117894.34375 83.08558654785156 38429.68359375 84.0807876586914 9586057.0 85.06475830078125 43482.03125 85.10130310058594 51042.30078125 95.08549499511719 198158.015625 101.10740661621094 175319.84375 102.091552734375 45272.94921875 108.08081817626953 42052.74609375 111.09165954589844 66658.4453125 112.07566833496094 39545.0390625 116.07085418701172 40361.2734375 120.13556671142578 32028.3984375 123.11690521240234 48848.828125 127.60246276855469 32519.626953125 128.07073974609375 52037.48046875 129.10235595703125 2370586.0 129.10684204101562 42827.12890625 130.08636474609375 2757221.5 130.0908203125 39096.01171875 133.68690490722656 32784.94921875 135.04452514648438 32298.572265625 139.08651733398438 45633.765625 147.11288452148438 2748834.5 153.10252380371094 100604.5390625 157.46165466308594 32436.078125 164.34280395507812 37959.29296875 171.11276245117188 45529.38671875 178.1198272705078 36539.953125 179.0319061279297 31028.33984375 181.0968475341797 41549.3359375 195.40757751464844 33930.05078125 198.1239776611328 37467.80859375 199.1078643798828 246626.796875 204.1140594482422 32096.552734375 216.13436889648438 214919.0 234.1449737548828 314589.25 254.60792541503906 39273.1640625 305.0566711425781 39125.66015625 336.3262023925781 63402.48046875 352.9190673828125 41889.4296875 361.944091796875 32859.64453125 370.4505615234375 36268.6484375 378.3739929199219 55897.2421875 382.3320007324219 132951.78125 418.59942626953125 34837.296875 425.3320007324219 34046.96484375 441.4047546386719 105333.1484375 441.5617370605469 45348.734375 486.960693359375 35514.875 492.4169006347656 207076.28125 510.42669677734375 502106.28125 528.3856201171875 48884.421875 528.4373779296875 10280531.0 529.4403686523438 157363.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRQ PEPMASS=528.437013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRQ SCANS=3082 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700220000-b34c7e148f652ec3ed62 MS2_EXPLAINED_INTENSITY=0.8613 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 82236.5546875 57.06993103027344 33923.8125 58.71537399291992 76999.203125 59.270225524902344 17384.953125 60.044403076171875 15920.091796875 63.800411224365234 13847.6201171875 67.05423736572266 122738.8046875 69.06991577148438 38934.453125 70.0651626586914 24842.3671875 71.08555603027344 53874.0546875 74.36331176757812 14474.6640625 78.27371215820312 15320.0341796875 80.54439544677734 13462.1826171875 81.06988525390625 34360.1015625 82.06517028808594 19055.30078125 84.08075714111328 5440029.0 84.0837631225586 17993.916015625 85.0647964477539 42324.64453125 85.0842056274414 20641.91015625 85.1011962890625 15561.6962890625 88.21601867675781 13282.62890625 89.05953216552734 16455.078125 94.06513977050781 23223.142578125 94.54671478271484 12624.4267578125 95.08564758300781 41644.53125 101.10743713378906 107066.8984375 102.09146881103516 16970.947265625 104.03900146484375 13896.4462890625 106.04996490478516 17695.8671875 111.09175872802734 93519.4375 112.07579803466797 95661.1953125 115.3776626586914 12824.908203125 117.0911636352539 16515.357421875 117.29388427734375 14796.1337890625 119.650634765625 14354.4912109375 129.10232543945312 4575291.0 129.1085968017578 24059.53125 130.0862579345703 36265.2890625 132.55084228515625 15150.6357421875 140.56735229492188 13133.4169921875 147.11293029785156 24154.982421875 164.02244567871094 14765.3828125 171.11277770996094 15549.4931640625 196.21490478515625 14762.47265625 212.80767822265625 12990.638671875 216.1341094970703 16761.15625 221.09092712402344 13424.943359375 229.38131713867188 13583.091796875 232.3611602783203 13332.916015625 234.14483642578125 81944.484375 303.6036682128906 15405.640625 309.76904296875 13234.3681640625 331.85882568359375 15341.171875 334.4261169433594 12355.3876953125 343.9444580078125 13573.796875 353.5846862792969 14327.4541015625 368.96881103515625 14988.2021484375 370.00299072265625 13589.1083984375 405.38385009765625 188490.296875 411.110595703125 13284.1630859375 423.3946838378906 1279557.625 423.4139404296875 32162.591796875 424.3975524902344 24480.853515625 441.405029296875 58817.296875 452.9476318359375 13446.4169921875 510.4266052246094 401482.71875 511.4097900390625 41103.796875 523.4198608398438 13860.634765625 528.4371948242188 1507905.625 529.4401245117188 43825.66015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRR PEPMASS=528.437256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRR SCANS=3341 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700230000-cd42e6a335e86b7baf6c MS2_EXPLAINED_INTENSITY=0.8405 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951477050781 191120.484375 56.7141227722168 40472.01171875 57.06988525390625 136291.1875 58.71538543701172 233479.46875 60.044437408447266 622940.6875 60.723018646240234 33601.19921875 64.69828796386719 33537.359375 67.05425262451172 193854.640625 69.06990051269531 139302.53125 70.06509399414062 145468.53125 71.0855712890625 81130.9453125 81.06987762451172 123476.7109375 83.08552551269531 33063.9140625 84.07743835449219 40203.98828125 84.08077239990234 12917721.0 84.08402252197266 39441.91796875 85.06478118896484 48321.94921875 85.08409881591797 47926.4609375 89.14712524414062 35533.12890625 94.0652084350586 48283.078125 95.08555603027344 84742.1640625 96.91654968261719 28233.783203125 98.09657287597656 48957.21875 100.52752685546875 33254.41796875 101.10739135742188 309638.8125 106.050048828125 41485.4375 111.09175109863281 192473.578125 111.57286834716797 29935.232421875 112.07574462890625 218927.96875 119.12112426757812 34864.72265625 123.35746765136719 33160.8046875 129.1023406982422 10341004.0 129.1088104248047 33016.89453125 130.0863800048828 594717.5625 132.49290466308594 30002.505859375 147.1129150390625 688486.8125 153.10226440429688 43410.4765625 171.11293029785156 38696.65625 187.5767364501953 31032.2109375 199.10792541503906 61252.421875 216.13453674316406 51316.1796875 217.1185302734375 45573.1015625 234.1449432373047 200012.484375 321.57891845703125 28903.955078125 378.3728332519531 34905.98828125 382.331787109375 88741.921875 385.0014953613281 38248.77734375 405.384033203125 459284.1875 423.3947448730469 2936203.5 424.3992614746094 59287.53515625 441.4052429199219 95131.4140625 492.4158935546875 50187.16796875 510.4266662597656 872986.1875 523.9542846679688 32210.693359375 528.4373168945312 5140231.5 528.46484375 67925.3671875 529.4395141601562 67186.6015625 542.7825317382812 32502.84765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRS PEPMASS=528.437154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRS SCANS=3181 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-01si-9400060000-bf407eea59c330f160a5 MS2_EXPLAINED_INTENSITY=0.7998 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 41744.1484375 56.7142333984375 77182.6640625 57.0699462890625 78051.609375 58.71541213989258 89927.875 58.716392517089844 9226.4462890625 60.04444885253906 376919.875 67.05429077148438 98186.171875 69.0699462890625 34251.54296875 70.02877044677734 44818.484375 70.06515502929688 50762.5703125 71.0855712890625 62642.078125 81.06997680664062 39748.6015625 82.06517791748047 72521.5546875 82.98761749267578 11635.2109375 83.08560943603516 25741.5390625 84.04436492919922 17101.703125 84.06005096435547 11103.37109375 84.080810546875 3513203.5 84.083740234375 19893.669921875 85.06483459472656 22159.203125 85.08418273925781 20360.369140625 85.10124206542969 38691.06640625 86.09666442871094 10742.9208984375 88.03932189941406 15473.4833984375 88.53778076171875 12869.5126953125 90.3038558959961 10548.7705078125 94.06507110595703 12767.650390625 95.08564758300781 63203.234375 96.08088684082031 47463.73828125 97.1012954711914 19948.7578125 98.09657287597656 80515.0234375 101.10741424560547 88383.53125 108.08084869384766 12437.2236328125 109.10124206542969 13684.447265625 110.06024932861328 12048.80078125 111.09191131591797 52448.328125 112.07579040527344 23972.759765625 113.1075668334961 36514.92578125 114.09138488769531 13665.9033203125 125.10741424560547 31998.158203125 127.08675384521484 24843.32421875 128.07070922851562 88624.2265625 129.1024169921875 788980.8125 130.08641052246094 545961.0625 133.08607482910156 19342.8046875 137.10757446289062 11486.9267578125 139.08676147460938 19104.169921875 142.08631896972656 45024.92578125 147.11294555664062 229467.984375 153.10238647460938 65137.39453125 157.0975799560547 11219.2275390625 159.113037109375 23194.859375 170.129150390625 15568.14453125 171.11288452148438 20229.140625 178.9261932373047 9571.087890625 180.264892578125 10483.8564453125 181.09742736816406 30527.703125 182.08148193359375 16921.3203125 198.1240692138672 25060.330078125 199.10789489746094 98501.125 216.13446044921875 150242.203125 217.11875915527344 13543.1533203125 234.14520263671875 59912.80859375 296.9704895019531 10319.625 308.3316650390625 27763.0859375 313.57269287109375 10747.1767578125 320.3309020996094 13638.9111328125 336.32659912109375 101438.3125 351.9562683105469 10587.5673828125 352.3208923339844 26967.462890625 363.3376770019531 14457.3173828125 378.37408447265625 14657.3046875 381.3478088378906 36470.34375 382.3316650390625 83454.546875 405.38470458984375 11085.111328125 423.3954772949219 52225.84765625 447.3969421386719 12332.7373046875 490.8775329589844 11232.1376953125 492.4161071777344 244202.140625 510.4268493652344 1666868.875 511.43035888671875 19484.615234375 528.3942260742188 34294.61328125 528.4374389648438 2018652.125 529.4396362304688 31730.392578125 530.5128173828125 13022.4130859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRT PEPMASS=542.452564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRT SCANS=3347 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-7301090000-da51105717ad06d546c9 MS2_EXPLAINED_INTENSITY=0.8637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065155029296875 256599.375 58.27151870727539 449473.1875 59.482608795166016 43573.6875 60.272705078125 145427.328125 63.97724151611328 42382.94921875 64.55345916748047 46246.46875 65.18423461914062 44985.9609375 65.22093963623047 40888.17578125 67.05428314208984 217539.78125 69.03346252441406 46215.109375 69.0699234008789 147862.875 70.06513214111328 68037.8125 71.08552551269531 218516.796875 71.7756576538086 45898.10546875 74.06007385253906 1143804.5 75.04403686523438 51904.80078125 75.66484832763672 44452.36328125 81.06988525390625 239076.234375 81.8181381225586 45059.66796875 82.065185546875 148768.03125 83.06035614013672 197144.46875 83.0855712890625 127613.875 84.04441833496094 1731850.375 84.08079528808594 7343045.0 84.08223724365234 60709.56640625 85.06488800048828 120818.0625 85.10123443603516 138023.578125 86.09642791748047 215651.671875 91.98120880126953 47098.59375 95.0855712890625 178587.015625 96.08071899414062 68052.1640625 101.07109069824219 163193.53125 101.10736083984375 193558.65625 102.05497741699219 82882.671875 109.10138702392578 51418.8515625 110.09651947021484 187543.0625 110.16081237792969 42536.0546875 111.09176635742188 114759.328125 112.07576751708984 150568.484375 112.11213684082031 289367.0625 114.89799499511719 51479.3671875 115.29071807861328 45029.48828125 115.49822998046875 53573.9375 128.0706787109375 206468.484375 129.10235595703125 1133617.0 130.05001831054688 422968.15625 130.08636474609375 1169014.125 139.08668518066406 56502.77734375 139.12294006347656 48339.078125 147.11293029785156 614667.5625 155.08169555664062 65288.078125 155.11788940429688 137877.046875 156.10203552246094 295982.0625 161.72686767578125 53339.546875 161.85055541992188 48736.046875 162.64569091796875 45743.85546875 167.11805725097656 149935.15625 169.09725952148438 113886.375 170.0813751220703 138583.78125 173.1286163330078 111249.3515625 185.1286163330078 64224.81640625 187.10780334472656 139506.65625 189.6904754638672 46621.69140625 195.11293029785156 94670.0546875 200.1498260498047 49651.6171875 210.9936981201172 51142.0234375 211.82986450195312 43680.9921875 212.10296630859375 111141.1640625 213.08712768554688 403420.6875 213.12387084960938 110304.3828125 230.15029907226562 306782.3125 248.1603240966797 102102.265625 286.9608459472656 47939.8203125 312.326416015625 178782.328125 322.3468017578125 82237.015625 350.34197998046875 394102.84375 352.32073974609375 119868.046875 377.3525695800781 114792.9453125 378.4324645996094 53449.7421875 394.7123718261719 48843.9140625 395.3633728027344 198664.890625 396.34765625 930067.875 480.4163513183594 72119.8359375 506.4316101074219 980504.875 507.38018798828125 400413.5625 507.4152526855469 71482.4296875 524.4077758789062 435770.25 524.4423217773438 10059386.0 525.4461059570312 376813.6875 542.4140014648438 66187.9921875 542.452880859375 3335034.0 542.480224609375 68730.3671875 543.4561767578125 207542.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRU PEPMASS=542.452698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRU SCANS=3471 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00ai-9700240000-a596f54109fdc638c09d MS2_EXPLAINED_INTENSITY=0.8341 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.15791320800781 52645.640625 58.27151870727539 151965.515625 58.284976959228516 54377.52734375 58.595420837402344 56062.1875 58.75745391845703 64393.796875 60.272727966308594 379446.625 63.207557678222656 62823.21484375 65.2084732055664 53496.078125 65.58653259277344 62588.3671875 67.05427551269531 332008.71875 69.0699234008789 238979.171875 70.06515502929688 219492.390625 71.04920196533203 60088.91796875 71.08557891845703 170595.21875 71.13458251953125 59623.828125 71.83999633789062 60101.20703125 71.90599822998047 56040.28515625 74.06009674072266 2486370.25 81.06979370117188 92976.5703125 81.63671112060547 55778.69140625 82.06529235839844 58003.78515625 83.08551788330078 53338.4296875 84.04447174072266 288166.34375 84.07740020751953 74276.8125 84.0777816772461 62342.42578125 84.08079528808594 21203150.0 84.08375549316406 82787.8359375 84.18399047851562 58392.265625 85.06483459472656 210572.015625 85.08419799804688 70903.859375 85.10123443603516 96921.4765625 87.62733459472656 57271.95703125 92.42771911621094 57396.84375 92.8094711303711 49718.8671875 95.08560943603516 176069.15625 96.39803314208984 57670.10546875 97.10131072998047 74890.0 101.1074447631836 550399.0 102.4626693725586 61714.42578125 111.09181213378906 317795.5 112.07573699951172 269162.1875 112.11209869384766 53392.3984375 120.06560516357422 108970.9140625 124.11241912841797 53862.2734375 125.55665588378906 52285.01171875 129.1023712158203 17712814.0 130.08639526367188 1578631.875 130.10585021972656 103745.6328125 136.45970153808594 47943.82421875 147.1129150390625 1862928.75 159.07411193847656 58044.0390625 167.1183319091797 64044.42578125 186.76658630371094 61192.51953125 187.10760498046875 75270.3359375 193.3731231689453 57085.34375 197.95159912109375 53166.5 202.38644409179688 59365.02734375 223.7621612548828 57082.58984375 230.15008544921875 144709.828125 248.16073608398438 272810.375 255.3889617919922 68152.3125 368.3526916503906 86174.6171875 395.362548828125 59447.33203125 396.3477783203125 158471.5625 405.38433837890625 778928.875 423.394775390625 5751624.5 441.4059143066406 274756.375 450.6831359863281 68541.6640625 474.9466247558594 62420.26171875 480.41650390625 71544.453125 506.4316711425781 229434.109375 507.4159240722656 74731.2734375 518.0531005859375 62931.1796875 524.4425659179688 3164695.0 542.4530639648438 8969692.0 543.4563598632812 248763.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRV PEPMASS=542.452689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRV SCANS=3422 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-008c-9500060000-1309e3a27594c721ba40 MS2_EXPLAINED_INTENSITY=0.7194 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.9037971496582 61983.05859375 58.06516647338867 114451.0390625 58.271522521972656 166874.9375 58.48235321044922 58374.0625 60.272735595703125 724701.9375 67.0542984008789 398204.59375 69.06993103027344 115331.984375 70.06519317626953 87169.125 71.08560180664062 481283.125 71.52500915527344 56585.9609375 74.0600814819336 8365522.5 74.27230834960938 59027.2578125 75.04403686523438 102216.453125 81.06993103027344 237733.53125 82.06521606445312 116923.296875 83.08563995361328 81840.21875 84.0444107055664 697932.3125 84.080810546875 16088614.0 85.06485748291016 151664.109375 85.10128784179688 142750.375 85.61947631835938 64461.203125 86.09648132324219 121612.359375 87.05531311035156 58379.5703125 88.03936004638672 109286.578125 88.86713409423828 72275.8125 94.06517028808594 59705.84375 95.05986785888672 62996.88671875 95.08553314208984 370099.03125 100.22379302978516 55941.59375 101.10745239257812 267175.46875 108.48948669433594 68721.328125 108.49236297607422 54356.24609375 109.10137176513672 104480.1171875 109.21876525878906 54113.14453125 111.0917739868164 87734.46875 111.95762634277344 64202.3671875 112.07594299316406 106387.8046875 112.11212921142578 65221.7109375 112.5437240600586 72350.9609375 128.07054138183594 68767.734375 129.10238647460938 3259165.0 130.0818634033203 79424.78125 130.08639526367188 5167480.0 133.06094360351562 91685.8125 134.3055419921875 67085.296875 139.12301635742188 114331.6875 147.11293029785156 5862978.5 147.11695861816406 117443.8828125 152.10696411132812 65271.89453125 155.08168029785156 88000.875 155.1177520751953 126930.1796875 156.10198974609375 94415.25 162.6997528076172 58671.96875 167.11807250976562 168253.0 168.1966094970703 58474.16015625 170.0811767578125 70465.3203125 187.10809326171875 114412.765625 189.34315490722656 60198.8671875 195.11318969726562 149992.21875 212.13914489746094 64908.4765625 213.1237030029297 134371.203125 218.51654052734375 74411.96875 230.1502227783203 197736.5625 248.16094970703125 390722.25 249.04307556152344 58199.515625 279.35260009765625 61366.1328125 350.3423156738281 242840.984375 352.3211669921875 120097.78125 368.3526611328125 336578.96875 377.35284423828125 111453.140625 378.33734130859375 87260.0546875 382.5851745605469 58320.14453125 396.3475646972656 503137.40625 441.40545654296875 110614.28125 463.95428466796875 64071.6328125 480.4162292480469 92739.7578125 498.4864501953125 66167.3046875 506.4329528808594 480948.46875 519.2876586914062 65978.8203125 524.405029296875 79600.9609375 524.4168701171875 86757.96875 524.4424438476562 2608800.0 525.4458618164062 79677.9140625 542.4530639648438 16657356.0 543.4560546875 477463.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRW PEPMASS=542.452941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRW SCANS=2926 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-9400170000-379d562168195d14abc2 MS2_EXPLAINED_INTENSITY=0.9526 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.271549224853516 202272.359375 63.03956985473633 16476.509765625 64.07811737060547 13886.826171875 64.47599792480469 14578.1083984375 65.07713317871094 12207.7939453125 67.05430603027344 124575.1796875 69.0699462890625 46465.66015625 70.06513977050781 57644.59765625 71.08561706542969 52430.1484375 73.0677490234375 13645.595703125 74.06006622314453 68735.8046875 74.9859390258789 14129.0830078125 77.15167999267578 13708.41796875 81.06990814208984 65780.9296875 82.06517791748047 34005.0390625 84.0444564819336 97013.9765625 84.08080291748047 4857725.0 84.08396911621094 19281.759765625 85.06487274169922 20067.580078125 85.10121154785156 20355.203125 90.81137084960938 14503.3349609375 91.17710876464844 13776.5634765625 94.06522369384766 106578.6171875 95.04923248291016 19647.646484375 95.08563995361328 40815.6484375 96.08081817626953 34558.15234375 101.10747528076172 60117.8671875 102.05511474609375 57773.20703125 105.06988525390625 21170.271484375 109.10124969482422 16166.7666015625 109.98094940185547 16127.3916015625 111.091796875 148285.5625 112.07579040527344 44573.43359375 120.06561279296875 18258.00390625 122.21926879882812 16256.8408203125 122.46957397460938 14959.8349609375 123.09196472167969 31803.482421875 124.11217498779297 17229.984375 125.10735321044922 20745.552734375 126.74774932861328 15283.9921875 129.10240173339844 2060408.25 130.050048828125 197297.109375 130.08631896972656 84588.6015625 130.10560607910156 20267.115234375 131.6270751953125 15184.294921875 151.0869598388672 32680.384765625 160.5127410888672 15905.7138671875 162.85586547851562 16338.615234375 168.10189819335938 21718.49609375 184.09689331054688 18740.361328125 213.12368774414062 57140.79296875 218.5707244873047 14234.8369140625 230.15005493164062 100670.59375 256.32098388671875 15536.1611328125 263.2364501953125 15471.3134765625 312.3265075683594 19440.865234375 354.28692626953125 17286.130859375 356.2843017578125 15768.5380859375 373.4941711425781 14112.5048828125 373.8525085449219 15521.5712890625 383.4203186035156 12711.9208984375 396.3477478027344 42369.6328125 402.8162536621094 16854.44921875 405.38397216796875 142798.78125 423.3757019042969 30551.267578125 423.39471435546875 928723.5625 440.87225341796875 15181.427734375 441.40509033203125 45528.984375 489.40679931640625 29355.90625 506.4322509765625 19140.6640625 507.41644287109375 99876.390625 524.3919067382812 24340.658203125 524.4425048828125 4580117.0 525.4459838867188 61248.74609375 542.4529418945312 137504.703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRX PEPMASS=627.484607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Trp (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(42)40-33(25-21-22-27-38)36(43)41-34(37(44)45)28-30-29-39-32-24-20-19-23-31(30)32/h19-20,23-24,29,33-34,39H,2-18,21-22,25-28,38H2,1H3,(H,40,42)(H,41,43)(H,44,45)/t33-,34-/m0/s1 INCHIAUX=SHIYJHPZJRTGBW-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRX SCANS=3761 ADDUCT=[M+H]+ EXACTMASS=626.47711 FORMULA=C37H62N4O4 SPLASH=splash10-003r-3900102000-12d1ab1ef635610c32ec MS2_EXPLAINED_INTENSITY=0.8199 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 110224.40625 69.06991577148438 55598.7265625 69.7207260131836 331537.28125 70.06521606445312 104683.203125 71.08561706542969 98269.59375 77.53858184814453 33485.90625 77.73713684082031 31671.060546875 80.44288635253906 39905.83984375 81.07001495361328 77149.546875 82.06519317626953 57398.9296875 84.0808334350586 9921924.0 84.08405303955078 49400.4453125 85.08421325683594 60433.47265625 88.03036499023438 35724.29296875 89.4667739868164 36449.51953125 90.80980682373047 35719.3984375 91.05420684814453 51423.8125 94.24261474609375 33347.91796875 95.08560180664062 87485.1953125 101.10748291015625 178265.21875 108.42865753173828 35517.5703125 108.73843383789062 43337.68359375 111.09186553955078 138297.125 112.07586669921875 74562.421875 115.05439758300781 247774.28125 115.69253540039062 37401.37109375 117.05748748779297 240885.15625 117.06998443603516 36825.84375 117.114990234375 33263.3828125 118.0652847290039 276293.75 128.6309051513672 35544.24609375 129.10244750976562 6494253.0 130.06533813476562 1156024.125 130.08645629882812 1467540.625 130.10586547851562 36139.2578125 132.0809783935547 2397397.25 133.74136352539062 39134.28125 137.5804901123047 32391.724609375 142.06529235839844 430191.71875 142.08665466308594 34991.47265625 143.0728759765625 57269.94921875 143.30738830566406 36141.65234375 144.08099365234375 272790.8125 146.0601806640625 606284.0 147.1090850830078 75719.4453125 147.1129913330078 2303256.75 150.05850219726562 109821.640625 153.10264587402344 34766.5546875 158.06011962890625 97371.328125 158.08419799804688 55473.15234375 159.09182739257812 6654270.0 160.07589721679688 306574.1875 169.07632446289062 150803.859375 170.06021118164062 681617.5625 174.36544799804688 38983.76171875 187.08688354492188 307280.8125 188.07081604003906 690683.0 192.6279754638672 37051.06640625 198.22906494140625 45172.96875 205.09768676757812 199806.53125 215.10342407226562 35890.15234375 225.13906860351562 69165.7265625 227.15489196777344 38751.25 251.4777374267578 34085.765625 270.1597900390625 40537.96875 288.1713562011719 114606.4296875 316.16534423828125 65762.28125 333.1927795410156 193103.234375 405.3843994140625 255186.203125 423.39495849609375 2220444.25 424.3976135253906 35642.29296875 441.4061279296875 96818.0234375 453.38446044921875 610891.0625 461.37896728515625 36868.47265625 481.3791809082031 479408.0 596.9010620117188 36981.3046875 609.4737548828125 212808.296875 610.4568481445312 62506.91015625 627.4003295898438 160698.875 627.4848022460938 7363401.0 628.4889526367188 110351.890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRY PEPMASS=604.468192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRY SCANS=3301 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-003r-9800202000-82e84b759727861282f4 MS2_EXPLAINED_INTENSITY=0.884 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.70816040039062 115105.0859375 66.7904052734375 111543.09375 67.05429077148438 714368.25 67.163330078125 530989.9375 69.06991577148438 456942.34375 70.0651626586914 289192.34375 70.4542236328125 118838.3984375 70.95252990722656 102688.8515625 71.08554077148438 132835.71875 81.06988525390625 157940.421875 81.10707092285156 100109.765625 84.0772705078125 173342.5 84.08078002929688 46605044.0 84.08370208740234 241770.4375 85.06484985351562 113760.2578125 85.1012191772461 130758.8203125 91.0543212890625 350409.3125 93.11212921142578 102305.484375 95.04920196533203 150800.90625 95.0855712890625 276595.78125 97.410400390625 100530.9765625 101.10742950439453 962253.9375 107.04938507080078 130466.515625 107.92874908447266 100214.3046875 109.10123443603516 138205.796875 111.09185028076172 722137.4375 112.0757827758789 881085.6875 117.63240051269531 107875.171875 119.04918670654297 511682.65625 123.044189453125 260025.921875 129.10235595703125 38350872.0 129.1085662841797 163813.25 130.08642578125 404507.375 133.7212677001953 104250.7265625 136.0757598876953 1743862.75 142.98252868652344 107395.65625 147.1128387451172 387912.1875 151.33546447753906 121579.9921875 153.0698699951172 125263.3828125 165.0547332763672 393961.5625 182.08140563964844 336859.09375 205.00418090820312 119879.2421875 208.07330322265625 130377.78125 221.476318359375 107942.859375 261.88140869140625 108568.4453125 281.6659240722656 113750.0546875 293.15008544921875 129701.890625 305.6715393066406 106028.0234375 307.5858459472656 114319.8125 310.1765441894531 371999.25 378.3737487792969 221349.78125 405.38421630859375 1725734.875 405.69000244140625 109010.9765625 423.394775390625 12753198.0 441.4050598144531 746409.8125 453.3448181152344 114061.5625 465.1564025878906 109080.0625 498.4271545410156 287695.5625 558.4603271484375 136811.953125 568.4468994140625 219166.921875 586.4585571289062 473738.625 587.441650390625 359525.375 604.4686889648438 11723029.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWRZ PEPMASS=604.468609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWRZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWRZ SCANS=3211 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-0f8i-5900004000-be95d186da3d3ff459da MS2_EXPLAINED_INTENSITY=0.7529 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.42424774169922 72732.9375 65.59337615966797 73698.0703125 66.10000610351562 78256.234375 67.05431365966797 289275.65625 67.16339111328125 886353.375 71.08563232421875 237467.953125 71.57969665527344 76372.703125 75.4826889038086 75033.859375 81.06998443603516 235092.65625 82.06526947021484 77957.515625 83.321533203125 73786.6953125 84.08082580566406 16419471.0 85.0649185180664 110160.78125 87.76811981201172 75120.9453125 91.0542984008789 6423403.0 94.06525421142578 97466.171875 95.08570861816406 171834.5625 95.69334411621094 74933.703125 101.10745239257812 210350.03125 107.0493392944336 129519.84375 108.7812271118164 78352.390625 109.06505584716797 191552.5 112.07565307617188 95246.046875 116.55704498291016 89018.859375 118.06531524658203 237041.875 119.04932403564453 4384768.0 129.1024169921875 3061322.25 130.08387756347656 76305.9375 130.08644104003906 6347020.0 136.0691680908203 97205.25 136.0758514404297 20051626.0 143.11822509765625 77720.4375 147.04403686523438 101900.5703125 147.1129608154297 8702392.0 155.4661407470703 73726.4765625 157.99217224121094 96656.90625 160.31178283691406 88726.5703125 172.41651916503906 80195.375 175.79466247558594 79002.6015625 218.85694885253906 81456.3125 247.144775390625 108164.34375 265.15521240234375 115529.203125 292.1664123535156 160368.234375 310.176513671875 350684.65625 333.0428771972656 86653.796875 430.3686218261719 500522.625 441.4060974121094 288615.625 458.3636474609375 339465.65625 472.0370178222656 81995.3515625 479.7999572753906 77165.671875 483.9375 90531.2734375 586.4591674804688 117774.3515625 604.4047241210938 115255.9375 604.4686889648438 19970312.0 605.4724731445312 326984.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS0 PEPMASS=600.45193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS0 SCANS=3772 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-5300109000-f6bedf015af3d4302358 MS2_EXPLAINED_INTENSITY=0.519 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.80180358886719 26522.02734375 66.71707916259766 541189.5625 67.05427551269531 123251.1484375 68.04952239990234 97933.84375 69.0699462890625 82857.375 70.06517791748047 4756296.0 71.0491943359375 356756.65625 71.08562469482422 205903.671875 71.3822021484375 25790.0625 72.08085632324219 386033.09375 74.06009674072266 88000.4921875 74.30962371826172 24667.470703125 75.02642059326172 29685.1484375 75.39332580566406 28629.716796875 81.06991577148438 119182.6640625 83.08557891845703 37273.54296875 84.08092498779297 27740.865234375 85.07611083984375 132316.34375 85.10125732421875 113012.765625 85.70454406738281 25459.189453125 87.0262451171875 39177.32421875 88.07574462890625 72836.71875 95.06046295166016 452934.15625 95.08567810058594 135386.78125 97.07612609863281 317065.9375 97.10122680664062 63135.12890625 98.06012725830078 108299.3515625 99.52088928222656 27900.162109375 104.01324462890625 27192.134765625 104.0530014038086 274700.84375 105.0369873046875 26803.291015625 106.17784881591797 24827.513671875 106.23333740234375 27011.205078125 109.10139465332031 59825.4453125 112.08707427978516 1609152.75 113.07111358642578 145521.546875 114.10272979736328 332044.71875 115.08675384521484 689610.0 116.0707778930664 552081.4375 121.11289978027344 25214.11328125 122.58325958251953 21421.904296875 123.11685180664062 39803.09765625 124.07608032226562 30109.498046875 124.16007995605469 26459.53125 129.03160095214844 27899.109375 130.09762573242188 294544.03125 133.03196716308594 218898.5625 135.5366668701172 26405.919921875 140.0819854736328 100415.515625 150.05850219726562 127961.8515625 153.10231018066406 78712.3828125 157.1086883544922 62984.734375 158.09255981445312 618016.75 175.1190948486328 481148.90625 184.07919311523438 47503.85546875 184.88662719726562 25712.359375 206.6094970703125 36038.9921875 209.472412109375 23585.3125 209.91307067871094 30134.607421875 227.38909912109375 29509.671875 241.72555541992188 26486.49609375 243.12844848632812 42104.72265625 246.12734985351562 57286.59375 247.11126708984375 38485.60546875 272.1065368652344 33499.671875 279.2086181640625 24344.25390625 289.1330871582031 176991.234375 312.32666015625 366588.90625 320.15582275390625 24807.685546875 406.37884521484375 62530.24609375 409.3791198730469 63184.03515625 410.3633117675781 230868.609375 434.3741455078125 104488.8359375 444.0429992675781 28488.775390625 451.4009094238281 287247.84375 452.38531494140625 102703.6796875 469.41156005859375 963607.5625 582.4404907226562 34581.42578125 600.3888549804688 74115.5859375 600.4520263671875 13764564.0 601.4552001953125 178761.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS1 PEPMASS=600.451965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS1 SCANS=2736 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-5400109000-b1fa3005ffb5f09674f1 MS2_EXPLAINED_INTENSITY=0.5429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.3203125 63318.8515625 66.19757843017578 56191.32421875 66.71712493896484 873150.875 67.0543441772461 195288.109375 68.04962921142578 161708.890625 69.07000732421875 72478.5390625 70.06521606445312 8575155.0 71.04924011230469 535011.4375 71.0855941772461 204858.71875 72.08087158203125 699385.375 75.02633666992188 64187.45703125 79.23062133789062 58290.2578125 81.06999206542969 233776.0 83.08563995361328 72210.8828125 84.08089447021484 82678.84375 85.07611846923828 240807.734375 85.08419799804688 68776.6953125 85.10118865966797 120263.2265625 87.0263671875 99680.7265625 88.07576751708984 269724.6875 92.88019561767578 67351.7890625 95.06053161621094 960752.75 95.08560943603516 164113.0 97.07616424560547 549418.375 98.06018829345703 185132.109375 104.05303955078125 484274.71875 105.07418823242188 51637.48046875 108.38484954833984 50810.30078125 109.10144805908203 92458.4921875 111.89572143554688 62280.921875 112.08715057373047 3265282.75 113.07117462158203 208063.953125 114.10282897949219 505225.625 115.0868148803711 1403256.75 116.07083892822266 815840.25 118.75830841064453 52982.890625 119.25535583496094 62639.0078125 119.64678192138672 62658.96875 123.11680603027344 65731.734375 129.69517517089844 59972.86328125 130.09771728515625 591843.375 132.05335998535156 64182.28515625 133.031982421875 373352.40625 140.08216857910156 108147.7109375 150.05857849121094 254929.609375 153.10243225097656 122856.90625 157.10848999023438 97428.1875 158.09262084960938 1309112.5 158.09671020507812 81139.0 175.11912536621094 681715.75 178.0590362548828 250693.109375 178.09754943847656 76808.796875 182.19891357421875 50920.37890625 183.39767456054688 58233.9609375 184.07931518554688 90778.7734375 184.26487731933594 56065.45703125 192.19029235839844 57527.3984375 203.22947692871094 61511.25 243.12820434570312 69654.578125 246.12742614746094 197940.59375 250.9352569580078 64580.65234375 279.265380859375 57242.37109375 284.6885681152344 69494.34375 289.1335144042969 377961.1875 297.03302001953125 58311.85546875 312.3265686035156 665805.0625 333.2377014160156 56765.48046875 345.95068359375 63730.421875 363.3726806640625 72409.390625 366.37310791015625 66223.59375 391.3677062988281 59068.09375 404.3892517089844 60387.53515625 404.7959289550781 55252.27734375 406.3791809082031 89178.5078125 409.3788146972656 90423.34375 410.36370849609375 457086.8125 413.0186767578125 54707.01171875 416.04071044921875 55273.48828125 434.3743896484375 177083.78125 451.40106201171875 413255.3125 452.3848876953125 185081.296875 463.38836669921875 140870.171875 469.41192626953125 1825399.25 469.4319152832031 51249.71875 479.3294372558594 58634.44921875 500.4881896972656 62964.40625 509.6603088378906 56999.3984375 532.8314208984375 63795.578125 583.4261474609375 136697.15625 600.390380859375 114813.9609375 600.4521484375 21898670.0 600.5164794921875 378145.15625 601.4535522460938 136493.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS2 PEPMASS=591.41748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS2 SCANS=4589 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900020000-0d83ca5bf98bca23e9d7 MS2_EXPLAINED_INTENSITY=0.7954 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.71316528320312 36783.18359375 67.05426788330078 8942.0419921875 67.20059967041016 3953.600341796875 69.04464721679688 5207.18994140625 69.08564758300781 3934.785888671875 70.065185546875 88133.90625 70.10811614990234 3656.6376953125 70.45144653320312 4411.34521484375 70.49712371826172 3658.694580078125 70.7418212890625 3918.671142578125 71.08555603027344 4765.65771484375 74.06004333496094 3534.714599609375 76.11912536621094 3854.097900390625 79.05419158935547 7482.68115234375 84.04446411132812 6124.96923828125 84.08074188232422 4568.33056640625 85.1011962890625 4307.3798828125 87.02629089355469 9333.4345703125 89.05992889404297 4945.3759765625 91.05426788330078 26229.1328125 91.95587921142578 3729.470458984375 93.06993865966797 64674.1875 95.04918670654297 11954.0458984375 102.04651641845703 4497.37646484375 102.05509948730469 15695.73046875 103.05432891845703 181891.296875 104.0529556274414 92259.75 105.04475402832031 5380.02490234375 105.0699234008789 5243.67626953125 108.57434844970703 3484.977294921875 112.72730255126953 3509.36083984375 120.07331085205078 5143.05078125 120.08079528808594 2535980.0 120.08646392822266 9632.005859375 120.1156005859375 4372.78857421875 121.08422088623047 13704.1005859375 129.216064453125 3508.680419921875 133.0319366455078 63881.328125 136.07582092285156 8116.27783203125 150.05845642089844 245233.28125 155.00875854492188 4131.51806640625 158.096435546875 9068.1123046875 159.02342224121094 3828.11572265625 171.497314453125 3531.046630859375 175.3708038330078 4064.99169921875 192.6782684326172 4059.1416015625 218.99124145507812 3386.37060546875 251.12115478515625 6371.6689453125 262.2126770019531 3513.713134765625 270.1053161621094 3875.493896484375 293.6839904785156 4318.037109375 297.12689208984375 16548.25 317.69403076171875 3895.572021484375 322.9193420410156 4182.13916015625 343.6650695800781 3556.913818359375 344.5734558105469 4238.6806640625 352.37841796875 3670.88916015625 358.24871826171875 4035.27783203125 361.5869445800781 3959.239013671875 386.34100341796875 3863.2822265625 396.2764892578125 4215.48388671875 414.33502197265625 15197.787109375 414.3731994628906 105910.671875 432.3453369140625 25537.30859375 442.36834716796875 102606.1875 501.3667907714844 8164.384765625 535.3539428710938 11457.7041015625 591.4163818359375 811358.3125 592.4197387695312 9161.1748046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS3 PEPMASS=591.419006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS3 SCANS=2571 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0901000000-760f4b15b9c89df004a5 MS2_EXPLAINED_INTENSITY=0.9449 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05435943603516 4942.80615234375 71.08560180664062 7339.39453125 71.73334503173828 4706.1103515625 74.06008911132812 9953.447265625 77.03876495361328 5349.81982421875 79.52376556396484 5148.900390625 84.04441833496094 8328.265625 84.08080291748047 15535.724609375 87.02635192871094 11466.46484375 89.05973815917969 14059.919921875 91.05414581298828 23672.55078125 91.22815704345703 4885.42919921875 92.02892303466797 4353.412109375 93.04478454589844 6704.80859375 93.06993103027344 61703.33203125 93.8892822265625 4507.34521484375 94.0810775756836 4535.43505859375 95.0491714477539 14704.9501953125 95.08558654785156 7024.828125 97.5224838256836 4595.87158203125 100.93087005615234 5558.54296875 101.03840637207031 5560.095703125 102.0550537109375 9186.6708984375 102.5983657836914 5293.77978515625 103.05433654785156 177995.09375 104.0529556274414 95368.90625 110.07146453857422 64326.484375 118.06546020507812 6441.77099609375 120.07514190673828 8713.5009765625 120.08087158203125 2363594.75 120.08592987060547 8779.3994140625 120.08659362792969 7021.8974609375 120.08814239501953 7405.08837890625 121.08432006835938 5847.498046875 125.30376434326172 5968.82177734375 130.0500030517578 14703.8759765625 131.0493621826172 5515.8359375 133.03192138671875 76247.3203125 133.80999755859375 4656.1640625 138.8407440185547 5286.263671875 150.05844116210938 285193.25 151.56939697265625 4695.08447265625 158.09666442871094 6226.25830078125 162.68373107910156 5166.15771484375 170.09266662597656 28598.06640625 171.15794372558594 4383.5419921875 203.1177978515625 5756.9453125 213.17776489257812 5130.20361328125 238.2235565185547 5111.24755859375 249.12295532226562 5407.24560546875 255.8870849609375 4857.30419921875 262.35400390625 4989.373046875 267.09552001953125 5372.7431640625 267.31646728515625 5147.11279296875 297.12689208984375 13756.85546875 314.2970275878906 4508.8134765625 358.3106689453125 258916.453125 362.79364013671875 5493.27978515625 386.3056945800781 325426.0 395.0601806640625 5558.408203125 466.0860290527344 6126.92578125 487.35345458984375 38287.359375 495.8570556640625 5193.18603515625 535.3564453125 8597.6044921875 591.4821166992188 21842.857421875 592.4803466796875 8766.1689453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS4 PEPMASS=591.419173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS4 SCANS=4122 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900000000-0dad01fc1b94e54be96f MS2_EXPLAINED_INTENSITY=0.976 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.77012634277344 16114.923828125 64.07459259033203 17181.908203125 65.42098999023438 16547.8359375 67.05430603027344 98198.7734375 69.06995391845703 40521.34375 71.0855941772461 102910.0546875 74.02367401123047 86663.578125 74.0600814819336 84132.8515625 75.02640533447266 15773.724609375 77.03861999511719 147095.09375 79.05430603027344 86227.015625 80.04953002929688 32102.7265625 81.06993865966797 92817.171875 83.0855712890625 25972.234375 84.04441833496094 47985.3359375 85.02854919433594 25521.576171875 85.10124969482422 63851.62109375 87.02635192871094 166896.125 91.05428314208984 553548.25 93.06993103027344 1168751.25 95.04922485351562 265253.25 95.0855712890625 88021.6328125 97.1012954711914 25443.998046875 98.64874267578125 18496.87109375 102.04659271240234 31755.740234375 102.0550765991211 332127.53125 103.05431365966797 3834217.25 104.0498046875 17486.076171875 104.05022430419922 22216.54296875 104.05294036865234 1744178.125 104.05757141113281 24809.134765625 105.00061798095703 23596.18359375 105.03679656982422 27548.455078125 105.04481506347656 75653.9765625 105.07000732421875 44945.38671875 107.04925537109375 16137.2431640625 109.10115814208984 19351.7734375 109.3475570678711 16786.515625 118.06519317626953 156993.390625 119.0729751586914 83003.25 120.04716491699219 58939.1015625 120.06045532226562 20680.18359375 120.06674194335938 36183.19140625 120.06877899169922 29004.70703125 120.07013702392578 87745.9921875 120.07148742675781 16541.96484375 120.07347106933594 157686.578125 120.0750503540039 303453.03125 120.077392578125 653714.3125 120.08075714111328 60922876.0 120.08539581298828 232747.84375 120.08644104003906 456882.71875 120.08808135986328 149735.421875 120.0896987915039 136161.671875 120.09336853027344 57804.68359375 120.0960464477539 24202.919921875 120.10411834716797 24052.3828125 120.11598205566406 66623.9296875 121.06488037109375 59118.53515625 121.07781219482422 26446.91796875 121.08418273925781 199968.59375 130.0500030517578 40630.578125 130.0651092529297 40184.70703125 131.04934692382812 49128.69140625 133.03192138671875 1576830.5 144.08091735839844 44602.86328125 148.0757293701172 57987.6171875 150.05841064453125 4877533.5 155.67269897460938 14942.5078125 158.09654235839844 135273.265625 163.11146545410156 16338.3037109375 164.5204620361328 15583.158203125 187.35203552246094 18641.927734375 203.11810302734375 119226.6484375 233.18441772460938 15764.376953125 245.32704162597656 17851.154296875 251.12109375 82432.1171875 280.1004333496094 17811.24609375 293.96087646484375 14598.48828125 297.1269226074219 373058.59375 353.37396240234375 15548.712890625 395.79217529296875 13674.283203125 414.3732604980469 2295770.75 415.3764343261719 17787.00390625 442.3681945800781 1901480.375 443.3725280761719 16514.984375 527.9843139648438 15284.3759765625 545.498046875 26180.5390625 545.6065673828125 15592.30859375 568.8849487304688 14028.431640625 594.2308349609375 14547.5478515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS5 PEPMASS=541.403381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS5 SCANS=2302 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00di-9004000000-75152493dca42ccea6d9 MS2_EXPLAINED_INTENSITY=0.9642 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.42951202392578 5647.83154296875 65.56713104248047 5389.78857421875 66.3446044921875 6706.57861328125 67.40760040283203 5947.705078125 68.04952239990234 16274.396484375 70.06282806396484 13573.9921875 70.06513977050781 2495514.0 70.0676040649414 6458.86572265625 70.06786346435547 9391.3271484375 71.08562469482422 9179.78515625 79.02633666992188 6430.708984375 84.04444885253906 21048.203125 84.08081817626953 44794.046875 84.2795639038086 6202.17236328125 85.10115051269531 7986.09716796875 85.47846221923828 6640.94775390625 87.71576690673828 6561.56201171875 88.19644927978516 7058.03271484375 105.07008361816406 8687.93359375 117.41871643066406 6135.08251953125 124.1999282836914 5514.7041015625 129.10243225097656 22068.82421875 130.04986572265625 22265.076171875 139.20599365234375 6333.56640625 147.07656860351562 15107.044921875 153.4969024658203 5991.3466796875 157.8371124267578 5989.421875 210.27272033691406 5513.974609375 247.1111602783203 39459.44921875 275.8821105957031 5956.35595703125 276.0447082519531 6088.013671875 308.2950439453125 536120.875 336.2899475097656 689925.4375 394.96417236328125 6605.02392578125 395.36370849609375 7515.34765625 437.338134765625 43592.05078125 485.34063720703125 75305.7109375 486.0391540527344 6547.15380859375 491.71795654296875 5834.802734375 492.9561767578125 6828.662109375 541.4314575195312 10864.306640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS6 PEPMASS=541.403198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS6 SCANS=4337 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00dr-9101000000-fc1277ba83a30369166b MS2_EXPLAINED_INTENSITY=0.9584 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065189361572266 52576.14453125 59.068477630615234 18516.513671875 60.044525146484375 17895.626953125 62.197628021240234 16358.8603515625 62.95068359375 14720.6552734375 64.02632904052734 16951.361328125 67.05426788330078 32293.66796875 67.38257598876953 16326.3212890625 68.049560546875 26440.001953125 68.749755859375 15053.474609375 69.06990814208984 106049.46875 70.02877807617188 189641.71875 70.05027770996094 16724.078125 70.0612564086914 15482.77734375 70.06248474121094 16904.1875 70.06282043457031 22802.85546875 70.06514739990234 6512969.0 70.0675048828125 39986.98046875 70.0805435180664 17098.2421875 70.09222412109375 16741.39453125 70.95845794677734 15417.2734375 71.08555603027344 63457.49609375 72.08080291748047 107884.3828125 81.06985473632812 37513.40234375 84.0443115234375 26741.912109375 84.08084106445312 80847.6953125 85.08419799804688 20883.978515625 85.10118103027344 26600.48828125 86.09400177001953 23669.548828125 86.09646606445312 1607931.875 87.0552978515625 26711.33203125 88.03934478759766 1954954.25 90.26212310791016 16061.3896484375 95.08554077148438 62785.13671875 98.02373504638672 22957.279296875 102.05504608154297 162228.265625 110.02362823486328 24835.892578125 113.1073989868164 30539.779296875 115.32672882080078 17236.861328125 115.56023406982422 15789.3798828125 127.9715805053711 17889.044921875 129.10235595703125 62407.50390625 130.04994201660156 32716.8828125 132.10205078125 1256092.5 137.0052032470703 16626.36328125 138.0913543701172 17760.201171875 141.10211181640625 47643.50390625 166.08633422851562 45365.99609375 174.06179809570312 14900.1953125 176.99533081054688 15096.9169921875 183.11305236816406 16030.9619140625 189.46939086914062 15100.953125 194.0559539794922 15177.533203125 201.1234588623047 99717.6484375 206.12342834472656 15790.5615234375 212.09170532226562 25316.73828125 216.96237182617188 16535.51953125 217.4029083251953 15565.6259765625 219.17626953125 18957.73046875 229.11827087402344 29721.345703125 247.1112060546875 95570.0234375 247.12892150878906 39173.01953125 250.6703338623047 16917.54296875 310.8244934082031 17526.986328125 342.84234619140625 15497.451171875 363.8996276855469 18821.08984375 364.35760498046875 819067.3125 392.3526306152344 606537.875 410.32666015625 326863.28125 424.3989562988281 19026.462890625 430.5490417480469 18815.517578125 433.0007629394531 19393.80859375 434.3262634277344 17728.3203125 467.3846740722656 70062.625 477.40692138671875 20980.421875 541.4033813476562 33990.90234375 541.4771728515625 67549.34375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS7 PEPMASS=531.382568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS7 SCANS=3493 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-4901000000-90748633af3392c87c42 MS2_EXPLAINED_INTENSITY=0.9804 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.041603088378906 82843.359375 57.069915771484375 271759.40625 60.04229736328125 60221.00390625 60.04275894165039 124231.7109375 60.044525146484375 5826357.5 61.009254455566406 17526.57421875 61.00959014892578 23766.921875 61.01070785522461 1812451.875 63.03691482543945 17195.662109375 66.60433197021484 16791.798828125 67.05431365966797 187023.390625 67.8904037475586 14522.75 68.04965209960938 36201.06640625 69.06995391845703 91512.7578125 69.96959686279297 13615.533203125 70.02879333496094 105668.2265625 70.06523132324219 93797.6015625 71.08557891845703 240544.375 71.08663940429688 14787.0107421875 72.04447937011719 33983.3359375 72.46453857421875 16524.298828125 74.02371978759766 180903.21875 74.06011199951172 171043.90625 75.0263900756836 25723.4765625 80.04957580566406 85734.8671875 80.41881561279297 17241.39453125 81.0699462890625 141803.890625 82.0652847290039 21642.41015625 83.06047821044922 16339.474609375 83.08557891845703 74472.46875 84.04446411132812 137997.53125 84.08084106445312 89229.890625 85.01068115234375 17239.50390625 85.02848052978516 80607.1953125 85.10125732421875 115963.078125 87.02635955810547 357861.90625 87.02793884277344 28896.361328125 87.05534362792969 291715.25 88.0394058227539 55023.4296875 89.58597564697266 14987.4033203125 95.0855941772461 221504.125 97.07611846923828 127873.953125 97.10128784179688 41534.84765625 98.06014251708984 163806.90625 98.09656524658203 45023.6640625 99.93647766113281 15160.9501953125 99.97159576416016 19984.466796875 102.05506134033203 755944.0 104.04846954345703 23076.712890625 104.052978515625 4007511.75 105.00064849853516 30196.60546875 105.03701782226562 49933.33203125 109.10132598876953 75442.2890625 121.21575164794922 16275.0205078125 123.11690521240234 24226.009765625 124.63941192626953 14622.48046875 125.07110595703125 172809.46875 126.0551528930664 73475.875 130.05007934570312 69815.7578125 130.57826232910156 18484.76171875 133.0319366455078 3541057.0 134.73558044433594 16532.443359375 138.7036895751953 15779.171875 143.08163452148438 601451.3125 143.971435546875 15614.16015625 150.05027770996094 56965.61328125 150.0583038330078 11691704.0 150.0661163330078 52316.9921875 159.0767364501953 22261.69921875 159.97085571289062 14471.0400390625 171.0764923095703 112416.984375 173.07435607910156 267000.25 189.0870361328125 60646.8671875 190.0531768798828 68404.0625 191.08518981933594 242776.109375 195.62139892578125 13398.658203125 201.06910705566406 46240.4921875 202.7655029296875 16247.986328125 219.07388305664062 23511.431640625 219.0800323486328 217699.65625 221.27346801757812 16443.052734375 225.1284942626953 18083.333984375 232.97650146484375 18454.76171875 237.0905303955078 671782.0 258.78045654296875 16900.171875 265.90740966796875 15246.841796875 289.33148193359375 16299.5380859375 308.3307800292969 57847.14453125 320.1397705078125 14698.9423828125 320.3306884765625 27382.591796875 336.32635498046875 253929.296875 352.3210144042969 73051.28125 354.33697509765625 408856.5 364.3213806152344 155387.0625 374.435791015625 17637.04296875 382.33184814453125 1702208.875 435.3568420410156 44738.3515625 465.3680419921875 31159.873046875 467.3648681640625 28483.4140625 511.6524963378906 16250.5126953125 513.372314453125 1699405.5 514.37451171875 18650.48828125 531.3814086914062 28618.578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS8 PEPMASS=531.382652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS8 SCANS=1797 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-5901000000-69bb9c8ef25ead7565c7 MS2_EXPLAINED_INTENSITY=0.911 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06988525390625 5328.89453125 57.6926155090332 2974.15380859375 59.68800735473633 3344.852294921875 60.04444885253906 224194.8125 61.01070022583008 46327.16796875 63.994956970214844 3100.40673828125 67.0543441772461 3732.083740234375 69.0699234008789 3706.7412109375 70.06514739990234 3233.276611328125 71.08562469482422 8192.26171875 74.02369689941406 4277.00048828125 74.05999755859375 3867.23486328125 78.69342041015625 2672.6923828125 80.43778228759766 3004.302490234375 81.06993103027344 5453.830078125 82.48615264892578 3079.67822265625 83.0604476928711 3449.1328125 84.05867004394531 2596.208984375 84.08084869384766 4348.037109375 85.10127258300781 3567.7548828125 86.761962890625 3165.281494140625 87.02638244628906 10121.453125 87.0552978515625 6049.37890625 88.0393295288086 4877.7802734375 88.10491180419922 3085.92822265625 88.1406478881836 3434.4765625 95.06051635742188 5647.060546875 95.08562469482422 6028.28515625 97.07620239257812 3064.84033203125 102.05521392822266 13564.7548828125 104.0529556274414 102349.6796875 106.18694305419922 2801.676025390625 110.07142639160156 43399.0078125 115.78651428222656 3107.63037109375 125.07112884521484 6563.9169921875 128.1827850341797 2847.759521484375 133.031982421875 75808.96875 138.62179565429688 3118.755615234375 142.79019165039062 3065.51904296875 143.08164978027344 11847.5205078125 147.48849487304688 3230.1943359375 150.0584716796875 350981.4375 156.076904296875 16843.486328125 171.0764617919922 11495.1298828125 173.07447814941406 7608.42822265625 191.08523559570312 3717.78173828125 195.93772888183594 3068.571533203125 200.14913940429688 2841.240478515625 216.79302978515625 2781.554931640625 219.08029174804688 5312.072265625 237.09054565429688 11054.5400390625 267.3526611328125 3053.067138671875 280.2642822265625 7120.7548828125 291.6112365722656 2746.640869140625 295.5960998535156 2896.41748046875 298.2745666503906 12834.1201171875 312.0887451171875 3283.96044921875 326.2692565917969 76309.2578125 326.2806396484375 5717.375 376.2957458496094 5285.22265625 409.30670166015625 8018.1376953125 457.30987548828125 32577.96875 475.3211975097656 6890.29052734375 498.2550048828125 3862.314453125 531.31494140625 4813.9697265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWS9 PEPMASS=545.398342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWS9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWS9 SCANS=1916 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-0fk9-9704100000-cc6c7396d37eb71903a9 MS2_EXPLAINED_INTENSITY=0.9724 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06520080566406 4587.69189453125 61.010711669921875 44616.125 63.928707122802734 3185.242431640625 66.73805236816406 2633.182861328125 67.03148651123047 2567.47119140625 67.05429077148438 5681.3173828125 69.06993103027344 3940.627197265625 71.08563995361328 12121.2119140625 73.68698120117188 2882.339599609375 74.023681640625 6683.95166015625 74.05731964111328 4167.34423828125 74.06008911132812 536821.4375 75.0440902709961 6626.85595703125 81.06995391845703 9116.6884765625 84.0444564819336 21600.521484375 85.10127258300781 7546.65625 87.02633666992188 10165.087890625 95.08563232421875 12417.30859375 101.21369171142578 3131.445068359375 102.05504608154297 17646.93359375 104.05294036865234 90668.921875 105.0698471069336 4516.884765625 109.10143280029297 4793.1279296875 110.44033813476562 2828.525390625 111.09170532226562 3493.41064453125 125.92340850830078 3663.59521484375 133.03195190429688 73922.7734375 136.77224731445312 2837.688232421875 137.796630859375 2983.265869140625 138.58502197265625 3006.6669921875 139.08680725097656 4153.095703125 143.39202880859375 3120.375244140625 150.05845642089844 348692.15625 157.09722900390625 6910.0439453125 185.09226989746094 10761.849609375 190.05323791503906 4723.7626953125 251.1062774658203 10683.8017578125 285.32568359375 3479.7529296875 288.9586486816406 3007.44384765625 294.27960205078125 10032.7001953125 296.258544921875 8717.9755859375 298.07659912109375 2921.560546875 312.2900695800781 113835.1875 320.9195251464844 3897.296875 322.27398681640625 6444.52880859375 336.1098327636719 3300.49072265625 340.28497314453125 246806.546875 372.28631591796875 3355.31103515625 381.17724609375 3898.186767578125 423.0154113769531 2872.25390625 423.32232666015625 14601.6474609375 471.3255615234375 53294.05859375 489.33599853515625 5465.701171875 497.1496276855469 3156.21142578125 545.3900756835938 5091.255859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSA PEPMASS=545.398865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSA SCANS=1769 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-00di-4310900000-ddbd62f8340774445862 MS2_EXPLAINED_INTENSITY=0.8914 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06517028808594 14226.8916015625 59.12017822265625 2779.5908203125 61.01071548461914 20162.970703125 66.00049591064453 3168.6630859375 67.05427551269531 5940.81787109375 68.04957580566406 3424.319580078125 69.06990051269531 3615.20166015625 70.06521606445312 3339.291748046875 70.40042877197266 2540.265625 71.0855712890625 6003.595703125 74.06013488769531 16658.458984375 76.78025817871094 3009.1787109375 77.42146301269531 2903.8486328125 84.04447174072266 35900.234375 85.02848052978516 3040.451416015625 87.05535125732422 3833.29345703125 94.06525421142578 5113.40625 95.08554077148438 3424.190673828125 96.904541015625 2893.8662109375 102.05305480957031 3300.2021484375 102.05492401123047 13480.7001953125 104.05302429199219 6914.66015625 111.09170532226562 5945.51904296875 113.67891693115234 2592.1025390625 130.0502166748047 3397.791259765625 130.0686798095703 3549.172607421875 130.63320922851562 2867.060302734375 133.0320281982422 10673.1484375 133.06094360351562 9185.87109375 139.08680725097656 3818.712158203125 142.20790100097656 3173.138427734375 150.05845642089844 4122.673828125 153.5924530029297 3125.722412109375 168.321044921875 3429.27294921875 176.07423400878906 7056.68603515625 185.09266662597656 4308.82177734375 190.05300903320312 2888.134765625 195.2345428466797 2779.454833984375 206.31085205078125 3122.45068359375 233.39256286621094 2822.912109375 253.3768768310547 3188.174560546875 264.9117736816406 3051.23876953125 278.00067138671875 3300.92529296875 294.2793884277344 17323.73828125 300.9595031738281 2756.20263671875 368.2806701660156 3548.194580078125 389.1117248535156 3279.956787109375 423.3217468261719 10535.599609375 471.3254089355469 251680.09375 471.3476867675781 5427.8642578125 545.33154296875 5087.2685546875 545.3912353515625 4842.70166015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSB PEPMASS=527.387634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSB SCANS=3529 ADDUCT=[M-H2O+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-004i-4200090000-b6b4cfa3313358d24239 MS2_EXPLAINED_INTENSITY=0.4651 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 607630.125 56.92166519165039 8687.6015625 57.033546447753906 172674.90625 57.069942474365234 419152.71875 57.07249069213867 8331.9541015625 58.065189361572266 919338.4375 58.598777770996094 655597.8125 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IONS TITLE=GNPS2LIB0000000EWSC PEPMASS=647.458753 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Trp (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)38-32(25-26-44-2)35(41)39-33(36(42)43)27-29-28-37-31-23-21-20-22-30(29)31/h20-23,28,32-33,37H,3-19,24-27H2,1-2H3,(H,38,40)(H,39,41)(H,42,43)/t32-,33-/m0/s1 INCHIAUX=YCKNZBMATVABKA-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSC SCANS=7561 ADDUCT=[M+NH3+H]+ EXACTMASS=629.42263 FORMULA=C36H59N3O4S SPLASH=splash10-0002-1310009000-7576a46bdbd20aef025c MS2_EXPLAINED_INTENSITY=0.3971 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.04476928710938 5653.8876953125 69.07000732421875 5007.01123046875 71.94007873535156 107074.6796875 79.05427551269531 10265.431640625 83.08560943603516 6218.2705078125 89.30557250976562 4642.67041015625 91.05429077148438 141591.25 93.0699462890625 6754.8837890625 95.04920959472656 170927.65625 103.05422973632812 5162.71630859375 104.06214141845703 20527.373046875 105.06995391845703 99940.328125 105.51850128173828 4079.91845703125 107.0855712890625 11623.3759765625 109.81475830078125 4294.68310546875 113.20635223388672 3868.44287109375 115.05450439453125 7446.44091796875 117.07005310058594 45019.1953125 119.08568572998047 72145.2109375 120.18809509277344 3749.82958984375 121.1013412475586 5083.9541015625 122.05052185058594 3930.535888671875 128.63034057617188 4041.001708984375 129.0624237060547 3997.04638671875 131.085693359375 5188.04150390625 132.09349060058594 65894.6875 133.101318359375 33614.18359375 135.55186462402344 4489.5078125 139.7704620361328 4378.8486328125 141.01016235351562 27558.05078125 142.0245361328125 4246.5693359375 142.3269805908203 4022.443359375 145.10137939453125 6597.62451171875 146.10922241210938 8223.859375 147.116943359375 481946.15625 159.02064514160156 38038.10546875 161.13259887695312 20409.5234375 171.08059692382812 6076.79150390625 174.4585418701172 4939.99462890625 189.16384887695312 7569.59521484375 199.03126525878906 4958.1923828125 217.0418701171875 5676.2314453125 224.00018310546875 4756.67041015625 231.68650817871094 4796.2783203125 235.0520782470703 397052.5625 235.05999755859375 8983.03125 236.05514526367188 8798.4619140625 273.10394287109375 5947.2578125 290.21075439453125 4807.44091796875 291.11474609375 205348.078125 292.11798095703125 4797.18115234375 311.083251953125 7339.46435546875 329.1667175292969 10452.55078125 347.1774597167969 70382.59375 362.04656982421875 4613.17626953125 367.1461486816406 9091.732421875 385.2294006347656 9482.0048828125 403.2408752441406 4639.6123046875 426.5233459472656 4501.25439453125 441.2918395996094 52452.22265625 447.9814147949219 4792.259765625 591.3968505859375 13329.6552734375 642.9161987304688 4397.62451171875 647.3875122070312 16876.779296875 647.4003295898438 7600.91357421875 647.4589233398438 2869093.25 647.5164794921875 13054.4970703125 647.5293579101562 16926.259765625 648.4622192382812 94003.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSD PEPMASS=607.413875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSD SCANS=1877 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1901000000-11b23386896c931ccebd MS2_EXPLAINED_INTENSITY=0.9575 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 3610.406982421875 69.38233184814453 2881.660400390625 69.56404113769531 2594.2861328125 71.08558654785156 3558.304931640625 84.04452514648438 4188.03369140625 88.09490966796875 3118.0263671875 91.0523910522461 6126.3212890625 91.05428314208984 209456.109375 99.40559387207031 3456.07763671875 102.05497741699219 6113.29541015625 104.052978515625 47519.69140625 107.04931640625 14227.861328125 107.30076599121094 3139.546630859375 108.90959930419922 3218.545654296875 109.06489562988281 5866.49560546875 110.07140350341797 5889.546875 118.06526947021484 13461.3642578125 119.0492935180664 120914.1953125 121.28718566894531 2824.262939453125 129.97450256347656 3247.423095703125 130.05001831054688 8113.3212890625 133.0320281982422 28652.345703125 136.0758056640625 847497.0 136.08258056640625 4536.3994140625 137.07925415039062 7018.2998046875 140.27796936035156 3294.045166015625 142.55642700195312 3173.367431640625 146.06024169921875 3591.593994140625 147.0440216064453 6768.01611328125 150.05844116210938 121076.3828125 183.61611938476562 3113.384765625 217.21224975585938 2971.680419921875 223.00746154785156 2777.465087890625 241.6616973876953 3705.595703125 264.07275390625 3038.965087890625 313.1218566894531 7361.767578125 313.43267822265625 3060.262451171875 327.0782165527344 2876.568115234375 356.3324279785156 2974.23681640625 374.3055725097656 130587.9375 402.3004455566406 126820.8828125 415.62896728515625 3071.387451171875 438.9797668457031 3104.08447265625 480.8230895996094 3597.70703125 503.34881591796875 20113.380859375 534.1856079101562 3093.711669921875 551.3271484375 3494.890869140625 593.5752563476562 3480.353759765625 626.950927734375 3602.08154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSE PEPMASS=607.414027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSE SCANS=1827 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1901100000-a38dcf052ecfced15311 MS2_EXPLAINED_INTENSITY=0.9667 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.0386734008789 3753.25927734375 65.33209991455078 3444.692626953125 65.70989990234375 3119.200927734375 66.17141723632812 2799.03076171875 67.05425262451172 5790.78173828125 69.06993865966797 3970.2763671875 70.62982940673828 3085.69775390625 71.033203125 2921.715576171875 71.08556365966797 5024.65478515625 73.39224243164062 3073.54931640625 77.63642883300781 2660.590576171875 77.70467376708984 3429.64453125 79.79544067382812 3226.53369140625 81.06987762451172 6608.98486328125 83.4339370727539 2741.44091796875 84.04447174072266 3698.93798828125 85.1012954711914 3259.4345703125 87.02641296386719 6778.83447265625 88.40982055664062 2693.167724609375 91.05429077148438 305911.15625 94.06519317626953 3064.856689453125 95.08562469482422 3694.225830078125 102.05506896972656 7596.76025390625 104.05292510986328 59560.9375 107.04940795898438 14415.12890625 109.06494140625 6604.65771484375 109.87361907958984 2892.406005859375 110.42290496826172 4340.3447265625 118.06523132324219 13486.5263671875 119.04930114746094 212228.28125 121.06476593017578 3743.288818359375 133.0319061279297 45490.0546875 136.07579040527344 1232433.25 136.0817108154297 5061.35009765625 136.0824737548828 4721.021484375 137.07916259765625 9599.34765625 144.23048400878906 3148.9326171875 147.04417419433594 7411.15380859375 150.05845642089844 179128.265625 174.09136962890625 3769.94189453125 184.64479064941406 4120.23779296875 212.41387939453125 3623.27880859375 218.2665252685547 2999.104248046875 219.11318969726562 3552.409423828125 222.08694458007812 3620.983154296875 230.66163635253906 3406.916259765625 265.118408203125 4021.802978515625 273.7177734375 2663.574951171875 283.0972595214844 3224.452392578125 313.12213134765625 5885.00048828125 327.0785217285156 3463.79541015625 374.3056640625 211242.171875 402.30059814453125 205202.078125 414.9197082519531 3486.117919921875 436.57208251953125 3368.460693359375 503.34820556640625 26694.2421875 551.3280639648438 4186.6005859375 562.32861328125 3156.9033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSF PEPMASS=607.414062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSF SCANS=3443 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1900000000-afdc5ab5da29715010a4 MS2_EXPLAINED_INTENSITY=0.9784 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.03864288330078 93852.6171875 67.05431365966797 51353.33203125 68.2103500366211 8674.47265625 69.0699234008789 37535.25 70.06511688232422 16515.5546875 71.08554077148438 67997.6328125 74.02368927001953 40333.05859375 74.06004333496094 65513.046875 74.08714294433594 9829.0458984375 77.00562286376953 10193.2431640625 78.04447937011719 8842.2392578125 79.05426025390625 16436.349609375 81.06989288330078 77832.1640625 83.08550262451172 26034.4765625 84.04441833496094 54609.140625 85.02835083007812 22896.302734375 85.10123443603516 43147.96484375 87.0247802734375 12677.7685546875 87.02632141113281 114347.7265625 89.03863525390625 12701.283203125 91.05412292480469 7247875.0 91.05790710449219 37927.67578125 91.05877685546875 15286.2099609375 91.07735443115234 11855.0478515625 92.05757904052734 28428.685546875 93.05717468261719 18033.259765625 93.06983184814453 15523.3984375 94.06514739990234 27051.5546875 95.04918670654297 25706.0078125 95.08561706542969 80775.5234375 97.10111236572266 14747.9482421875 102.05502319335938 185494.890625 104.05293273925781 1084554.125 104.0984115600586 9528.7353515625 104.9432601928711 9779.1640625 107.04924011230469 361268.6875 108.08092498779297 69688.828125 109.06487274169922 177614.609375 109.10116577148438 26430.431640625 110.07128143310547 35392.91015625 111.8089828491211 10532.6845703125 117.05736541748047 45023.515625 118.06526184082031 423681.75 119.04920959472656 4137666.0 119.05376434326172 18346.265625 119.05497741699219 28555.7734375 119.08428955078125 13361.6904296875 120.05257415771484 18131.37890625 121.0649185180664 39845.1484375 122.05995178222656 13578.7421875 123.04399871826172 18098.31640625 127.86744689941406 9956.4580078125 127.94392395019531 11358.6767578125 130.04969787597656 10058.3779296875 133.03189086914062 953452.9375 135.0678253173828 25948.701171875 136.03439331054688 16888.82421875 136.0471649169922 14864.7236328125 136.06484985351562 35122.9140625 136.0666046142578 39147.6015625 136.0686492919922 148999.0625 136.06993103027344 113175.0703125 136.07264709472656 728302.9375 136.07557678222656 28739278.0 136.0824737548828 189858.359375 136.08436584472656 69518.9609375 136.10194396972656 10983.390625 136.11814880371094 21838.310546875 137.0791778564453 176500.078125 140.86178588867188 10716.97265625 146.05987548828125 14821.1025390625 147.04412841796875 83463.359375 150.05838012695312 2861308.25 164.0707244873047 18592.58203125 165.0550079345703 18929.125 174.0913848876953 52834.12890625 205.3385009765625 9136.1640625 215.81890869140625 9809.5927734375 219.1131134033203 56824.046875 229.9378204345703 9322.302734375 234.7464141845703 10308.9130859375 260.24609375 10410.16796875 267.1165466308594 71588.046875 273.38336181640625 8729.51171875 285.3258361816406 7993.40087890625 294.2559814453125 9496.244140625 295.11151123046875 13043.47265625 296.0953063964844 24449.51953125 313.12176513671875 214816.015625 352.32086181640625 14061.025390625 356.4677734375 9106.3955078125 373.4418640136719 10415.1064453125 373.7840881347656 9152.1259765625 391.86102294921875 10329.3642578125 430.3680419921875 2367769.0 431.3715515136719 42871.484375 458.363037109375 994202.1875 458.3793029785156 9799.796875 458.3929748535156 14899.8515625 459.36669921875 13480.0634765625 544.9740600585938 11761.8095703125 607.4443359375 15585.751953125 607.4732055664062 53943.515625 609.8194580078125 8921.6240234375 625.2169799804688 12268.306640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSG PEPMASS=525.409546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Val (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)31-26(23-24-37-4)29(34)32-28(25(2)3)30(35)36/h25-26,28H,5-24H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=BLNCOOHVSBFVPF-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSG SCANS=3894 ADDUCT=[M-H2O+H]+ EXACTMASS=542.41173 FORMULA=C30H58N2O4S SPLASH=splash10-00di-9001000000-a2593fc28ae90839f8bf MS2_EXPLAINED_INTENSITY=0.7775 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 44934.62890625 57.06990051269531 90659.453125 58.065242767333984 50265.921875 58.37680435180664 34903.19921875 58.38193130493164 28361.33203125 58.926326751708984 32242.34375 60.005584716796875 33353.24609375 62.287391662597656 32018.546875 62.972923278808594 31000.490234375 64.1076431274414 37971.1328125 67.05433654785156 42039.57421875 68.04950714111328 92572.6796875 69.1878662109375 37461.07421875 70.06241607666016 27935.52734375 70.06279754638672 48908.64453125 70.06514739990234 14195823.0 70.06761932373047 56772.5234375 70.06787872314453 62207.13671875 71.06221771240234 104860.796875 71.06854248046875 1395926.125 71.07141876220703 58780.16015625 71.08558654785156 55979.63671875 77.56110382080078 29454.943359375 78.18610382080078 29884.427734375 79.47193908691406 29181.796875 81.50978088378906 31668.052734375 84.04443359375 214795.109375 84.0808334350586 141542.3125 85.02830505371094 33762.01171875 85.04781341552734 44230.546875 95.08562469482422 57211.37109375 95.58447265625 29960.322265625 100.20122528076172 34052.0546875 102.05500030517578 73836.5703125 108.50898742675781 33747.55859375 114.95695495605469 34112.8125 115.15514373779297 30311.236328125 117.87071990966797 31170.634765625 123.70392608642578 31673.048828125 125.87232208251953 30305.986328125 130.05010986328125 87195.90625 131.93760681152344 30944.34765625 136.894775390625 31477.896484375 138.20120239257812 34655.87109375 140.6410369873047 32091.568359375 160.65762329101562 35231.77734375 179.31031799316406 33061.75 185.89723205566406 32058.435546875 213.08712768554688 140844.203125 230.11343383789062 75473.1015625 231.09764099121094 212775.515625 235.241943359375 37583.32421875 235.90403747558594 31158.171875 248.19915771484375 31993.12890625 315.6375427246094 30703.8359375 332.5561828613281 30232.65234375 350.3421325683594 49981.39453125 357.3660888671875 35857.62890625 364.34234619140625 38223.109375 364.35760498046875 1308467.75 365.36090087890625 674834.0 375.434326171875 39591.75 392.3526306152344 702596.6875 393.3558654785156 603321.125 514.22509765625 32629.91015625 525.3897705078125 589281.125 525.410400390625 278278.21875 525.4450073242188 325759.625 541.4373779296875 32780.73828125 554.0446166992188 32871.87109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSH PEPMASS=607.447285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSH SCANS=4786 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-00di-0900000000-713ce46616e3c7bf1c9d MS2_EXPLAINED_INTENSITY=0.964 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 34207.08203125 67.87077331542969 13235.99609375 68.63410949707031 14312.275390625 71.67646026611328 13747.08984375 74.79512786865234 14128.4716796875 77.03872680664062 27786.19921875 79.05426788330078 34536.66796875 81.06990814208984 31247.369140625 83.82308197021484 18594.013671875 85.10124969482422 20538.28125 86.08201599121094 12754.7529296875 88.20564270019531 13704.4912109375 89.22718048095703 13835.9052734375 91.05433654785156 94668.8125 92.22610473632812 14654.7705078125 93.06995391845703 241851.453125 95.04916381835938 33792.26953125 95.08551025390625 21951.845703125 103.05435943603516 747818.0 105.45535278320312 13938.736328125 106.51778411865234 12839.9755859375 107.04924011230469 27361.201171875 107.59864044189453 13414.6796875 109.09172058105469 13871.8056640625 110.9791030883789 13119.65625 115.58460998535156 14084.251953125 118.0650634765625 20283.01171875 120.07494354248047 54226.38671875 120.08075714111328 11502649.0 120.08646392822266 30335.505859375 120.08968353271484 23371.3046875 120.11433410644531 19851.103515625 120.11681365966797 17250.255859375 121.06489562988281 16686.4140625 121.08430480957031 40981.796875 124.50431060791016 13633.9423828125 125.06491088867188 15503.244140625 131.0492401123047 38972.71875 143.4273681640625 14881.595703125 144.08096313476562 14149.1181640625 153.97763061523438 13371.90625 166.08641052246094 798716.75 215.0834197998047 13993.568359375 227.38650512695312 17832.41015625 267.1497802734375 13658.84375 278.8663330078125 15537.2177734375 305.33642578125 13581.8935546875 313.1545715332031 43458.8828125 340.91143798828125 17681.82421875 373.07977294921875 16462.92578125 412.7206115722656 16079.2548828125 414.3734436035156 386540.90625 442.3685302734375 320626.1875 616.2883911132812 14817.7353515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSI PEPMASS=607.447754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSI SCANS=5052 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-0a4i-0000009000-ee68f80c202c85b6e55e MS2_EXPLAINED_INTENSITY=0.099 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.4488754272461 3017.189208984375 66.00194549560547 2999.34375 67.49441528320312 66822.421875 71.46460723876953 2779.330810546875 71.71514129638672 3485.3193359375 75.83706665039062 2619.5087890625 76.02165985107422 4430.69580078125 78.0853500366211 3004.990966796875 86.09650421142578 4476.263671875 88.7702865600586 3429.500244140625 90.3494873046875 3002.2509765625 95.0831527709961 3221.12353515625 98.77661895751953 3253.6298828125 99.89602661132812 3172.705322265625 110.07164764404297 3013.882568359375 110.64505004882812 3003.61572265625 112.90328216552734 2880.499755859375 120.08094787597656 31952.978515625 126.9825668334961 17808.26953125 132.5126190185547 2829.57373046875 154.0659637451172 3124.23095703125 154.08409118652344 8309.7138671875 200.07174682617188 12854.05859375 212.81967163085938 2861.552490234375 224.22732543945312 3529.291015625 250.9710693359375 3244.13671875 251.0472869873047 5575.82666015625 280.62701416015625 3369.622314453125 290.6378173828125 3542.043212890625 327.0782165527344 18570.84765625 327.184814453125 2896.070556640625 332.87860107421875 3102.6748046875 383.1402893066406 4530.6171875 429.55609130859375 3322.14013671875 432.0080871582031 3345.41943359375 458.52813720703125 2991.982421875 476.35247802734375 6136.04736328125 494.3642272949219 54536.109375 495.2655029296875 14029.0234375 519.3245239257812 3093.7958984375 539.3793334960938 13419.501953125 551.3285522460938 21409.64453125 551.3861083984375 3927.1337890625 607.3860473632812 4697.63232421875 607.3954467773438 10515.12890625 607.4481201171875 1674387.0 608.451171875 26592.015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSJ PEPMASS=629.428955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSJ SCANS=4777 ADDUCT=[M+Na]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-004i-0000009000-d58376060e999fd2e576 MS2_EXPLAINED_INTENSITY=0.1457 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.26398468017578 2814.458984375 67.91059875488281 2559.213134765625 69.28961181640625 2955.46484375 69.5411148071289 3190.792724609375 69.93675994873047 52953.3203125 70.065185546875 23190.474609375 70.27874755859375 3519.786865234375 70.43708038330078 3050.84521484375 72.08077239990234 9111.8076171875 82.97649383544922 3099.848388671875 84.04444122314453 13567.748046875 84.080810546875 8485.658203125 89.05973815917969 8014.79248046875 94.34923553466797 3150.703857421875 95.08551788330078 3365.91357421875 99.593994140625 3048.260498046875 102.0550308227539 12744.5595703125 105.06990051269531 11172.9990234375 120.08085632324219 17065.708984375 133.08619689941406 3144.98291015625 136.17822265625 3064.20068359375 136.1820526123047 3069.27685546875 142.06272888183594 6267.87841796875 150.0582733154297 4272.92626953125 180.47418212890625 3689.807373046875 188.06834411621094 59260.95703125 251.1929473876953 2989.94287109375 281.0878601074219 2832.702392578125 303.444580078125 2873.2119140625 398.315673828125 3942.18505859375 424.342529296875 6406.0986328125 464.3492736816406 14164.16015625 482.3608703613281 32229.23046875 501.2432861328125 2900.56298828125 549.1011962890625 3811.307861328125 629.4290771484375 1276012.25 629.497314453125 7841.42236328125 630.4326171875 32537.205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSK PEPMASS=557.43093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(37)35-30(28-29-23-19-18-20-24-29)33(38)36-27-22-25-31(36)34(39)40/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,35,37)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=BUDGXGJNGIIZNC-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSK SCANS=4541 ADDUCT=[M+H]+ EXACTMASS=556.42401 FORMULA=C34H56N2O4 SPLASH=splash10-00di-9001000000-299ecb5544ec57278a4d MS2_EXPLAINED_INTENSITY=0.9545 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.67124938964844 101725.46875 68.04956817626953 221710.109375 70.04960632324219 89266.9609375 70.06178283691406 102468.859375 70.0622787475586 120510.3515625 70.06275177001953 164447.640625 70.06512451171875 52242764.0 70.06785583496094 174747.71875 70.0692367553711 124721.296875 70.54875183105469 107121.53125 70.82677459716797 93324.7265625 72.23307800292969 88581.296875 81.0699691772461 138627.359375 85.10108184814453 96621.3984375 86.09640502929688 152415.046875 139.99497985839844 98159.921875 140.61338806152344 98592.1953125 141.5010223388672 95343.25 165.90017700195312 89279.4453125 175.5475616455078 113899.6484375 183.48570251464844 94378.421875 198.79493713378906 102654.578125 201.8109130859375 93998.9140625 204.7973175048828 114749.21875 221.05613708496094 89787.8203125 227.38526916503906 102034.3984375 247.06495666503906 105788.0625 252.4053192138672 95613.484375 259.697509765625 107460.3046875 263.1390075683594 830451.0625 284.66864013671875 116149.9921875 321.8540954589844 91593.1484375 328.1965026855469 87332.625 364.3575744628906 6608426.5 386.5586242675781 112943.7421875 392.3525390625 4452247.0 430.88397216796875 101498.0234375 461.6302795410156 98928.9296875 557.4328002929688 207882.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSL PEPMASS=561.426269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSL SCANS=4361 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00di-3900010000-0b9199fa660b0a80088c MS2_EXPLAINED_INTENSITY=0.9511 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.592037200927734 37637.609375 60.37969970703125 90169.828125 61.20951843261719 43511.7890625 61.76988220214844 39523.12109375 62.050689697265625 47149.89453125 62.46869659423828 39902.75390625 67.05428314208984 71116.0390625 71.08555603027344 112249.265625 74.06007385253906 4903674.5 74.61605072021484 38553.28125 79.35017395019531 39342.453125 81.76439666748047 41315.19921875 84.04444122314453 130595.59375 85.10118865966797 49218.8515625 91.05427551269531 121989.59375 92.97258758544922 36876.36328125 93.06990814208984 128904.84375 95.08553314208984 132652.671875 95.8522720336914 41806.6796875 96.58805084228516 37622.27734375 98.82173156738281 43909.1328125 102.05496978759766 134099.21875 103.05435180664062 723726.25 103.63240814208984 41744.89453125 107.04928588867188 86417.6171875 115.20936584472656 44916.4765625 120.06562805175781 627936.125 120.0753173828125 54687.5390625 120.0761489868164 91525.234375 120.08089447021484 13965619.0 120.08824157714844 56436.23046875 121.08428192138672 77931.6328125 128.77587890625 38251.00390625 130.05003356933594 213632.4375 131.04920959472656 95251.734375 146.06021118164062 51046.91015625 146.09652709960938 84391.0625 149.0599365234375 44585.37890625 166.08636474609375 1671089.25 167.4456329345703 37390.16796875 181.7669677734375 41662.7421875 192.10182189941406 55965.60546875 214.80360412597656 36097.61328125 224.21783447265625 37605.78515625 242.58993530273438 38247.05859375 243.3052520751953 53139.98046875 244.51324462890625 43710.171875 245.85336303710938 38824.7109375 249.12362670898438 374625.65625 265.8423156738281 45455.4609375 267.1343994140625 122615.0703125 269.9112548828125 39098.6015625 296.344482421875 43818.43359375 334.4998779296875 40009.59765625 350.342041015625 93599.2734375 352.3218688964844 62260.6875 368.3525085449219 962749.4375 396.3475036621094 762237.9375 414.37298583984375 343719.34375 442.36810302734375 337794.46875 506.8262634277344 43406.05859375 543.4158935546875 2032532.25 574.6925048828125 48647.2578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSM PEPMASS=561.426392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSM SCANS=4264 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00dl-1910050000-b427bc666c4bcc37a407 MS2_EXPLAINED_INTENSITY=0.9397 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.379730224609375 64031.88671875 67.05430603027344 13036.794921875 70.06523132324219 9896.2900390625 71.08563232421875 28802.90625 74.06011962890625 86774.7421875 79.74462127685547 6578.083984375 81.06999206542969 14478.166015625 84.04447174072266 148944.078125 85.1013412475586 9716.1796875 86.09651947021484 10934.203125 88.23770904541016 6153.48193359375 91.05427551269531 21478.296875 93.06997680664062 49425.31640625 95.0492172241211 9036.0830078125 95.0857162475586 16687.322265625 96.58631134033203 6400.09375 98.99465942382812 6850.52001953125 102.05506134033203 25409.05078125 103.05435943603516 172136.8125 107.04940032958984 7596.92919921875 107.24344635009766 5895.251953125 111.05540466308594 8522.9150390625 114.41952514648438 6191.0068359375 118.06546020507812 10491.6923828125 118.83810424804688 7096.43505859375 120.06568145751953 17396.09375 120.08094787597656 2082099.75 120.08660125732422 10163.4052734375 121.08431243896484 7964.728515625 122.43057250976562 7403.412109375 130.04685974121094 11190.3916015625 130.050048828125 249032.4375 130.06495666503906 6438.93212890625 131.0494384765625 14067.8330078125 132.1880645751953 6418.763671875 136.075927734375 25363.681640625 144.0808563232422 13317.2099609375 147.25845336914062 6302.3486328125 150.05825805664062 11084.146484375 153.77175903320312 7707.8681640625 166.08641052246094 31034.794921875 176.8453826904297 7139.7255859375 186.09146118164062 25379.52734375 187.7169952392578 6704.7412109375 196.09706115722656 12590.0205078125 232.09690856933594 26946.46875 249.12367248535156 315298.15625 315.4444885253906 7206.3466796875 354.12322998046875 7609.16015625 368.3520202636719 7445.35546875 414.3730163574219 15956.693359375 442.3690490722656 21619.994140625 475.68756103515625 6523.41943359375 489.5904541015625 6409.1396484375 525.4063110351562 9263.95703125 534.1753540039062 7538.88330078125 543.4160766601562 1423936.0 544.4196166992188 25580.8671875 561.4150390625 45925.28125 562.4186401367188 54356.01171875 569.1337890625 7168.17578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSN PEPMASS=583.408142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSN SCANS=4363 ADDUCT=[M+Na]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-001i-0000090000-23f869f8a0c4aa0d6051 MS2_EXPLAINED_INTENSITY=0.138 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.82331085205078 81798.1171875 70.06517028808594 50182.17578125 71.24298095703125 4287.62646484375 77.6536636352539 4316.74072265625 82.75828552246094 4133.48583984375 84.04437255859375 5925.86865234375 86.09648895263672 23906.431640625 91.05431365966797 7886.8359375 91.7054443359375 4238.546875 98.09640502929688 10839.2919921875 105.6849365234375 4121.6318359375 112.08707427978516 8480.3564453125 116.0709228515625 9377.5185546875 120.08078002929688 11989.3095703125 124.03693389892578 9499.0244140625 140.02769470214844 4044.210205078125 141.09503173828125 4274.6865234375 142.04757690429688 70136.9609375 152.70327758789062 4069.349853515625 158.09288024902344 5911.23486328125 166.35862731933594 4566.25048828125 178.72531127929688 4341.14794921875 188.06834411621094 18168.171875 206.26995849609375 4424.57470703125 227.3900909423828 4977.109375 269.0274353027344 4512.5419921875 271.10565185546875 33821.671875 314.9148864746094 3941.21044921875 335.7724304199219 4018.65771484375 384.7552490234375 4242.40380859375 418.3302917480469 5211.6865234375 436.3396301269531 22522.216796875 464.34967041015625 10625.287109375 470.4140625 4819.65625 482.3609313964844 13149.4267578125 483.1360778808594 4403.67529296875 486.8531799316406 4952.5068359375 521.4098510742188 5039.56298828125 527.3873901367188 26727.685546875 539.3834838867188 5549.9775390625 565.3967895507812 18046.849609375 583.4082641601562 2072726.5 583.4972534179688 99954.984375 583.5392456054688 4648.431640625 583.9536743164062 4263.0859375 584.4111328125 17859.869140625 608.8486328125 4519.318359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSO PEPMASS=543.416067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSO SCANS=4349 ADDUCT=[M-H2O+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-0006-5700090000-80e4a52e780d1ff322ba MS2_EXPLAINED_INTENSITY=0.5595 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06517791748047 710701.4375 58.7568473815918 14173.9423828125 60.379695892333984 310662.25 66.05830383300781 14752.6572265625 66.45767211914062 15217.923828125 67.0543212890625 90072.265625 68.04955291748047 29623.115234375 69.0699462890625 76763.53125 70.06338500976562 23106.158203125 70.06517028808594 1598967.5 71.06852722167969 247376.765625 71.08558654785156 142343.046875 72.06819915771484 36506.8046875 72.08084106445312 52662.5390625 74.06009674072266 49870.17578125 74.13532257080078 17554.00390625 75.0440902709961 68999.171875 79.05423736572266 54513.140625 81.04479217529297 17717.138671875 81.0699462890625 101603.6484375 81.865234375 16483.6796875 82.065185546875 20442.81640625 83.06034088134766 15417.1103515625 83.0855712890625 53167.125 84.04441833496094 220180.25 84.08079528808594 22653.099609375 85.10127258300781 60503.1484375 85.6672592163086 15818.5947265625 86.06014251708984 37919.140625 86.09648895263672 87528.4375 88.03937530517578 69492.96875 91.05430603027344 139016.421875 93.06991577148438 53857.05859375 95.08560180664062 115456.046875 97.10124206542969 33750.08984375 102.05512237548828 20415.384765625 103.0543441772461 284318.53125 104.04951477050781 23029.49609375 104.1018295288086 16163.5 105.06995391845703 180956.9375 107.04930114746094 53715.28125 107.25675201416016 14525.83984375 109.10128021240234 43041.34765625 110.09654998779297 16204.30078125 112.07585144042969 49707.015625 113.57987976074219 16670.57421875 113.77757263183594 15335.859375 115.05432891845703 17244.1875 117.05738830566406 47779.03125 117.0700912475586 32639.060546875 118.06529235839844 125822.265625 120.08091735839844 2172673.75 122.94652557373047 14122.3779296875 128.04949951171875 47977.9453125 128.06219482421875 18444.443359375 129.07000732421875 67429.9296875 130.05010986328125 99815.46875 130.0653076171875 80424.359375 131.04934692382812 70967.0625 131.07313537597656 31801.484375 131.08584594726562 21018.666015625 132.0808563232422 32383.31640625 132.10205078125 18844.748046875 139.72756958007812 15564.884765625 140.01170349121094 13508.0634765625 142.20680236816406 14089.7841796875 143.07289123535156 49966.2890625 143.0855255126953 32485.392578125 144.08090209960938 20799.638671875 146.06016540527344 352295.8125 146.09654235839844 803312.375 147.09173583984375 24194.2890625 158.0965576171875 383160.375 158.1004638671875 32714.298828125 160.11216735839844 166333.234375 163.4224395751953 15324.025390625 164.1071319580078 23719.943359375 166.0864715576172 105299.3515625 175.1231689453125 73410.25 186.09156799316406 115893.9296875 192.10208129882812 324754.4375 203.11807250976562 92584.0 231.11280822753906 16342.88671875 241.23141479492188 14927.310546875 249.12355041503906 347255.375 259.348388671875 16025.0947265625 313.66632080078125 16768.30859375 322.3466491699219 71853.34375 334.34722900390625 43142.984375 350.34185791015625 354195.25 352.3212890625 62066.40234375 364.3583679199219 74143.2578125 365.36138916015625 31662.794921875 366.3644714355469 32885.57421875 378.3365783691406 19098.5625 392.3533020019531 60946.0 393.3564147949219 25885.126953125 394.35772705078125 31705.05078125 396.346923828125 20394.42578125 397.85162353515625 15323.158203125 471.9166259765625 15080.8388671875 476.69287109375 15812.9287109375 497.41082763671875 123407.4921875 543.4158325195312 7789266.0 543.4696044921875 30444.021484375 544.4193725585938 125270.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSP PEPMASS=646.457645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSP SCANS=4544 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-0a59-0900200000-71f3cab2b87511d21f30 MS2_EXPLAINED_INTENSITY=0.9687 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.93495178222656 4302.5869140625 70.06513977050781 3821.938720703125 71.08556365966797 11893.91796875 76.05279541015625 3659.037353515625 76.98112487792969 4025.837646484375 81.06983184814453 8271.78515625 85.1010971069336 4584.64013671875 88.41028594970703 4281.1015625 88.86781311035156 3668.40625 89.05970001220703 11669.919921875 91.05429077148438 6796.41943359375 95.08558654785156 8791.8154296875 103.05433654785156 13357.2021484375 105.06985473632812 8129.7666015625 107.04924011230469 4501.0 109.10140991210938 4962.05322265625 115.05431365966797 65744.8984375 117.0573959350586 57811.3984375 118.06520080566406 38629.23828125 119.05828857421875 3304.643310546875 120.0780258178711 4736.71923828125 120.07878112792969 2409.2470703125 120.08085632324219 140606.125 120.08365631103516 5196.20458984375 122.92369842529297 3666.03369140625 130.0619354248047 6117.07373046875 130.06521606445312 267151.125 130.06846618652344 8193.9541015625 132.0808563232422 471413.8125 132.0853729248047 4918.28125 133.08619689941406 4087.018798828125 140.04945373535156 7408.82763671875 142.065185546875 91050.9375 143.07286071777344 13478.2333984375 143.31361389160156 3241.9345703125 144.08079528808594 36975.1796875 146.06005859375 52682.50390625 154.15960693359375 3221.38623046875 158.0839385986328 9849.341796875 159.09165954589844 1287648.75 160.07566833496094 62349.26953125 160.0799102783203 2676.837646484375 160.09503173828125 13794.3212890625 166.08624267578125 40492.0703125 167.70396423339844 3400.558349609375 169.07601928710938 76970.0 170.06007385253906 90755.7578125 177.11224365234375 4595.1845703125 182.0838623046875 6248.998046875 182.345703125 3678.9970703125 183.091552734375 6774.35546875 184.14390563964844 3423.365966796875 187.08132934570312 8367.0966796875 187.08663940429688 155456.984375 188.07064819335938 81958.859375 205.09715270996094 5984.158203125 227.38726806640625 5486.89306640625 248.0458221435547 3879.369384765625 335.1390686035156 7754.79638671875 352.3207092285156 9174.4228515625 367.4506530761719 3575.664306640625 369.1224365234375 3558.781982421875 388.6642761230469 3841.803466796875 416.6412353515625 4243.99853515625 422.9886779785156 3260.593505859375 435.3734130859375 22143.94921875 436.3581848144531 5505.720703125 453.3838806152344 411347.9375 454.386962890625 6175.97705078125 463.3681640625 19672.568359375 481.3788757324219 231613.828125 492.6341247558594 3803.53076171875 495.69207763671875 3710.384521484375 611.5325317382812 3534.31298828125 646.4550170898438 17834.51171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSQ PEPMASS=646.457715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSQ SCANS=4634 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-00di-0910000000-27123c2c2cbb984d0c3f MS2_EXPLAINED_INTENSITY=0.9857 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 72.21885681152344 3449.31591796875 77.03865814208984 3571.604736328125 78.28709411621094 3207.678955078125 81.35807037353516 3178.74560546875 82.705078125 3507.375732421875 89.0596694946289 7808.1787109375 91.05416107177734 16054.7578125 93.06990051269531 32051.14453125 95.04918670654297 11647.650390625 95.0855484008789 4209.630859375 103.05431365966797 131061.96875 105.06974792480469 5894.966796875 115.05435943603516 13121.1572265625 117.0574951171875 12642.404296875 117.06987762451172 4346.78369140625 118.06524658203125 156377.234375 120.0750961303711 3805.692626953125 120.08086395263672 1307128.75 120.08589172363281 4062.512451171875 120.08650970458984 4076.33203125 121.08428192138672 9889.9970703125 130.06521606445312 32892.5078125 132.08090209960938 68931.5234375 133.08604431152344 6282.330078125 142.06524658203125 30155.41796875 143.0730438232422 26437.736328125 144.08084106445312 84209.390625 145.065185546875 4573.720703125 146.06011962890625 344437.53125 146.0654754638672 5447.33740234375 159.0917510986328 131752.578125 160.0757598876953 8928.544921875 170.06015014648438 32067.587890625 187.08653259277344 4112.6416015625 188.07069396972656 630523.0625 205.09725952148438 500268.0625 223.72219848632812 3196.37646484375 224.60443115234375 3071.143310546875 227.3893585205078 3553.30615234375 284.20709228515625 3322.59912109375 302.0785827636719 3603.66064453125 352.16510009765625 7795.37548828125 414.3732604980469 55881.3046875 419.3319091796875 4167.11279296875 421.5454406738281 3157.818359375 431.3292236328125 3630.25537109375 442.367919921875 39778.53125 481.37811279296875 5663.03271484375 520.7366333007812 3178.728515625 567.4391479492188 3425.616943359375 646.5557861328125 7352.09521484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSR PEPMASS=623.441744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSR SCANS=4244 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-000i-1900000000-c621b762550354bc2afd MS2_EXPLAINED_INTENSITY=0.9666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 71.08562469482422 19741.984375 76.24642181396484 15905.595703125 76.66735076904297 16744.365234375 77.83045196533203 15512.6591796875 79.0543441772461 16758.419921875 81.06988525390625 26716.064453125 85.10116577148438 24427.5078125 86.55189514160156 15942.19140625 89.05972290039062 19119.345703125 91.05426025390625 2674233.0 93.06998443603516 37050.4453125 97.52794647216797 14563.6259765625 102.67185974121094 15166.2138671875 103.0542984008789 108798.9453125 104.92108154296875 17484.103515625 107.04924774169922 158634.46875 109.06494903564453 63675.38671875 110.07128143310547 108629.1484375 115.40715789794922 17656.732421875 118.06531524658203 143548.4375 119.04925537109375 1655493.125 120.0526123046875 16045.2412109375 120.0809097290039 1679873.875 122.00923156738281 15359.6767578125 122.67325592041016 15834.4755859375 128.83074951171875 14773.5205078125 131.04931640625 54211.37890625 136.06858825683594 53439.41015625 136.07569885253906 9250133.0 136.08163452148438 33804.65234375 136.08245849609375 23308.111328125 136.08485412597656 22272.583984375 137.07916259765625 81616.5390625 141.59555053710938 17179.8203125 146.0601043701172 17646.5078125 149.06004333496094 21314.197265625 166.08636474609375 812817.4375 186.90843200683594 15837.4921875 189.4357452392578 15069.33984375 190.41641235351562 17072.65625 213.90394592285156 14782.9345703125 239.97900390625 18814.783203125 283.14385986328125 16977.525390625 284.1838073730469 15792.896484375 297.88763427734375 19650.53125 328.2073059082031 15535.7373046875 329.1496276855469 19403.771484375 409.44464111328125 17738.013671875 430.36810302734375 750599.0 431.3701477050781 20066.767578125 432.358154296875 50128.33984375 458.3438720703125 22241.755859375 458.3631286621094 359113.90625 466.3275451660156 16063.484375 488.0354309082031 17434.90234375 623.4205322265625 20928.705078125 623.4562377929688 28694.791015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSS PEPMASS=623.441847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSS SCANS=4333 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-00di-0900000000-adbd7320fed998feac52 MS2_EXPLAINED_INTENSITY=0.947 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.88075256347656 10459.603515625 69.0698471069336 12110.0205078125 70.06515502929688 39184.87109375 70.87847900390625 9667.9833984375 71.0855484008789 18439.3046875 75.53999328613281 10112.9619140625 76.02157592773438 20475.544921875 78.33525085449219 9575.771484375 81.06980895996094 16624.80859375 83.06046295166016 11011.2685546875 85.10122680664062 18428.490234375 88.30359649658203 10359.9892578125 88.4842758178711 8827.248046875 89.05976867675781 18610.0859375 91.05427551269531 262327.125 92.7566909790039 9640.0087890625 93.06993103027344 138062.09375 95.04922485351562 82285.4765625 95.08548736572266 14402.3798828125 103.0543212890625 498664.125 103.05657958984375 17920.0234375 105.04476928710938 11977.4765625 110.07138061523438 134556.296875 112.08677673339844 9282.5244140625 116.63591766357422 9399.7861328125 118.06532287597656 29544.25390625 119.04928588867188 204796.390625 119.07311248779297 18059.71484375 120.0751724243164 31955.1640625 120.08076477050781 6817865.5 120.08665466308594 16504.734375 120.08805847167969 17494.775390625 120.11517333984375 11893.197265625 121.06472778320312 17730.0625 121.08419799804688 56618.31640625 123.04426574707031 146894.609375 124.3929672241211 10592.953125 136.0758056640625 729933.25 143.96585083007812 8993.7001953125 144.08099365234375 10318.5849609375 145.45584106445312 8655.3330078125 147.04400634765625 57075.08984375 165.05471801757812 236570.046875 166.08619689941406 16545.294921875 170.09255981445312 56392.2421875 182.08128356933594 577780.125 182.0865020751953 22238.4921875 210.2717742919922 11038.0126953125 213.05654907226562 9088.0673828125 221.1387481689453 15896.30859375 238.46902465820312 10666.0986328125 250.13165283203125 10030.1181640625 255.41827392578125 9167.806640625 257.955078125 8543.8046875 283.1438293457031 11740.8798828125 329.1496276855469 29332.802734375 414.373291015625 316205.5 416.3183288574219 9586.4013671875 430.3678283691406 19203.736328125 442.36834716796875 208928.515625 511.9281005859375 11252.2431640625 567.3936767578125 10276.576171875 623.42431640625 25872.408203125 623.4558715820312 54090.671875 624.2340087890625 10756.953125 624.5387573242188 12360.1904296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWST PEPMASS=559.447083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWST USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWST SCANS=4747 ADDUCT=[M+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-00di-1900000000-26c3b8c2cf3637eebcb9 MS2_EXPLAINED_INTENSITY=0.976 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.73030090332031 21413.29296875 67.05430603027344 28106.927734375 69.06996154785156 22970.3828125 69.37548065185547 21790.06640625 70.06511688232422 28789.56640625 71.0855941772461 48601.80078125 71.18160247802734 21520.32421875 72.08084106445312 3285970.75 74.35635375976562 19914.359375 77.03871154785156 30363.927734375 79.05425262451172 22626.013671875 83.51447296142578 21249.1328125 85.10137939453125 28948.85546875 86.09648895263672 133703.40625 87.09983825683594 31516.44140625 91.05424499511719 130835.4296875 91.5703125 19225.775390625 93.06995391845703 336252.84375 95.04923248291016 50000.1875 95.08560943603516 35903.51171875 103.0543441772461 1104379.875 105.0700454711914 30553.287109375 108.3100814819336 21092.39453125 110.25825500488281 21895.96875 118.06527709960938 53066.0703125 118.08646392822266 542836.625 120.07183837890625 30324.029296875 120.08073425292969 19532890.0 120.08806610107422 41629.22265625 120.11488342285156 25250.046875 121.08423614501953 90694.4921875 128.72195434570312 23441.130859375 131.0494842529297 29536.998046875 131.85122680664062 21678.60546875 143.82679748535156 25862.541015625 147.71966552734375 20408.646484375 152.1333770751953 20527.197265625 166.08641052246094 179188.453125 177.1120147705078 19387.478515625 179.26019287109375 18588.94140625 180.81752014160156 18931.2890625 181.6128692626953 20563.1171875 202.9661102294922 19717.689453125 216.0365447998047 23495.572265625 231.61875915527344 21963.8671875 260.2419128417969 22385.76953125 264.2108154296875 20135.349609375 265.1546325683594 88692.8203125 272.42852783203125 21659.30859375 285.0311584472656 22400.009765625 306.49945068359375 19857.56640625 346.1181640625 22297.427734375 350.08489990234375 24721.76171875 366.3736572265625 155548.109375 394.3681640625 150419.84375 414.3733825683594 887041.3125 442.34893798828125 28990.953125 442.36822509765625 799358.125 501.4146728515625 20882.228515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSU PEPMASS=576.47345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSU SCANS=4449 ADDUCT=[M+NH3+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-01b9-0902000000-5510caf81f6d7b93c194 MS2_EXPLAINED_INTENSITY=0.9301 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.15581512451172 3691.51708984375 70.06507873535156 4150.4052734375 72.08088684082031 12275.8056640625 79.05430603027344 4302.5478515625 81.06988525390625 6064.53466796875 81.08939361572266 3288.457275390625 88.03934478759766 6843.48876953125 91.05435180664062 5787.97509765625 93.0699691772461 6816.517578125 95.08564758300781 4820.42626953125 102.10089111328125 2991.285888671875 103.05431365966797 24509.2421875 107.04925537109375 11641.7744140625 109.46418762207031 3110.52880859375 110.07133483886719 8519.0771484375 118.9776382446289 3092.617919921875 120.08094024658203 510635.0625 121.08426666259766 5878.275390625 126.59850311279297 3473.17431640625 131.04937744140625 14057.5400390625 136.07586669921875 6443.6064453125 137.07907104492188 5074.7919921875 149.05984497070312 4159.0947265625 166.0863800048828 520837.90625 167.08978271484375 6988.45361328125 179.09275817871094 3610.739013671875 191.1182861328125 4426.236328125 200.9700927734375 3738.16455078125 206.7616424560547 3286.47412109375 210.0499725341797 3576.23486328125 211.0533905029297 3975.113037109375 233.76856994628906 3267.544189453125 237.12368774414062 7057.5029296875 338.342041015625 30214.119140625 366.3369445800781 289095.8125 367.33941650390625 4158.86865234375 443.7445068359375 3744.116943359375 576.38427734375 20943.017578125 576.4349975585938 37280.88671875 576.470703125 10587.955078125 577.4185180664062 11386.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSV PEPMASS=497.39501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSV SCANS=4087 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-00di-9001100000-2f7669dd12b2b5f7fb4e MS2_EXPLAINED_INTENSITY=0.9141 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.26507568359375 59083.9375 54.08094024658203 17354.677734375 56.04948806762695 37069.54296875 57.069950103759766 79096.65625 58.065185546875 33690.30078125 59.940616607666016 17673.9921875 59.960601806640625 20552.7578125 65.1597900390625 18079.169921875 67.05420684814453 29739.21875 67.1550064086914 18682.60546875 67.95982360839844 17611.2265625 68.04963684082031 25706.462890625 68.37490844726562 20429.71875 70.02875518798828 43198.046875 70.06246185302734 19447.41796875 70.06280517578125 33607.30859375 70.06515502929688 8928621.0 70.06803894042969 40425.890625 71.06859588623047 50056.50390625 71.08557891845703 41865.50390625 74.06011199951172 37719.50390625 74.45878601074219 18503.2734375 76.62508392333984 20059.541015625 81.06997680664062 21997.6484375 82.12226104736328 22660.208984375 84.04444885253906 35053.77734375 84.08080291748047 44939.0234375 88.15797424316406 20646.470703125 95.01543426513672 19704.109375 95.08554077148438 28127.169921875 98.71237182617188 18267.080078125 102.05499267578125 29971.55859375 103.6405258178711 19647.375 106.6746826171875 24933.916015625 107.1428451538086 17658.70703125 116.03427124023438 99287.03125 116.07077026367188 22605.166015625 129.37840270996094 19560.80859375 135.52133178710938 22801.169921875 138.85386657714844 17665.775390625 144.8762969970703 16936.052734375 150.0479736328125 21563.513671875 164.09356689453125 22738.390625 169.58604431152344 20727.427734375 176.67523193359375 23215.142578125 184.96324157714844 19917.388671875 185.0921630859375 251571.328125 187.20480346679688 18732.0703125 191.12872314453125 22072.544921875 203.10276794433594 71179.546875 204.68324279785156 18112.236328125 205.9767303466797 19137.634765625 213.55677795410156 20700.98828125 223.57711791992188 20675.130859375 293.5743408203125 19927.5703125 300.6341857910156 21185.96875 364.3576354980469 792691.6875 392.3525390625 439053.8125 435.4730529785156 18220.01953125 461.14764404296875 25900.29296875 479.3621826171875 42959.4140625 479.3846740722656 1318560.125 486.58782958984375 23900.8984375 497.3949279785156 289901.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSW PEPMASS=497.394975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSW SCANS=3829 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-0002-5201900000-78f0aed650cbcf68bd73 MS2_EXPLAINED_INTENSITY=0.5013 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.265079498291016 15075.1865234375 55.054264068603516 44146.37890625 55.266265869140625 213223.625 56.04955291748047 537023.25 57.03355026245117 124857.6796875 57.069969177246094 255702.234375 57.6483268737793 12406.5341796875 58.06376647949219 14353.1845703125 58.06520462036133 549185.5 62.108612060546875 11895.3515625 67.0543441772461 87339.59375 67.4798355102539 13690.3408203125 68.04956817626953 23236.484375 69.06996154785156 63653.2265625 70.06521606445312 61704.51953125 71.08560943603516 107720.3828125 72.0444564819336 16887.005859375 72.06832122802734 17642.025390625 74.02368927001953 15991.2099609375 74.06011962890625 303315.75 75.0440902709961 49040.65234375 79.05420684814453 15854.5361328125 81.06995391845703 91318.6328125 82.06523132324219 78366.4140625 83.0855712890625 41863.453125 84.04447174072266 337592.125 84.08090209960938 77300.7578125 85.10128021240234 58936.71875 86.06009674072266 32172.345703125 87.9197006225586 12986.48046875 91.99591064453125 15241.494140625 93.96688842773438 13189.4892578125 94.06517028808594 12901.0458984375 95.08562469482422 82816.9921875 96.08084869384766 39912.0 96.85990142822266 12331.673828125 98.06021881103516 28858.845703125 100.07583618164062 183115.1875 102.05184936523438 16805.146484375 102.05508422851562 475651.40625 105.75931549072266 11748.9736328125 108.06731414794922 14490.2451171875 109.1012954711914 21946.98828125 111.0918960571289 15069.462890625 112.07592010498047 113351.6953125 114.09146118164062 15235.9287109375 116.66889190673828 11322.0234375 118.08649444580078 11123.1982421875 120.06570434570312 91268.8203125 122.4033203125 11688.7900390625 128.0709686279297 13639.28125 130.05006408691406 61054.49609375 130.08665466308594 13661.2705078125 139.08676147460938 27433.8359375 140.07090759277344 33143.40625 146.081298828125 332538.5625 153.48121643066406 14119.859375 157.0974884033203 27948.47265625 158.08139038085938 18095.146484375 160.8734588623047 11970.09765625 161.350341796875 14947.9765625 164.2584686279297 13166.138671875 185.09230041503906 207200.234375 186.94827270507812 11864.794921875 203.1029815673828 40311.30078125 231.2867889404297 12337.958984375 252.9469757080078 12538.419921875 303.88153076171875 12830.390625 322.3470458984375 41454.6328125 332.108642578125 14387.8828125 350.3421630859375 300158.28125 352.32122802734375 120007.640625 375.93280029296875 11857.08203125 396.3478088378906 165216.265625 402.7247009277344 12045.8154296875 435.35791015625 56584.37109375 451.3893737792969 68882.171875 479.38494873046875 287743.9375 482.3045349121094 15508.9052734375 497.3953552246094 5252062.0 498.3988342285156 99531.265625 512.6685180664062 14704.7255859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSX PEPMASS=511.410646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(33)31-23-20-21-25(31)28(34)30-27(24(2)32)29(35)36/h24-25,27,32H,3-23H2,1-2H3,(H,30,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=JGDNMFNUDVLJJV-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSX SCANS=4142 ADDUCT=[M+H]+ EXACTMASS=510.40327 FORMULA=C29H54N2O5 SPLASH=splash10-00di-9001200000-8b0b7f0e8a444f07aace MS2_EXPLAINED_INTENSITY=0.9315 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.822383880615234 235497.078125 56.04955291748047 87242.1171875 57.0699348449707 142878.328125 62.4708366394043 39454.0234375 63.25929260253906 36932.8671875 67.76204681396484 36251.17578125 68.04955291748047 100463.0546875 69.0573959350586 40543.921875 70.06285858154297 113682.65625 70.0651626586914 15449948.0 71.08562469482422 78900.8671875 72.15220642089844 40786.4375 72.5728759765625 37563.16796875 74.99390411376953 38011.5859375 75.41365814208984 34502.4453125 84.04441833496094 137262.5625 85.16358184814453 34790.8828125 86.09634399414062 52503.1640625 93.57042694091797 36190.54296875 95.08561706542969 97500.0 95.38754272460938 36941.6171875 116.07081604003906 269172.65625 123.57781982421875 37939.52734375 130.05010986328125 445128.75 132.367431640625 38411.2890625 134.04861450195312 34472.22265625 151.8487091064453 38763.390625 160.49612426757812 46840.30078125 165.36087036132812 38711.6171875 166.2938995361328 38077.87890625 199.10781860351562 415764.0625 217.11856079101562 126744.03125 219.11322021484375 43692.6171875 238.83917236328125 36760.24609375 248.45635986328125 41090.06640625 268.2988586425781 42345.44921875 292.9356994628906 42319.23828125 322.4082336425781 38622.12890625 364.357666015625 1181259.875 368.12335205078125 39771.96484375 392.3528137207031 823518.75 464.673828125 49993.9453125 493.4004211425781 4627381.5 511.37371826171875 350473.96875 511.392578125 70029.734375 511.4375 111801.2265625 541.9552612304688 39287.75390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSY PEPMASS=573.426188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)36-26-19-20-31(36)33(39)35-30(34(40)41)27-28-22-24-29(37)25-23-28/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=JKGYIEBSDNKUEN-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSY SCANS=4056 ADDUCT=[M+H]+ EXACTMASS=572.41892 FORMULA=C34H56N2O5 SPLASH=splash10-00di-9001000000-34f48fb8ee8c1965f9ea MS2_EXPLAINED_INTENSITY=0.9363 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.88801574707031 25170.111328125 62.81327438354492 25023.814453125 63.07231140136719 19815.833984375 68.04961395263672 73321.1015625 70.05030059814453 20883.900390625 70.06178283691406 24456.25390625 70.06230163574219 25136.9375 70.06283569335938 41857.3515625 70.06515502929688 10370362.0 70.06800842285156 53362.66015625 71.06849670410156 33868.38671875 71.08551788330078 26446.01171875 72.79834747314453 19391.65625 74.97368621826172 19813.873046875 84.0444564819336 520351.5 84.22897338867188 22722.0078125 85.7235336303711 20070.05078125 92.2561264038086 22099.064453125 93.7939224243164 21858.927734375 95.08556365966797 27850.57421875 102.0550765991211 376809.40625 102.50212097167969 21217.14453125 104.05305480957031 58792.65234375 105.06989288330078 36548.63671875 133.03195190429688 53720.47265625 136.0759735107422 38071.1875 144.36837768554688 22092.75390625 150.0584716796875 108751.1640625 182.940673828125 22183.76953125 190.51983642578125 24396.798828125 192.72898864746094 21636.623046875 202.384765625 22010.08984375 269.6002502441406 23201.27734375 279.1344299316406 143082.0625 329.6304626464844 21681.63671875 364.357666015625 1294507.75 392.35260009765625 926528.75 396.6167907714844 23653.294921875 424.342041015625 88644.734375 443.5313720703125 24389.037109375 460.58062744140625 23515.25 506.9771728515625 23749.328125 573.4273681640625 33737.9609375 599.2909545898438 22325.47265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWSZ PEPMASS=526.457947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Val (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h25-26,28H,4-24H2,1-3H3,(H,31,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=LXHYYZODOYNJGH-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWSZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWSZ SCANS=4223 ADDUCT=[M+NH3+H]+ EXACTMASS=508.42401 FORMULA=C30H56N2O4 SPLASH=splash10-00di-9003010000-b323609a0a1249bd4ad2 MS2_EXPLAINED_INTENSITY=0.8471 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 19601.6875 57.06991195678711 29853.009765625 57.40475845336914 8337.5390625 58.06515884399414 27540.509765625 58.48830032348633 17308.298828125 58.50624465942383 9389.1103515625 64.10443115234375 10378.1005859375 69.06996154785156 12290.4384765625 70.06294250488281 14388.86328125 70.06515502929688 2506431.0 71.06851959228516 14335.84375 71.08555603027344 30104.08984375 72.08081817626953 26236.990234375 77.37842559814453 8790.6767578125 81.09725952148438 9324.994140625 82.06514739990234 18229.01171875 83.41382598876953 9628.046875 84.04442596435547 81703.3984375 85.04779052734375 11154.4462890625 86.096435546875 19502.080078125 87.05537414550781 21932.931640625 89.05976104736328 21428.212890625 99.17591094970703 9572.9150390625 100.16535949707031 8465.2431640625 100.46083068847656 8741.3974609375 106.39251708984375 10030.611328125 108.60092163085938 11302.3671875 109.1903305053711 8751.24609375 114.6842041015625 9802.96484375 121.25707244873047 8705.3935546875 138.44822692871094 8892.3251953125 141.5591278076172 10111.416015625 187.10787963867188 61434.12890625 192.181396484375 9248.2314453125 209.38780212402344 8309.77734375 231.09791564941406 9947.13671875 233.79249572753906 9814.8134765625 258.9241638183594 10733.66796875 280.4438781738281 8644.8671875 291.2242126464844 8656.771484375 300.07232666015625 10160.5771484375 317.9355163574219 9388.5615234375 351.3456726074219 13300.697265625 363.071533203125 9994.46875 364.357666015625 424899.03125 364.372314453125 17758.05078125 392.3525390625 638444.375 393.0323486328125 9726.154296875 463.3897399902344 26119.24609375 481.40032958984375 163863.484375 526.3687133789062 18975.369140625 526.393310546875 383039.78125 526.43115234375 19611.974609375 527.388916015625 24781.009765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT0 PEPMASS=501.390045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT0 SCANS=3667 ADDUCT=[M+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-0udi-4901100000-c6e199f2829c8371d632 MS2_EXPLAINED_INTENSITY=0.4223 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.708953857421875 69492.4609375 54.86528778076172 37312.68359375 55.05423355102539 86090.15625 56.04952621459961 2107519.0 56.541194915771484 36877.6796875 57.05289840698242 164619.28125 57.06991958618164 551977.3125 58.073265075683594 43083.79296875 59.371910095214844 39628.38671875 60.044456481933594 297353.8125 61.010704040527344 1320116.0 65.5128402709961 36161.3203125 67.05432891845703 221661.65625 68.04945373535156 50153.5625 69.0699462890625 99574.2421875 71.0855941772461 351754.3125 72.0889663696289 71406.9921875 72.91313171386719 35960.546875 74.0237045288086 95576.609375 74.0600814819336 295213.3125 77.04625701904297 33400.890625 80.2114486694336 36626.25 81.06989288330078 263847.0 83.08551025390625 89285.4375 84.04440307617188 127688.3828125 85.02848052978516 65042.16015625 85.10124969482422 190280.78125 86.15704345703125 33635.41015625 86.28276824951172 34076.86328125 86.63045501708984 32028.712890625 87.02633666992188 245276.5 95.0855941772461 389911.1875 97.10126495361328 85540.1640625 98.06023406982422 60010.890625 98.64617919921875 33651.71875 102.05504608154297 593245.1875 104.05294799804688 3733976.75 105.05229187011719 94379.25 105.05624389648438 418748.375 109.10128021240234 90638.21875 110.10454559326172 36505.43359375 111.3407211303711 34788.01171875 113.07107543945312 407512.3125 120.06568145751953 85129.546875 127.2666244506836 41175.6875 133.0319061279297 2022738.375 134.0321044921875 44313.07421875 134.0352020263672 252296.9375 150.0584259033203 6412496.0 151.05809020996094 66518.9453125 151.06173706054688 757388.9375 159.07650756835938 161521.0 161.0744171142578 113007.75 161.28213500976562 35063.92578125 171.0764617919922 170683.921875 174.6457061767578 35427.83203125 207.0799560546875 197865.921875 223.91177368164062 33988.59375 295.2998352050781 158085.171875 308.3323669433594 46946.0859375 321.33526611328125 42977.05078125 321.6016845703125 36501.45703125 324.3265075683594 128489.734375 326.0015563964844 34197.359375 327.3804931640625 40837.1328125 336.3267517089844 193204.296875 351.3448486328125 208348.125 352.3216247558594 286348.53125 382.3320617675781 62573.140625 394.1872253417969 42852.59765625 396.3474426269531 289042.1875 397.3509216308594 925298.8125 399.3488464355469 97154.3515625 426.3412780761719 41545.03515625 427.3439636230469 161412.765625 444.3510437011719 179529.296875 445.3540954589844 1032918.4375 449.2960510253906 35613.48828125 451.5874328613281 38365.55078125 465.3697509765625 169026.90625 483.3796081542969 1414919.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT1 PEPMASS=501.390106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT1 SCANS=3839 ADDUCT=[M+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-00di-9402100000-4e501d536d2dc9652ad8 MS2_EXPLAINED_INTENSITY=0.8541 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054237365722656 4133.123046875 56.04954528808594 115792.453125 57.03361511230469 14629.5322265625 57.05288314819336 4244.7958984375 57.06997299194336 32967.4375 59.825828552246094 3683.487548828125 60.04447937011719 81395.453125 61.01074981689453 29032.365234375 61.12860870361328 4055.875732421875 67.05427551269531 11012.2216796875 67.49790954589844 3966.23046875 69.06996154785156 12644.8837890625 70.02881622314453 23032.677734375 71.08560180664062 26763.69921875 74.06010437011719 621016.625 75.58193969726562 4724.2421875 76.7862777709961 3666.977783203125 79.483642578125 3704.456787109375 81.0699462890625 11761.43359375 83.08555603027344 4856.72900390625 84.04447937011719 14672.326171875 85.10126495361328 5303.7421875 88.03937530517578 52231.4765625 89.04279327392578 6779.875 90.04364776611328 5315.52099609375 95.0855941772461 20082.4765625 97.10138702392578 5229.1865234375 98.06021881103516 5837.6962890625 100.8864517211914 4184.54345703125 101.96696472167969 3758.7470703125 102.05511474609375 25161.6875 104.05297088623047 59968.55859375 105.05626678466797 5843.14501953125 106.05003356933594 52107.58203125 109.1012191772461 5774.77783203125 109.8777084350586 4693.39306640625 113.07097625732422 8999.490234375 116.03431701660156 16086.6640625 120.06571197509766 24789.142578125 125.07111358642578 24185.220703125 127.2027359008789 3928.965087890625 133.03201293945312 35507.71875 134.03543090820312 4558.57861328125 145.06094360351562 4947.77783203125 150.0585174560547 96493.1171875 151.0618438720703 9610.6064453125 171.07662963867188 138116.84375 179.93968200683594 4257.14013671875 189.087158203125 6149.1884765625 194.18768310546875 3919.01416015625 201.1292266845703 3616.540283203125 205.4740753173828 3762.091064453125 207.07997131347656 9469.7587890625 207.0978240966797 9565.7353515625 213.3671875 4038.51123046875 220.23388671875 3740.559814453125 243.4917449951172 3964.4873046875 257.0954284667969 4467.91845703125 264.17333984375 4019.509033203125 282.3099365234375 4425.056640625 303.3856201171875 4008.75146484375 304.2583923339844 4194.38623046875 328.36810302734375 4179.85009765625 336.32672119140625 4969.5859375 350.3431701660156 7233.10107421875 352.32159423828125 7554.51953125 368.3526916503906 116250.0703125 378.3370666503906 8279.48046875 382.3323669433594 10601.4443359375 396.34759521484375 113014.0078125 397.3514709472656 17674.986328125 445.35467529296875 10683.2978515625 465.3690490722656 130372.890625 475.91473388671875 4646.869140625 483.3798522949219 59925.61328125 489.1645812988281 3953.994384765625 489.4043884277344 3894.1279296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT2 PEPMASS=483.379407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT2 SCANS=3717 ADDUCT=[M-H2O+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-001i-5101900000-31b74093f65977b4f845 MS2_EXPLAINED_INTENSITY=0.4714 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.7077751159668 5762.103515625 53.330780029296875 5676.99853515625 53.708946228027344 125122.3203125 55.054283142089844 30245.859375 55.80019760131836 5482.931640625 56.049556732177734 210849.375 57.0335578918457 73190.71875 57.06995391845703 173536.28125 58.06520080566406 417279.875 59.04921340942383 9305.70703125 60.04446029663086 187258.359375 62.16215515136719 6271.73974609375 62.57107162475586 5645.18359375 65.67127227783203 4897.75830078125 65.96199798583984 4806.9423828125 67.05428314208984 41944.76171875 68.04955291748047 17911.71484375 68.74778747558594 6026.9892578125 69.03353118896484 6016.5302734375 69.06993103027344 41339.578125 70.02881622314453 24507.51171875 70.065185546875 55925.11328125 71.08560180664062 86439.203125 72.04447174072266 6277.98974609375 72.0682373046875 12873.560546875 72.080810546875 6553.05224609375 72.63622283935547 5274.515625 74.0600814819336 46992.4921875 75.04413604736328 37998.51171875 79.05433654785156 7616.0166015625 81.06991577148438 56454.16796875 82.06520080566406 18292.71875 83.0855941772461 29926.2421875 84.04280090332031 6011.88916015625 84.04444122314453 156125.78125 84.08085632324219 12742.587890625 85.10118103027344 35248.5390625 86.02368927001953 10841.978515625 86.06010437011719 103235.203125 88.03939056396484 145194.0625 88.0411376953125 7794.26513671875 89.05980682373047 6538.82861328125 91.43006896972656 5087.92333984375 92.12046813964844 4851.53369140625 95.08560943603516 60686.14453125 96.04457092285156 7772.4794921875 96.08086395263672 6848.07177734375 97.05229187011719 8675.0693359375 97.07608795166016 20423.01171875 97.10120391845703 19052.0234375 98.06017303466797 61845.34765625 98.09649658203125 12450.8408203125 100.07582092285156 11007.875 102.05509948730469 22710.814453125 102.8520736694336 6567.87744140625 104.0706787109375 6710.48095703125 106.04996490478516 41565.5625 106.9151611328125 5947.8359375 109.10130310058594 19594.7109375 110.06007385253906 6252.26416015625 112.0758285522461 37806.2109375 115.08673095703125 5251.39599609375 116.03450012207031 26323.42578125 125.07117462158203 25614.857421875 126.05506896972656 12365.3369140625 132.06568908691406 185902.796875 133.06100463867188 8196.0166015625 143.08155822753906 13761.0517578125 144.0656280517578 29959.6328125 146.9994354248047 5769.42578125 148.35658264160156 4845.97607421875 148.7306671142578 4985.6474609375 154.00534057617188 5419.21728515625 165.30581665039062 4732.3037109375 166.29147338867188 5286.8984375 171.07656860351562 108531.9453125 173.64039611816406 5622.27099609375 189.08721923828125 56966.71875 205.166748046875 5479.55078125 212.92959594726562 5146.033203125 217.05099487304688 5068.8193359375 217.11326599121094 5247.01806640625 307.3600158691406 5939.7470703125 308.3314514160156 9237.015625 322.34698486328125 30362.451171875 334.31024169921875 13933.34375 334.54962158203125 6218.91162109375 336.3263854980469 23729.83203125 350.3420104980469 172611.078125 352.3213195800781 154849.25 378.33758544921875 6842.3134765625 382.3310546875 13992.171875 396.3475341796875 37448.80078125 421.34332275390625 10186.884765625 437.3735656738281 36734.23046875 439.3560485839844 5260.88671875 465.36944580078125 68072.5 483.3327941894531 25148.138671875 483.341796875 10946.24609375 483.3795471191406 3500042.75 483.4176330566406 11747.2978515625 483.426025390625 28119.005859375 484.38336181640625 59657.5546875 491.43011474609375 6281.103515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT3 PEPMASS=499.410614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)29-24(22-31)27(33)30-26(23(2)3)28(34)35/h23-24,26,31H,4-22H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t24-,26-/m0/s1 INCHIAUX=HSGORFCQJMFLLW-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT3 SCANS=4217 ADDUCT=[M+H]+ EXACTMASS=498.40327 FORMULA=C28H54N2O5 SPLASH=splash10-0229-9201000000-226b52ee3e1bc27dc23d MS2_EXPLAINED_INTENSITY=0.9402 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.48906707763672 8410.2314453125 53.9051399230957 6048.2431640625 55.05427169799805 118089.3046875 56.049583435058594 7885.86572265625 57.05735778808594 14497.498046875 57.0699577331543 23626.638671875 57.455875396728516 6018.7099609375 57.50397491455078 5607.63037109375 59.19076919555664 5771.9384765625 60.04446029663086 925569.3125 62.656394958496094 5703.0419921875 66.03189086914062 5849.3486328125 67.05430603027344 14452.70703125 69.06993865966797 16411.5625 69.77261352539062 5829.03857421875 70.02883911132812 8457.140625 70.0651626586914 16425.080078125 71.08564758300781 36161.26953125 72.08081817626953 1447501.5 72.08319091796875 9811.4501953125 76.02162170410156 15629.9990234375 81.0699462890625 17851.419921875 82.1500473022461 7537.6474609375 83.08554077148438 5878.87939453125 84.08074188232422 18165.158203125 85.10113525390625 12928.4794921875 87.05535888671875 9338.091796875 92.83856964111328 5948.98779296875 93.2157974243164 5901.146484375 95.08557891845703 27370.9296875 95.09779357910156 7428.9873046875 95.162353515625 5355.0205078125 95.820556640625 5201.7333984375 95.97242736816406 5199.07763671875 96.08091735839844 15106.7646484375 97.02484893798828 5427.43115234375 97.10132598876953 6513.47412109375 97.89955139160156 5790.05419921875 98.06006622314453 6982.6591796875 101.4317855834961 6718.666015625 104.22560119628906 5695.7255859375 105.0699691772461 56829.42578125 106.05001068115234 11152.4052734375 106.3893814086914 7976.2392578125 109.10143280029297 10968.603515625 113.10739135742188 20347.25 114.0914535522461 16917.615234375 118.08642578125 466166.59375 124.07585144042969 9992.025390625 125.1218032836914 6389.8779296875 127.54205322265625 6270.7705078125 141.09193420410156 5864.255859375 141.10231018066406 17733.708984375 147.12771606445312 5324.18212890625 148.06039428710938 6349.892578125 159.11288452148438 51221.859375 164.77378845214844 5739.98974609375 169.09698486328125 7422.78955078125 187.10775756835938 26597.1484375 188.07046508789062 5740.21533203125 190.01075744628906 5783.5263671875 203.2191925048828 6550.453125 205.09725952148438 7915.34716796875 205.1182861328125 49501.03515625 208.1138458251953 6433.908203125 331.19329833984375 6292.0673828125 336.326171875 22027.59765625 352.32086181640625 13437.748046875 354.3366394042969 40879.4609375 357.4784851074219 6461.9208984375 366.3736572265625 67285.7109375 381.21002197265625 6175.2958984375 382.3167724609375 11534.1787109375 382.3319091796875 211132.109375 394.3679504394531 65158.12890625 440.6579284667969 5837.16357421875 481.37896728515625 7668.2197265625 481.4003601074219 157185.28125 482.4029846191406 6794.01123046875 499.3569641113281 34959.1796875 499.40142822265625 23155.4609375 499.4244689941406 8044.49462890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT4 PEPMASS=515.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Thr-Thr (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C28H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(33)29-25(22(2)31)27(34)30-26(23(3)32)28(35)36/h22-23,25-26,31-32H,4-21H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)/t22-,23-,25+,26+/m1/s1 INCHIAUX=IUHWHYXNNZIROG-OSNGURLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT4 SCANS=3918 ADDUCT=[M+H]+ EXACTMASS=514.39819 FORMULA=C28H54N2O6 SPLASH=splash10-00di-9402100000-2f432da61f3f42bb0afa MS2_EXPLAINED_INTENSITY=0.9324 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05425262451172 10903.001953125 56.04953384399414 400364.84375 57.033546447753906 27702.552734375 57.06990432739258 53931.26171875 58.06513595581055 13889.91796875 58.72515869140625 10813.189453125 61.01078414916992 14698.2119140625 63.99954605102539 10566.0849609375 64.0084228515625 9912.5927734375 67.05425262451172 20636.865234375 68.11683654785156 10041.873046875 69.06993103027344 23226.4609375 70.59334564208984 8892.9580078125 71.08561706542969 78315.9921875 71.31085205078125 10611.111328125 71.33513641357422 10043.5458984375 74.06008911132812 2087907.25 74.58819580078125 9287.47265625 75.04403686523438 18447.03515625 81.0699234008789 41566.76171875 84.0444564819336 114515.328125 85.04785919189453 19848.931640625 85.1012191772461 21679.85546875 86.70527648925781 9447.052734375 93.16822052001953 12031.330078125 95.08561706542969 42696.02734375 100.67935943603516 10137.77734375 102.05506896972656 206813.1875 103.05828857421875 11986.2626953125 103.70115661621094 10881.9814453125 104.0530776977539 27193.83984375 112.07594299316406 20957.830078125 113.46066284179688 10054.5234375 114.44943237304688 10967.4091796875 120.06568145751953 494763.3125 125.80230712890625 9206.3701171875 129.11439514160156 9845.2470703125 130.05007934570312 41312.78515625 130.08644104003906 16623.2890625 131.62841796875 10151.919921875 133.03207397460938 20885.884765625 133.1037139892578 10328.8330078125 135.7225341796875 9477.2861328125 139.0867462158203 59134.1484375 150.05844116210938 70909.78125 153.7696533203125 9184.2998046875 159.07652282714844 9983.138671875 164.49998474121094 11221.8173828125 179.57688903808594 10793.8779296875 185.0922393798828 488572.90625 193.99790954589844 11108.5263671875 203.10264587402344 14195.1171875 221.1134796142578 20121.525390625 243.26153564453125 10039.390625 277.10845947265625 11512.615234375 281.246337890625 9719.9306640625 306.6020202636719 11260.4111328125 323.07965087890625 10277.0947265625 350.34210205078125 17992.515625 352.3210754394531 24176.48046875 366.33709716796875 13579.7392578125 368.35260009765625 453714.0 378.337158203125 27361.517578125 396.3475341796875 405660.875 461.3742370605469 22784.67578125 479.3847351074219 538467.125 497.3946228027344 65332.546875 515.3800048828125 30410.857421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT5 PEPMASS=577.421265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT5 SCANS=3932 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-00di-7902000000-673282b0fbb38f4f648c MS2_EXPLAINED_INTENSITY=0.9637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.22676849365234 12368.3408203125 67.05424499511719 28068.53515625 71.08557891845703 55801.91015625 71.6391830444336 12996.021484375 74.06007385253906 2996874.75 74.0624771118164 20489.671875 74.06282043457031 16479.0546875 74.07630920410156 12353.619140625 75.04408264160156 23924.162109375 75.0633773803711 19277.759765625 76.22303771972656 11314.62109375 81.06989288330078 56860.2421875 84.04442596435547 31740.88671875 85.10124206542969 23097.62109375 91.05429077148438 299930.625 95.0491714477539 85905.984375 95.08567810058594 65458.0234375 97.10124206542969 18268.380859375 107.04936218261719 30851.84375 109.40767669677734 12375.3193359375 118.06515502929688 17414.216796875 119.04930114746094 307264.46875 121.06483459472656 26027.451171875 123.0442123413086 432324.65625 135.06777954101562 18877.005859375 136.07583618164062 1236243.0 138.2849884033203 12714.681640625 141.64132690429688 11635.734375 147.0441131591797 140741.28125 162.0550537109375 30414.52734375 162.67941284179688 12835.6044921875 164.06146240234375 11323.306640625 165.05471801757812 538284.0625 169.1472625732422 11917.0302734375 174.0913848876953 27738.90625 174.64971923828125 12377.8623046875 182.08128356933594 1479159.0 183.36753845214844 14362.865234375 210.15089416503906 15217.0595703125 212.52682495117188 13994.0185546875 224.61846923828125 11785.0537109375 227.38528442382812 16894.125 237.1237335205078 18974.85546875 237.3619384765625 12958.7919921875 238.06655883789062 11720.880859375 265.11834716796875 24208.341796875 283.1289978027344 70217.640625 325.96258544921875 12457.5205078125 350.3418273925781 21232.59375 352.3214111328125 28438.978515625 368.3525390625 695724.8125 378.3370056152344 35017.203125 396.3475036621094 535154.5625 468.7465515136719 15270.275390625 489.2803649902344 13925.7412109375 528.4027709960938 13474.03515625 559.41064453125 160448.921875 577.3802490234375 83486.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT6 PEPMASS=577.421294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT6 SCANS=3803 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-000i-2900010000-2966e9545d5d7524c2f9 MS2_EXPLAINED_INTENSITY=0.9597 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.27098083496094 14727.5908203125 62.15691375732422 49806.625 65.03857421875 14314.4208984375 67.05433654785156 23482.42578125 67.4982681274414 16474.19140625 69.68623352050781 13970.236328125 70.18617248535156 17073.333984375 71.08551788330078 52148.8828125 71.70110321044922 15534.4326171875 73.0284423828125 20344.908203125 74.06009674072266 276091.1875 76.50972747802734 14530.19921875 77.7525634765625 14763.45703125 81.06990051269531 33911.3828125 82.65935516357422 13917.3349609375 84.0444564819336 70624.8359375 87.27696228027344 17139.431640625 89.05973815917969 42244.39453125 89.21852111816406 18512.408203125 91.05430603027344 1871967.0 91.05592346191406 15303.900390625 91.07733917236328 17716.0234375 91.7506332397461 16856.466796875 95.08554077148438 16861.45703125 95.91569519042969 16763.783203125 102.05509185791016 158574.5625 107.04933166503906 86063.8984375 109.0650405883789 36333.3984375 114.43498992919922 14523.6435546875 118.06535339355469 105627.8125 119.04932403564453 1209823.25 120.06570434570312 369323.40625 121.97843933105469 14418.4765625 125.0412826538086 16659.546875 130.05003356933594 132577.53125 133.0861358642578 20517.69140625 134.0724639892578 15109.1376953125 136.06907653808594 21291.578125 136.070068359375 28291.3671875 136.07582092285156 6964432.0 136.08287048339844 27655.267578125 136.7864990234375 16023.640625 137.07913208007812 59262.53125 174.06097412109375 18190.525390625 178.27008056640625 14263.6826171875 182.5601348876953 16524.17578125 202.08624267578125 25053.435546875 219.90040588378906 18318.751953125 248.09165954589844 18472.50390625 265.1186218261719 237441.375 274.1235046386719 15222.0654296875 283.1293640136719 40672.2734375 378.0621337890625 14923.1318359375 430.368408203125 654013.6875 458.36346435546875 263739.21875 465.26702880859375 19389.41796875 474.5560302734375 14701.798828125 487.04803466796875 15559.5771484375 559.3699340820312 22502.763671875 559.410888671875 1105747.375 560.4146118164062 32296.96484375 578.4618530273438 17824.224609375 606.5831909179688 15636.685546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT7 PEPMASS=559.410522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT7 SCANS=3864 ADDUCT=[M-H2O+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-0a4i-2610090000-c384da75aa61794af19c MS2_EXPLAINED_INTENSITY=0.5271 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.156898498535156 103021.1640625 65.25045013427734 5861.83154296875 67.05429077148438 31887.20703125 68.04957580566406 8138.3583984375 69.06993103027344 29868.2265625 70.0651626586914 92039.4921875 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ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Ile (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)39-33(36(42)40-35(37(43)44)29(3)5-2)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,41)(H,40,42)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=AMIUNROCNCFTCD-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT8 SCANS=4668 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-0900200000-d1bcd8bf684aa57a14e4 MS2_EXPLAINED_INTENSITY=0.9797 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 15002.3486328125 68.43446350097656 9227.3408203125 69.0699462890625 15952.6337890625 69.2182846069336 11269.5107421875 70.64356994628906 9528.6435546875 71.08562469482422 27614.154296875 72.08084869384766 38946.4609375 73.31497955322266 11115.20703125 73.66377258300781 10021.4892578125 75.19635009765625 9293.8681640625 75.50841522216797 9226.91796875 76.52635955810547 8608.080078125 76.82701873779297 9880.96875 81.0699462890625 22762.84375 85.10128021240234 27268.0078125 86.09648895263672 327779.625 89.05975341796875 13349.193359375 95.0855941772461 32589.029296875 105.06999206542969 17410.04296875 106.021240234375 8723.5869140625 114.75313568115234 9381.306640625 115.05435180664062 142556.109375 116.19377136230469 9627.8828125 117.05745697021484 123449.0703125 118.0652847290039 131905.484375 119.14478302001953 10014.8408203125 130.06529235839844 711717.5 130.08651733398438 10897.2587890625 130.4970703125 8858.9638671875 131.07318115234375 14948.8251953125 132.08094787597656 1295499.375 132.10205078125 59153.88671875 133.1093292236328 9451.7275390625 142.06524658203125 310167.625 143.0731658935547 35872.46484375 144.0809326171875 153457.890625 146.0601348876953 189486.875 151.08395385742188 11252.4833984375 158.08399963378906 35293.140625 159.0782928466797 11081.96875 159.09178161621094 3719896.0 160.07583618164062 171805.703125 160.09527587890625 30802.23046875 163.8784637451172 11976.0966796875 169.07620239257812 206400.046875 170.06019592285156 329882.78125 178.90689086914062 11268.658203125 183.091796875 18409.06640625 186.12765502929688 10398.6875 187.0867919921875 445437.625 187.09230041503906 11928.1650390625 188.06532287597656 11543.5400390625 188.07080078125 312656.25 202.08653259277344 31876.6796875 205.0973663330078 77894.890625 215.15481567382812 17167.90625 218.71365356445312 10938.8486328125 227.38528442382812 12440.96875 243.1494598388672 10769.7451171875 255.15000915527344 11351.861328125 287.8398742675781 10950.5224609375 301.155517578125 22190.583984375 318.1812438964844 30311.59765625 352.3213195800781 38331.60546875 408.38385009765625 10993.1201171875 435.37347412109375 59227.125 453.3843078613281 1381767.5 454.3880615234375 38415.72265625 457.0885925292969 12132.2900390625 463.36859130859375 46622.3203125 481.37921142578125 909633.875 481.4019775390625 19568.099609375 482.3838806152344 14944.130859375 491.6553039550781 10076.40234375 509.44744873046875 39596.21484375 514.8213500976562 11435.662109375 531.2217407226562 9809.7978515625 537.4419555664062 44361.30078125 574.7926025390625 9940.6962890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWT9 PEPMASS=662.452575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C40H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-38(45)42-36(29-32-30-41-35-22-20-19-21-34(32)35)39(46)43-37(40(47)48)28-31-24-26-33(44)27-25-31/h19-22,24-27,30,36-37,41,44H,2-18,23,28-29H2,1H3,(H,42,45)(H,43,46)(H,47,48)/t36-,37-/m0/s1 INCHIAUX=MJBLLEZGYFLEPM-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWT9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWT9 SCANS=4124 ADDUCT=[M+H]+ EXACTMASS=661.44547 FORMULA=C40H59N3O5 SPLASH=splash10-0a5i-0920100000-285de0327e574d61281e MS2_EXPLAINED_INTENSITY=0.9719 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.06521606445312 7123.19287109375 71.0855941772461 12681.1552734375 73.77774810791016 4827.36962890625 81.06988525390625 9287.9130859375 84.08086395263672 31694.3125 85.0396499633789 6569.1533203125 85.10120391845703 6324.02392578125 87.13533020019531 4611.796875 91.0542984008789 120166.4609375 95.08560180664062 13452.78125 99.77474212646484 4564.19580078125 101.74120330810547 5376.62060546875 103.0542984008789 6078.47509765625 105.06995391845703 6954.16650390625 107.04930114746094 148716.796875 109.28526306152344 4442.40087890625 110.07142639160156 12038.3623046875 115.05440521240234 45277.0859375 117.0573959350586 35443.07421875 118.06529998779297 111285.7109375 118.50552368164062 4890.6416015625 119.0492935180664 79969.390625 123.04409790039062 17227.7109375 129.02886962890625 4634.26318359375 129.10235595703125 16056.55078125 130.06529235839844 365713.34375 131.04933166503906 7453.01025390625 132.0809326171875 318674.6875 136.07583618164062 308014.15625 142.06521606445312 67082.6328125 143.06890869140625 6065.64306640625 143.07315063476562 20102.712890625 144.08090209960938 81020.828125 145.0650177001953 7103.20751953125 146.0601806640625 265900.78125 154.06552124023438 13000.1826171875 157.5802459716797 4753.80615234375 158.06015014648438 13465.8515625 158.08383178710938 11080.1416015625 159.091796875 814720.5 160.0758056640625 43385.8046875 160.09527587890625 8923.5302734375 163.09877014160156 5041.4052734375 165.0547332763672 16067.8369140625 169.0760498046875 45728.2265625 170.0601806640625 82138.921875 175.9715118408203 4783.6357421875 181.33746337890625 4720.1279296875 182.081298828125 16873.21484375 187.08677673339844 79352.7421875 188.06521606445312 11210.32421875 188.0707550048828 407869.8125 188.0763702392578 11087.2705078125 204.0812225341797 7003.3779296875 205.0973358154297 234253.796875 205.10374450683594 6960.60400390625 206.09649658203125 17372.63671875 207.88970947265625 5112.68115234375 209.96214294433594 5011.0634765625 216.08074951171875 7523.9072265625 216.1135711669922 5195.091796875 217.0972900390625 4916.328125 218.0967254638672 6103.76953125 221.08358764648438 5889.373046875 222.09153747558594 149136.359375 227.38775634765625 5133.8427734375 232.3722381591797 5160.72119140625 233.08387756347656 12789.0673828125 234.09165954589844 52662.45703125 236.10720825195312 89407.7109375 248.1069793701172 50226.01953125 257.32659912109375 4920.9736328125 262.1190185546875 11368.8896484375 265.13397216796875 30527.427734375 276.1641845703125 5942.93505859375 276.6882629394531 5165.3125 294.1127014160156 185058.859375 311.1393127441406 188758.375 322.15545654296875 13042.7431640625 322.5052795410156 4989.7060546875 326.8885803222656 5238.89892578125 352.3215637207031 11353.9443359375 366.72186279296875 5943.95068359375 368.161376953125 13848.9697265625 378.36004638671875 4588.27783203125 409.9422607421875 4866.09716796875 430.36810302734375 30582.025390625 432.1463623046875 5890.23779296875 435.3744201660156 8860.40234375 451.39117431640625 5753.7880859375 453.3685302734375 3221.107421875 453.3842468261719 225716.796875 458.3624267578125 13103.8271484375 463.3687744140625 6239.03564453125 470.8518371582031 4783.4443359375 481.37933349609375 133723.734375 482.0238037109375 5510.8759765625 482.383544921875 5535.35595703125 484.48468017578125 5039.49169921875 486.2103576660156 5259.8818359375 549.8056030273438 6227.84912109375 556.4122924804688 7925.1572265625 559.4267578125 21191.41796875 572.3758544921875 12790.8359375 598.7537841796875 5007.38623046875 644.4639282226562 17060.990234375 662.528564453125 9983.3076171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTA PEPMASS=598.457886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H59N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h21-24,27-28,32,34,37H,4-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=NKOZJWIWZIPWJX-TWJUONSBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTA SCANS=4513 ADDUCT=[M+H]+ EXACTMASS=597.45056 FORMULA=C36H59N3O4 SPLASH=splash10-0a59-1900200000-f919dc8549b7321d796c MS2_EXPLAINED_INTENSITY=0.9646 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.38751220703125 4644.29150390625 63.813045501708984 3790.807373046875 67.05429077148438 11973.2998046875 67.63859558105469 4460.109375 68.05046081542969 4652.041015625 69.06991577148438 9255.2275390625 69.3541488647461 4972.71728515625 70.06517791748047 110052.484375 71.06847381591797 5902.0595703125 71.08554077148438 19981.234375 72.080810546875 133692.5625 75.39159393310547 4177.2265625 81.0698471069336 16968.265625 81.72274017333984 4758.92919921875 83.06038665771484 15498.173828125 84.08075714111328 11828.6953125 85.10116577148438 8239.8125 91.05424499511719 6845.33935546875 93.044677734375 11378.9453125 95.06043243408203 5722.70263671875 95.08551788330078 18041.98828125 97.10115051269531 5263.59521484375 98.06005096435547 9789.0 103.0543212890625 6615.1123046875 105.06997680664062 6240.16455078125 107.04906463623047 5639.8857421875 109.10108947753906 7207.91796875 109.12261199951172 4350.7568359375 110.0713882446289 108505.140625 111.07469177246094 17267.0 112.08718872070312 7062.21240234375 115.05435943603516 48524.9921875 116.00337219238281 4410.5146484375 116.07067108154297 6416.68115234375 117.05743408203125 48532.52734375 118.06526947021484 52773.890625 118.08638000488281 20045.236328125 120.08091735839844 12625.76171875 121.08453369140625 5666.07177734375 130.0652618408203 289861.1875 132.08090209960938 560537.625 132.56979370117188 3822.47119140625 140.04957580566406 4191.68408203125 142.0652313232422 131003.703125 143.072998046875 15207.779296875 144.08087158203125 63677.20703125 146.06007385253906 55303.9140625 153.5515899658203 4953.9833984375 156.07687377929688 25266.279296875 158.0603790283203 6108.45263671875 158.0838623046875 17453.0234375 159.0917205810547 1653043.0 159.09889221191406 6473.84521484375 159.1000518798828 6622.845703125 160.07582092285156 70390.453125 160.09530639648438 9189.0546875 160.91403198242188 4925.7626953125 161.34307861328125 4249.3974609375 169.0761260986328 97277.8515625 170.06015014648438 143994.515625 182.0841064453125 7193.1982421875 183.0917205810547 8453.16015625 187.08670043945312 203950.078125 188.0707244873047 104115.421875 200.5643768310547 4152.79736328125 205.0970916748047 8346.908203125 229.37510681152344 4424.1123046875 258.16046142578125 5845.35107421875 263.98284912109375 4198.28857421875 287.1391906738281 8642.2119140625 304.1658630371094 11503.5107421875 304.35211181640625 4338.8076171875 352.32122802734375 16670.376953125 365.361572265625 6510.04736328125 405.3672790527344 5397.6552734375 432.3581237792969 5597.26513671875 433.36175537109375 12183.7197265625 435.3739013671875 29069.404296875 441.7879943847656 4559.87255859375 445.9695739746094 4450.42236328125 453.3623962402344 9256.0361328125 453.3840637207031 538127.5 454.3873596191406 10704.28125 463.3677673339844 24377.51953125 473.91827392578125 4614.56787109375 481.3791198730469 312649.0625 481.40216064453125 6601.2548828125 551.6298217773438 4831.2158203125 598.4554443359375 54535.4375 598.5096435546875 13958.986328125 626.9171142578125 5005.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTB PEPMASS=639.437012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Tyr-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)39-34(28-30-20-24-32(41)25-21-30)37(44)40-35(38(45)46)29-31-22-26-33(42)27-23-31/h20-27,34-35,41-42H,2-19,28-29H2,1H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35-/m0/s1 INCHIAUX=MARKUZBMHNEOTN-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTB SCANS=3799 ADDUCT=[M+H]+ EXACTMASS=638.42949 FORMULA=C38H58N2O6 SPLASH=splash10-000i-2900000000-edb44bc19857e8272fb6 MS2_EXPLAINED_INTENSITY=0.9603 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.33843231201172 13621.01171875 69.06993103027344 13007.69921875 69.67285919189453 11510.76171875 71.08561706542969 21032.892578125 74.79220581054688 12066.3056640625 77.49229431152344 11654.4794921875 81.06986999511719 15866.287109375 83.08556365966797 12870.2265625 84.08087158203125 22333.208984375 85.10113525390625 14913.2861328125 91.05430603027344 2137811.75 92.05769348144531 26649.578125 94.06529235839844 14740.515625 94.6582260131836 12598.623046875 95.04926300048828 80771.515625 95.085693359375 12712.095703125 105.06991577148438 33697.37890625 107.04931640625 85893.2578125 108.08090209960938 29879.498046875 108.22775268554688 12078.458984375 109.06497192382812 45445.68359375 110.07136535644531 75761.8046875 111.0748062133789 18402.921875 117.05742645263672 18582.708984375 118.06535339355469 123568.546875 119.04933166503906 1371048.125 120.34440612792969 10933.609375 123.04425811767578 261258.875 128.11672973632812 12615.701171875 129.10250854492188 13543.740234375 136.03399658203125 11187.0029296875 136.06692504882812 19049.3828125 136.0686798095703 20144.1015625 136.07574462890625 7156495.0 136.0816192626953 24126.306640625 136.08242797851562 26960.28125 136.0841827392578 15098.9248046875 137.07931518554688 59288.71484375 140.19122314453125 12789.5205078125 147.04420471191406 66151.796875 159.74220275878906 11185.1376953125 161.09414672851562 10268.13671875 165.05477905273438 250518.203125 174.38597106933594 10576.09765625 182.08135986328125 655762.875 227.3859100341797 12805.9453125 238.29417419433594 11765.533203125 298.62261962890625 11881.98046875 322.81005859375 11446.916015625 345.1444396972656 45106.15625 413.6093444824219 12997.71875 430.36834716796875 656862.1875 431.3697509765625 12724.19921875 433.36114501953125 22067.75 458.3438720703125 14187.66796875 458.3631286621094 241908.4375 514.7999267578125 12360.5556640625 525.618896484375 17005.876953125 631.5928955078125 11041.23828125 639.408935546875 15132.0419921875 639.4619750976562 15601.640625 639.54345703125 18046.35546875 667.0772705078125 11127.6025390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTC PEPMASS=575.442017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTC SCANS=4222 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-000i-2900100000-fabd3a24d537ce728654 MS2_EXPLAINED_INTENSITY=0.9729 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.70534896850586 18576.982421875 64.80398559570312 17342.80859375 66.03795623779297 17546.11328125 66.92675018310547 21615.052734375 67.05430603027344 32712.544921875 70.0287857055664 72484.890625 71.08555603027344 61084.609375 72.0808334350586 794707.875 81.06993865966797 21063.33203125 81.60668182373047 16993.720703125 83.2769775390625 16935.30078125 85.10120391845703 42203.625 87.05524444580078 21096.189453125 88.03936767578125 858274.125 88.04118347167969 28181.537109375 91.05429077148438 2190036.5 93.0699462890625 32155.302734375 93.75616455078125 17491.904296875 95.08555603027344 48222.5234375 95.36550903320312 15754.744140625 96.42745208740234 16951.859375 102.27104187011719 18030.6171875 103.05435943603516 154100.6875 107.04922485351562 86544.34375 108.08061981201172 21310.591796875 109.06488800048828 58400.9765625 118.06525421142578 168327.875 118.08641052246094 313080.375 119.04930114746094 1512126.5 120.08094024658203 1780677.75 121.0649642944336 27125.298828125 121.08421325683594 33002.55859375 130.06539916992188 22815.703125 131.0494842529297 36412.703125 136.06903076171875 26242.970703125 136.0699462890625 32207.0546875 136.0757598876953 9016112.0 136.08245849609375 40084.625 137.0792236328125 35134.81640625 152.12608337402344 17830.25 162.41807556152344 16747.064453125 166.0863800048828 753330.6875 172.07582092285156 19399.9140625 207.90306091308594 21100.109375 215.87796020507812 16716.21484375 227.3878173828125 20111.140625 235.144287109375 29662.669921875 281.11328125 21850.69921875 281.149658203125 49935.890625 364.5081787109375 19804.509765625 408.23370361328125 21601.576171875 410.05487060546875 20873.509765625 410.3270568847656 131783.515625 430.3682556152344 953140.6875 444.585205078125 18934.83203125 458.36334228515625 430611.6875 575.4044189453125 26229.353515625 575.4609985351562 21123.0234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTD PEPMASS=575.441935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTD SCANS=4289 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-00di-9501000000-a7fc216d77e6c765f0c1 MS2_EXPLAINED_INTENSITY=0.969 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.0287857055664 13531.595703125 71.08556365966797 35347.46484375 72.080810546875 4845015.5 72.08338928222656 16333.189453125 72.08380126953125 26656.4296875 73.08416748046875 26961.759765625 74.06011199951172 11269.8466796875 77.97012329101562 11665.5146484375 81.06990051269531 20716.189453125 85.101318359375 17038.95703125 88.03936767578125 112541.6328125 88.67893981933594 10133.259765625 91.05431365966797 274940.875 91.67810821533203 12272.1435546875 93.06983184814453 11936.5751953125 95.04920196533203 62676.48828125 95.08550262451172 13047.62109375 103.05440521240234 30603.498046875 107.04927825927734 19463.56640625 109.06482696533203 18466.318359375 113.20098114013672 10738.8408203125 115.14302825927734 11162.9609375 118.06522369384766 12643.611328125 118.08637237548828 14180.2451171875 119.04933166503906 263273.65625 119.86686706542969 11124.296875 120.08094787597656 295412.40625 120.6415786743164 13829.3056640625 121.06491088867188 15064.2685546875 123.04421997070312 203252.203125 123.11726379394531 13226.853515625 127.07182312011719 10718.98828125 136.07102966308594 14025.8232421875 136.07586669921875 963211.875 142.98048400878906 11973.06640625 147.04420471191406 86969.890625 162.1004180908203 11532.064453125 165.05477905273438 281096.75 166.0864715576172 117280.484375 182.0813446044922 855351.6875 242.36521911621094 10918.66015625 243.6194305419922 10799.5302734375 243.8124237060547 11411.05078125 281.14971923828125 22848.244140625 298.5185852050781 11232.76953125 323.17547607421875 12475.787109375 366.3732604980469 530897.625 369.8913879394531 11174.4951171875 394.3683166503906 402696.75 410.32684326171875 21562.044921875 415.1080322265625 14344.0009765625 430.3687438964844 26709.453125 436.82666015625 10315.99609375 458.36236572265625 19041.060546875 474.50579833984375 11491.9052734375 474.57843017578125 11760.68359375 532.5885009765625 10727.203125 576.43505859375 21965.974609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTE PEPMASS=511.447083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTE SCANS=4706 ADDUCT=[M+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-00di-9001000000-6286508b9b48fd42fc2f MS2_EXPLAINED_INTENSITY=0.9373 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 350293.25 56.049495697021484 13931.109375 57.05739212036133 41230.54296875 57.06996154785156 14210.5458984375 57.228294372558594 11302.4912109375 58.06519317626953 11138.326171875 58.51836395263672 11589.4580078125 65.40172576904297 14250.083984375 68.33246612548828 10171.5556640625 70.06517791748047 51775.296875 70.08609008789062 10496.7861328125 71.08560943603516 14161.6455078125 72.07803344726562 16864.005859375 72.07830047607422 14546.7412109375 72.08080291748047 4611362.0 72.08333587646484 19491.587890625 72.08467864990234 11675.1650390625 72.88524627685547 11306.1357421875 73.0842056274414 12419.021484375 81.01831817626953 14162.9765625 84.52227020263672 10705.6953125 84.7737045288086 10761.8271484375 86.09651184082031 19250.71484375 88.87773895263672 11828.037109375 91.675537109375 12351.443359375 95.08556365966797 13772.673828125 104.15599822998047 12196.4033203125 110.00001525878906 14426.630859375 115.45854949951172 10881.611328125 118.08639526367188 203996.359375 146.13851928710938 10806.1806640625 159.94708251953125 11623.767578125 163.0310516357422 11469.8310546875 165.3801727294922 12909.8046875 166.75747680664062 11537.3671875 171.93142700195312 11615.39453125 206.4398651123047 11376.9267578125 217.1548309326172 22612.353515625 280.235107421875 13029.1630859375 311.9886474609375 12385.6318359375 366.37335205078125 523119.5625 371.2469177246094 12552.91015625 394.36822509765625 457210.65625 413.7959289550781 11325.3818359375 426.5307922363281 10348.921875 461.7668762207031 9994.4072265625 473.56488037109375 10733.3125 511.3750915527344 18813.20703125 511.4381408691406 31260.294921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTF PEPMASS=528.473267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTF SCANS=4463 ADDUCT=[M+NH3+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-0079-9102000000-a1b4946b707540a77ac6 MS2_EXPLAINED_INTENSITY=0.7504 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.98981857299805 21304.388671875 56.04952621459961 340883.15625 56.715171813964844 40197.4375 57.03352355957031 36773.08984375 57.05287551879883 46880.38671875 57.069889068603516 97307.453125 58.0651969909668 65842.265625 58.073158264160156 24320.626953125 62.82851791381836 19210.546875 67.05421447753906 49176.39453125 69.06993865966797 198778.65625 69.57553100585938 18190.8828125 70.06513214111328 23097.111328125 70.07325744628906 38580.5078125 70.2728042602539 21641.78515625 71.0855712890625 70671.703125 72.06553649902344 23612.79296875 72.08082580566406 431536.25 74.0600814819336 3753258.0 75.04411315917969 45381.16796875 75.05705261230469 43868.17578125 75.06343841552734 391629.8125 81.06993103027344 48944.07421875 84.04442596435547 58861.28515625 84.080810546875 37204.32421875 85.04764556884766 19419.2734375 85.10133361816406 43117.93359375 86.09647369384766 3978473.75 87.09353637695312 54295.7734375 87.09808349609375 23698.888671875 87.0998306274414 765601.25 87.10242462158203 27107.09765625 89.05978393554688 41881.03125 95.08564758300781 56781.37890625 97.10132598876953 25874.986328125 101.07098388671875 28630.673828125 102.0550308227539 52384.4375 110.34732055664062 20110.17578125 112.11226654052734 36621.8984375 113.0618667602539 19985.66015625 117.43354034423828 18414.705078125 120.06571960449219 182866.84375 121.06893920898438 31293.484375 132.10206604003906 745233.0625 133.03741455078125 18242.52734375 133.10537719726562 171758.90625 134.9979248046875 20307.578125 135.00094604492188 29698.548828125 137.5175018310547 19588.033203125 167.47125244140625 21691.255859375 172.84046936035156 20231.203125 187.14437866210938 55735.52734375 193.51608276367188 19420.484375 215.1392822265625 52230.671875 233.14996337890625 33909.19140625 234.1532440185547 38720.51953125 235.20321655273438 18316.765625 235.80166625976562 19238.755859375 238.16879272460938 22054.62890625 273.8291320800781 19685.150390625 295.8410949707031 20897.3984375 352.3214416503906 26129.96484375 353.3244323730469 41245.859375 366.33709716796875 34735.4296875 366.3741760253906 58020.45703125 368.3524475097656 242113.640625 369.35595703125 720825.1875 369.37091064453125 33669.44921875 379.3399353027344 42340.875 380.3891296386719 141065.265625 381.3925476074219 199486.875 394.36822509765625 166317.390625 396.34747314453125 162532.53125 397.35089111328125 687436.8125 408.38385009765625 198454.890625 409.38726806640625 213296.359375 426.7054443359375 20438.314453125 462.0733642578125 21038.12890625 465.9171142578125 19546.572265625 480.6490478515625 18383.48828125 509.45269775390625 20476.87109375 510.4349670410156 583038.9375 528.390380859375 70201.2734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTG PEPMASS=513.389587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTG SCANS=3865 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-000t-5901000000-62c12cf19a69e79a2afe MS2_EXPLAINED_INTENSITY=0.9486 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543327331543 8662.8466796875 55.79704666137695 6318.92919921875 56.04950714111328 31704.103515625 56.21364212036133 5571.6015625 57.069923400878906 26404.642578125 57.89738845825195 5236.09228515625 59.26933288574219 5097.296875 64.41647338867188 5349.63427734375 67.05423736572266 16536.23828125 69.06997680664062 10946.677734375 71.0855941772461 19768.2578125 81.06993865966797 11272.8447265625 82.06503295898438 9454.8818359375 84.04440307617188 753194.125 84.08073425292969 15387.9677734375 85.02838134765625 16361.212890625 85.10125732421875 10710.5478515625 91.53971099853516 5515.716796875 95.08551788330078 9092.830078125 95.23009490966797 6639.81982421875 102.05503845214844 280125.09375 102.05723571777344 11549.619140625 105.06991577148438 10037.8466796875 106.2533187866211 5502.05126953125 109.1014404296875 6509.447265625 111.65027618408203 4943.8994140625 115.51057434082031 6407.05126953125 117.22608947753906 5377.01220703125 130.04998779296875 256382.421875 148.06051635742188 1128727.375 173.0919952392578 5896.62109375 201.08724975585938 11516.0400390625 219.09786987304688 52398.9765625 244.81289672851562 6055.60205078125 266.1382751464844 6468.42529296875 276.9464111328125 6514.35546875 280.17901611328125 5560.72509765625 285.17523193359375 7071.15283203125 306.6422119140625 5644.39013671875 313.5404357910156 5994.73193359375 325.80914306640625 6172.69384765625 338.341552734375 27876.927734375 366.3367004394531 194051.921875 419.7886047363281 5470.4072265625 423.0513610839844 6407.58984375 513.3722534179688 23005.044921875 513.4432983398438 13353.126953125 527.9465942382812 5936.8173828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTH PEPMASS=570.426514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H55N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(38)36-27(2)33(39)37-31(34(40)41)25-28-26-35-30-23-21-20-22-29(28)30/h20-23,26-27,31,35H,3-19,24-25H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)/t27-,31-/m0/s1 INCHIAUX=NVYXCIWTKNLRGW-DHIFEGFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTH SCANS=4273 ADDUCT=[M+H]+ EXACTMASS=569.41926 FORMULA=C34H55N3O4 SPLASH=splash10-0a59-1900100000-bc58379198a1c5b3ae1e MS2_EXPLAINED_INTENSITY=0.9041 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.37751388549805 4216.634765625 67.05425262451172 6275.9580078125 69.12084197998047 2818.39501953125 70.065185546875 17746.041015625 71.0855941772461 4854.234375 71.82121276855469 3235.75634765625 72.08085632324219 4445.921875 81.0699691772461 3325.420166015625 81.95667266845703 2806.08740234375 83.01612091064453 2713.57861328125 83.657958984375 2807.565185546875 84.04439544677734 10739.3349609375 84.08078002929688 55130.7265625 88.03926849365234 3627.447021484375 88.11206817626953 8915.5498046875 89.05970764160156 5717.45947265625 102.1277847290039 14569.921875 115.05425262451172 19449.14453125 116.07054901123047 3442.13525390625 117.05744934082031 17814.150390625 118.06527709960938 22671.18359375 129.10238647460938 19233.923828125 130.06524658203125 112836.2734375 130.15760803222656 2916.62744140625 131.39051818847656 3029.080322265625 132.0808868408203 183899.3125 142.0652313232422 43243.74609375 143.0729217529297 4798.111328125 144.08082580566406 25754.984375 146.06021118164062 30481.6875 155.15682983398438 2763.026123046875 158.0840606689453 5551.60888671875 159.0917510986328 469836.25 160.0756378173828 22135.345703125 169.07623291015625 25768.1796875 170.06016540527344 40737.72265625 170.717041015625 3050.6494140625 185.0767822265625 2900.927001953125 187.0867156982422 63055.9375 188.07070922851562 50400.46875 192.03981018066406 3107.9013671875 199.10813903808594 3298.7080078125 205.0973358154297 21449.74609375 209.7493896484375 3831.695068359375 241.99533081054688 3300.179443359375 246.21182250976562 3182.061767578125 257.6589660644531 3544.719482421875 276.13507080078125 4872.31396484375 283.84063720703125 2741.77197265625 328.962646484375 2945.265380859375 352.3210144042969 5129.67431640625 364.3573913574219 3339.479248046875 399.203125 3114.579833984375 423.3943176269531 6241.68896484375 435.3748474121094 4706.091796875 453.384033203125 155040.34375 463.36834716796875 7538.9404296875 481.3790588378906 60897.08203125 570.3961181640625 65631.1953125 570.4609375 22691.37109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTI PEPMASS=600.451669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Met (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(21-20-24-34-31(32)33)29(38)36-27(30(39)40)23-25-41-2/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=QZKFWLSIPIXBKK-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTI SCANS=3735 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0uk9-9601118000-94f8eb92be31c820bf9b MS2_EXPLAINED_INTENSITY=0.6278 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.58660125732422 13413.0654296875 66.82855224609375 96846.03125 67.05427551269531 36328.328125 68.04952239990234 27634.7109375 69.06987762451172 21234.248046875 70.06517791748047 992763.5 71.04917907714844 55565.40234375 71.0685043334961 104768.7109375 71.08561706542969 44815.72265625 72.05243682861328 14923.6669921875 72.08086395263672 72659.0546875 74.06009674072266 560401.75 78.55773162841797 13506.7001953125 81.06989288330078 21498.818359375 84.04449462890625 92752.6796875 85.07606506347656 39203.38671875 85.10118865966797 21356.373046875 88.07562255859375 15802.7001953125 95.06045532226562 102362.9140625 95.0855941772461 38342.38671875 96.06376647949219 25889.287109375 97.07612609863281 46769.66796875 98.0601806640625 17541.275390625 99.47230529785156 16390.927734375 100.69454193115234 14055.7451171875 102.05506896972656 30925.203125 103.35783386230469 11805.330078125 104.05294799804688 152582.8125 105.05644989013672 11707.703125 109.10137939453125 25660.296875 110.48224639892578 12524.83203125 112.08706665039062 351160.1875 113.07103729248047 22166.197265625 113.08399963378906 17605.228515625 113.0904769897461 45045.9140625 114.10269165039062 53971.19921875 115.08670043945312 118032.34375 115.48161315917969 12651.6650390625 116.0707778930664 72552.5390625 117.07412719726562 16399.923828125 119.23126220703125 14187.591796875 121.53617095947266 14528.0859375 130.09768676757812 64516.203125 130.72457885742188 12514.0869140625 131.22608947753906 13334.5341796875 133.03196716308594 122102.7890625 140.0819549560547 25133.455078125 150.05845642089844 352716.71875 158.09259033203125 110291.078125 159.095947265625 31609.177734375 168.49537658691406 13101.748046875 175.1189727783203 73846.15625 176.122314453125 25322.337890625 184.07908630371094 25656.33203125 185.09213256835938 21619.02734375 189.2774200439453 14122.5927734375 190.05331420898438 12488.291015625 208.44097900390625 12501.8896484375 214.71031188964844 12210.314453125 224.58987426757812 14907.6962890625 237.28829956054688 13633.4013671875 240.2000274658203 13678.9189453125 251.10601806640625 24950.04296875 262.804931640625 12999.48828125 276.31011962890625 13530.9541015625 280.18121337890625 16701.470703125 285.6753845214844 12597.7373046875 288.5720520019531 13346.5048828125 289.1333312988281 27871.015625 300.10546875 14312.734375 302.6100158691406 12892.283203125 312.3258972167969 30692.267578125 313.3298034667969 51352.20703125 334.52142333984375 12084.4404296875 350.3424987792969 36291.671875 368.3525695800781 105205.6953125 371.725341796875 14699.1240234375 396.34747314453125 205230.78125 407.3826599121094 15541.23046875 408.47998046875 12445.7138671875 411.36700439453125 31397.736328125 418.73150634765625 15339.3134765625 419.4925537109375 14498.0068359375 435.376953125 13970.8173828125 451.40167236328125 15560.423828125 452.4041442871094 64187.109375 469.4111022949219 30477.896484375 470.4146423339844 163591.09375 479.3834228515625 22986.48828125 482.51629638671875 13087.5048828125 527.3880004882812 417583.8125 601.4550170898438 2338373.25 602.4514770507812 46765.109375 609.0343017578125 14214.7822265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTJ PEPMASS=600.451991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Met (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(21-20-24-34-31(32)33)29(38)36-27(30(39)40)23-25-41-2/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=QZKFWLSIPIXBKK-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTJ SCANS=2786 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-5400109000-68510152a1c1725c3ea8 MS2_EXPLAINED_INTENSITY=0.4644 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.73963928222656 5262.1953125 66.82857513427734 44795.40234375 67.0542984008789 13732.48828125 68.0495376586914 11676.1708984375 70.065185546875 436003.3125 70.06700897216797 5356.30126953125 70.32827758789062 3829.793212890625 71.04920959472656 30080.94921875 71.06224822998047 8270.2109375 71.06855773925781 77291.6171875 71.08562469482422 13753.001953125 71.9804916381836 4365.76513671875 72.08084869384766 31355.75390625 76.76638793945312 4300.2490234375 81.06991577148438 11104.072265625 82.07342529296875 4031.802001953125 83.08555603027344 5709.4765625 84.08077239990234 4304.88525390625 85.07606506347656 10992.548828125 85.10123443603516 9032.205078125 93.00387573242188 4009.799072265625 93.04474639892578 5148.8828125 94.35917663574219 3793.1875 95.06047821044922 32667.146484375 95.08560180664062 15213.578125 96.06385803222656 5683.87060546875 97.07611083984375 33420.84765625 98.06022644042969 7042.32763671875 102.48345184326172 4424.626953125 104.05292510986328 16872.43359375 105.06999206542969 5154.62158203125 110.07146453857422 47350.75390625 110.4268569946289 4346.48828125 112.0870590209961 110947.6953125 113.07112121582031 7317.18603515625 113.09043884277344 26414.927734375 114.1026611328125 22909.673828125 115.08678436279297 59153.828125 116.07080841064453 41775.8125 116.09008026123047 9954.994140625 116.15877532958984 3893.839111328125 117.07402801513672 5438.3896484375 120.32386779785156 4021.178955078125 130.0976104736328 24285.099609375 133.031982421875 20235.7578125 133.03724670410156 8435.7158203125 140.0819854736328 4860.52978515625 150.05850219726562 12085.025390625 153.1025390625 8535.4423828125 153.25347900390625 4480.318359375 158.09254455566406 42574.58984375 159.09593200683594 8528.220703125 170.09254455566406 25689.986328125 175.11911010742188 17663.55859375 176.1223907470703 5977.55615234375 178.05885314941406 12183.033203125 181.9954376220703 4835.8076171875 183.37399291992188 3836.014892578125 187.1980743408203 4655.14697265625 227.3907012939453 3965.2685546875 246.12747192382812 6739.55908203125 289.1333312988281 6719.11328125 306.4720458984375 4402.1318359375 312.32684326171875 14311.4267578125 313.3302917480469 13859.7236328125 326.79229736328125 3795.7802734375 350.4170227050781 3820.9208984375 380.9035949707031 4083.49560546875 407.3823547363281 8463.458984375 435.3775329589844 8681.8681640625 452.4044189453125 23236.404296875 453.2124938964844 4417.47216796875 463.388916015625 5847.26806640625 464.3905334472656 11769.826171875 469.41217041015625 20402.681640625 470.4150085449219 75062.734375 473.3544006347656 6197.279296875 473.4893493652344 4651.71533203125 600.44873046875 5255.95361328125 601.4546508789062 1249967.0 601.5173950195312 5660.9287109375 602.4539184570312 35539.51171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTK PEPMASS=485.358368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h22H,2-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1 INCHIAUX=DMMUNJNHHUDXBD-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTK SCANS=3663 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9100000000-a9c06000d2d9aca2f893 MS2_EXPLAINED_INTENSITY=0.9296 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.66121292114258 2734.104248046875 55.05427551269531 8873.5869140625 56.04957580566406 3657.166259765625 57.0699348449707 33141.7421875 58.405887603759766 2733.121826171875 59.56998825073242 3222.401611328125 63.11368942260742 2594.868408203125 64.2837142944336 2941.160888671875 65.04378509521484 2702.559814453125 67.05426788330078 13395.9775390625 67.43074798583984 3068.660888671875 68.09626007080078 2709.11962890625 69.06993103027344 3345.84912109375 70.02877807617188 52278.7890625 71.0855712890625 30230.7734375 71.4690933227539 3147.141845703125 74.02372741699219 9164.90625 75.64842224121094 2716.247802734375 76.03936767578125 22112.974609375 81.0699691772461 16204.8359375 82.02881622314453 5713.60107421875 83.08555603027344 8427.76953125 85.0396728515625 23553.513671875 85.10127258300781 14074.2919921875 85.84576416015625 2784.721435546875 88.0393295288086 708909.1875 88.0428695678711 4097.9072265625 88.1451416015625 2774.373291015625 90.75254821777344 2618.48681640625 91.78179931640625 2796.980224609375 95.08560943603516 26284.451171875 97.09290313720703 3156.2529296875 97.10122680664062 7162.73046875 99.05540466308594 3369.312744140625 100.92239379882812 3136.3056640625 102.72289276123047 3014.302734375 103.4178237915039 2972.01123046875 109.10130310058594 7521.22802734375 110.02377319335938 69705.5625 116.03429412841797 4805.1591796875 123.11710357666016 3540.370361328125 127.0501708984375 7173.21240234375 131.04527282714844 9310.3994140625 134.0448760986328 23694.083984375 143.2044219970703 2782.742431640625 145.06101989746094 2971.493896484375 147.53164672851562 3117.94921875 156.0292510986328 16475.556640625 173.05567932128906 19273.349609375 191.06640625 20461.64453125 232.04364013671875 3069.39453125 237.2113037109375 2827.221435546875 261.74237060546875 3348.96826171875 295.29986572265625 11604.423828125 299.7151794433594 3203.7119140625 307.115478515625 3194.58056640625 309.8424072265625 2797.445068359375 324.3264465332031 8022.7734375 352.3212890625 18413.302734375 382.33172607421875 6109.63037109375 410.3265075683594 72492.9765625 421.3435974121094 4124.31640625 437.77020263671875 3662.072509765625 485.3861389160156 17559.380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTL PEPMASS=529.40332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Ile (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(32)30-25(23-36)28(33)31-27(29(34)35)24(3)5-2/h24-25,27,36H,4-23H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=NJLDSJXQHLNUAR-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTL SCANS=4657 ADDUCT=[M+H]+ EXACTMASS=528.39608 FORMULA=C29H56N2O4S SPLASH=splash10-005i-9300000000-d859863fe001ea0035b2 MS2_EXPLAINED_INTENSITY=0.9231 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.58104705810547 3055.11572265625 57.069969177246094 11654.0830078125 58.99507141113281 80973.0 59.144901275634766 2803.60400390625 60.04450225830078 3532.784912109375 62.379966735839844 2718.735107421875 62.994503021240234 2589.086181640625 64.71326446533203 2918.743408203125 67.05426025390625 6425.27783203125 67.06498718261719 3361.427001953125 69.0162124633789 2933.251953125 69.06993103027344 18791.779296875 71.0855941772461 8832.9990234375 74.0601577758789 11265.287109375 76.02159881591797 377948.15625 79.6520004272461 2842.348876953125 81.06990814208984 8484.8134765625 83.08557891845703 3820.287353515625 85.10124206542969 3709.8974609375 86.09649658203125 329737.375 87.09986114501953 4150.9130859375 95.08565521240234 4931.22412109375 102.12800598144531 3775.10986328125 105.0699691772461 23732.54296875 113.0382080078125 2753.48095703125 115.56950378417969 2944.338134765625 120.08094787597656 2756.37890625 120.7919692993164 2900.556396484375 126.41527557373047 2859.08349609375 127.27100372314453 3295.949951171875 132.0987091064453 5696.5947265625 132.10208129882812 237456.625 134.87330627441406 3135.5927734375 137.54360961914062 3252.577880859375 141.9771728515625 3413.455078125 144.0843963623047 3556.666015625 146.11778259277344 2909.413818359375 148.78253173828125 2839.212158203125 156.31190490722656 3209.642578125 158.3661346435547 2869.54833984375 172.0792694091797 13001.2841796875 176.14837646484375 2838.995361328125 189.10568237304688 13896.1982421875 190.95379638671875 2966.5419921875 210.347412109375 3228.970703125 219.9185333251953 2936.445556640625 235.1113739013672 13533.0751953125 240.62442016601562 2926.65283203125 252.18429565429688 2951.380126953125 370.31396484375 21642.759765625 377.26239013671875 3276.048583984375 383.1258544921875 3359.33251953125 388.03326416015625 3032.77734375 398.30902099609375 31193.73828125 408.8341369628906 3337.112548828125 416.37255859375 3838.443115234375 422.78619384765625 3065.747802734375 428.780029296875 2900.572265625 448.7602844238281 2989.0869140625 455.22698974609375 2782.95556640625 456.1869812011719 2746.7861328125 473.89483642578125 3603.9111328125 511.3948059082031 5218.70458984375 529.3992919921875 5268.24365234375 529.45556640625 4475.255859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTM PEPMASS=627.447937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)39-31(24-25-33(37)41)35(43)40-32(36(44)45)26-28-27-38-30-22-20-19-21-29(28)30/h19-22,27,31-32,38H,2-18,23-26H2,1H3,(H2,37,41)(H,39,42)(H,40,43)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=JODLDFNQTLIMEX-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTM SCANS=3453 ADDUCT=[M+H]+ EXACTMASS=626.44072 FORMULA=C36H58N4O5 SPLASH=splash10-03k9-2900002000-98db0a49e906635b7bca MS2_EXPLAINED_INTENSITY=0.7803 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.29859161376953 3385.217041015625 67.75332641601562 3350.4189453125 69.7165756225586 4953.4658203125 72.08087158203125 4067.280517578125 75.49408721923828 3040.1064453125 75.97789764404297 2762.207275390625 83.06044006347656 37924.1484375 84.04439544677734 5330.14306640625 84.08084106445312 18960.81640625 88.6389389038086 2658.621337890625 91.05426788330078 36040.5625 91.92131805419922 3244.282470703125 92.75482940673828 3095.852783203125 93.04479217529297 27897.40625 95.06041717529297 4695.65625 99.95240783691406 3103.162841796875 110.07142639160156 323609.21875 111.456787109375 3047.85107421875 111.60395812988281 2985.41748046875 114.66315460205078 2890.0 119.04927825927734 11567.130859375 121.03984832763672 3295.005126953125 129.1023406982422 6664.76806640625 136.050537109375 2846.64794921875 136.07586669921875 37883.546875 143.0629119873047 3075.716064453125 151.36056518554688 2818.554931640625 170.09254455566406 167890.21875 171.42361450195312 3067.660888671875 178.0519561767578 3497.738525390625 222.0291748046875 3071.11279296875 301.4020080566406 3341.605224609375 309.8670349121094 3430.473876953125 333.15594482421875 4700.1494140625 372.0915832519531 2777.807373046875 404.36383056640625 8962.763671875 432.359130859375 20157.990234375 462.50421142578125 3230.005126953125 535.8737182617188 3314.316162109375 609.437255859375 7033.0478515625 613.1393432617188 3117.3828125 627.4151611328125 6684.86865234375 627.4481201171875 124854.1796875 627.5160522460938 9352.392578125 649.29931640625 3283.130859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTN PEPMASS=609.440674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)39-31(24-25-33(37)41)35(43)40-32(36(44)45)26-28-27-38-30-22-20-19-21-29(28)30/h19-22,27,31-32,38H,2-18,23-26H2,1H3,(H2,37,41)(H,39,42)(H,40,43)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=JODLDFNQTLIMEX-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTN SCANS=4167 ADDUCT=[M-H2O+H]+ EXACTMASS=626.44072 FORMULA=C36H58N4O5 SPLASH=splash10-03di-3900301000-0891de64e718541c1876 MS2_EXPLAINED_INTENSITY=0.8858 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.7157974243164 28304.791015625 68.04951477050781 15894.4658203125 70.065185546875 68400.203125 71.06848907470703 8126.30322265625 74.4041748046875 4943.34814453125 76.02156066894531 6543.84130859375 78.61622619628906 4904.84375 81.04472351074219 42229.203125 82.05257415771484 15622.98046875 82.9725112915039 4839.208984375 83.06039428710938 484735.53125 86.00602722167969 5452.56494140625 88.26818084716797 4909.048828125 93.04475402832031 367750.03125 95.06041717529297 129758.921875 95.08550262451172 5402.6943359375 97.10111236572266 5741.8681640625 98.07926177978516 5203.947265625 105.0698471069336 15324.9697265625 110.06311798095703 5833.4970703125 110.06611633300781 8314.16796875 110.07123565673828 3187047.25 110.07611083984375 12024.890625 110.0777359008789 10244.763671875 111.05535125732422 10337.234375 152.1541290283203 5418.8857421875 153.31076049804688 5459.26123046875 156.0768280029297 51604.8828125 168.05906677246094 16054.57421875 213.08065795898438 10878.087890625 241.0755157470703 15501.0419921875 251.49557495117188 5509.9775390625 259.086181640625 16249.7578125 269.1423645019531 5488.93701171875 297.1384582519531 8556.93359375 315.1488342285156 36091.1328125 331.5628356933594 6071.81201171875 359.41876220703125 5461.400390625 388.36834716796875 11360.833984375 404.36370849609375 503307.75 404.3771057128906 5893.59375 405.3662109375 5628.4130859375 431.3751525878906 12421.2822265625 432.3585510253906 850639.5 433.36151123046875 20178.779296875 440.8932189941406 5637.89501953125 450.36907958984375 29846.869140625 510.0414123535156 6500.8232421875 535.3667602539062 10566.4013671875 540.61865234375 5181.02294921875 553.3782348632812 86582.65625 591.4310913085938 40921.62890625 609.44091796875 574566.875 610.4188842773438 19547.302734375 610.4459838867188 6480.7802734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTO PEPMASS=427.35318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Gly-Gly (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C24H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-20-23(28)26-21-24(29)30/h2-21H2,1H3,(H,25,27)(H,26,28)(H,29,30) INCHIAUX=XEIDYSBIFOCMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTO SCANS=3782 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-0a6r-9101300000-043561177ba335a61779 MS2_EXPLAINED_INTENSITY=0.7559 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543098449707 16977.685546875 57.06996536254883 152827.046875 58.065208435058594 974343.4375 60.03386306762695 6068.357421875 61.18135070800781 6504.26513671875 61.340736389160156 6127.13330078125 61.58131790161133 7058.03271484375 63.142189025878906 6460.021484375 66.74933624267578 5601.69287109375 67.0542984008789 46761.8828125 69.06993865966797 39452.5625 69.49161529541016 5449.1923828125 70.02884674072266 17113.265625 71.08557891845703 99183.2421875 74.02367401123047 47295.515625 78.68666076660156 6080.94970703125 81.06993103027344 62636.21484375 83.0855712890625 46749.84765625 84.08082580566406 23756.376953125 85.10123443603516 47785.43359375 87.05534362792969 126524.171875 88.03937530517578 111005.2265625 88.10531616210938 6202.9951171875 88.47283935546875 6400.2265625 92.4636459350586 6763.1064453125 93.70484161376953 6558.91650390625 95.08560180664062 103389.5234375 97.10126495361328 37034.65625 98.09658813476562 12721.982421875 99.777099609375 5990.15234375 104.1898422241211 5849.6591796875 109.10125732421875 40663.8828125 111.11700439453125 10461.1513671875 116.03438568115234 25152.88671875 116.07073974609375 16498.60546875 116.92115783691406 5890.841796875 116.92915344238281 5916.998046875 117.1008071899414 6101.4013671875 123.11719512939453 18269.951171875 127.79849243164062 6212.138671875 130.6449737548828 6538.388671875 133.06092834472656 159442.578125 133.09735107421875 46947.94921875 192.4781494140625 5428.07470703125 277.2892761230469 22646.470703125 282.3791809082031 6240.53955078125 295.29962158203125 90504.375 308.33135986328125 25950.70703125 312.32647705078125 13182.623046875 314.864501953125 6699.94482421875 336.32635498046875 34033.4609375 338.3414001464844 9406.6962890625 382.3317565917969 214175.1875 410.32672119140625 98461.1484375 427.3896789550781 765158.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTP PEPMASS=572.463318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ile-Glu (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h25-26,29H,4-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=FVUBUZQTBFQPKR-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTP SCANS=4153 ADDUCT=[M+NH3+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-00ri-9400200000-310ec0c64692263e9a55 MS2_EXPLAINED_INTENSITY=0.907 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.60685729980469 2932.656982421875 63.166690826416016 2668.57666015625 63.455047607421875 2930.95654296875 63.661460876464844 3265.0859375 64.80096435546875 3296.513671875 70.02877807617188 14021.7255859375 70.06515502929688 36102.4765625 71.08556365966797 9639.28125 71.6968994140625 2922.864501953125 72.08079528808594 218504.1875 81.06995391845703 3171.906494140625 83.08552551269531 3810.98779296875 84.04438781738281 19185.728515625 84.08076477050781 51588.91796875 85.10111999511719 4565.89013671875 88.0374526977539 4315.7158203125 88.03932189941406 272539.28125 88.1121597290039 4710.13818359375 89.0597152709961 11357.47265625 92.16278839111328 3108.163330078125 95.08550262451172 4119.216796875 99.09159851074219 4154.18798828125 102.05501556396484 12676.9794921875 102.70659637451172 3140.43603515625 104.05301666259766 5890.34814453125 110.0237808227539 2974.109375 118.08636474609375 198907.625 118.69928741455078 2786.231201171875 119.5277099609375 3730.662841796875 120.08089447021484 18696.373046875 127.08673858642578 10265.6875 129.10235595703125 35086.16796875 133.03187561035156 3039.938720703125 133.0861358642578 3802.187255859375 134.12684631347656 3322.656005859375 136.62094116210938 3082.94873046875 137.73944091796875 3083.690185546875 140.77804565429688 2892.90185546875 146.26278686523438 3090.9560546875 148.06068420410156 4728.41748046875 150.05836486816406 3789.86962890625 152.07073974609375 12718.619140625 158.80007934570312 2822.0849609375 159.69461059570312 2849.138671875 164.98907470703125 2956.44921875 173.09217834472656 3915.987548828125 174.40786743164062 3102.772216796875 187.10794067382812 12921.7744140625 200.92401123046875 2899.284423828125 215.10232543945312 5328.64501953125 233.11354064941406 6881.6728515625 235.53343200683594 3144.2236328125 251.83758544921875 3167.82666015625 275.83709716796875 3153.844482421875 382.3315124511719 7516.5751953125 394.36968994140625 3584.795166015625 396.99420166015625 3368.419677734375 410.3266906738281 134051.875 411.330078125 6390.68603515625 423.39434814453125 5376.18701171875 463.3899230957031 5958.0078125 572.4204711914062 13316.19140625 572.444091796875 5281.25341796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTQ PEPMASS=612.473567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)40-35(29(3)5-2)36(42)39-33(37(43)44)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,42)(H,40,41)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=KAVXQXAYFFLIOL-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTQ SCANS=4648 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-1900100000-c1234825d8fdcc60569f MS2_EXPLAINED_INTENSITY=0.8583 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05426025390625 4588.08447265625 67.05533599853516 3127.611083984375 68.12732696533203 3562.857421875 69.0699462890625 7120.8662109375 71.08555603027344 6875.93603515625 72.08090209960938 6422.58740234375 74.41372680664062 3174.220458984375 81.06991577148438 3538.574462890625 82.85031127929688 3455.93115234375 85.1012191772461 6120.98193359375 86.09649658203125 123235.28125 87.09979248046875 10560.4814453125 88.11212158203125 24864.263671875 89.05976867675781 3189.081787109375 89.115478515625 9554.994140625 89.65048217773438 3723.80712890625 90.94215393066406 3181.044677734375 93.04483032226562 4085.026123046875 93.5069351196289 2901.577880859375 95.08551025390625 8010.267578125 98.88113403320312 3838.502197265625 105.070068359375 5683.5458984375 110.0713882446289 15058.6982421875 115.05436706542969 28925.63671875 116.0577163696289 9796.388671875 116.09701538085938 3553.58203125 117.05744934082031 26823.18359375 117.74828338623047 3061.346923828125 118.0608901977539 7570.68310546875 118.06523895263672 20919.33203125 119.06848907470703 7150.3720703125 120.82339477539062 3189.641845703125 130.0653076171875 120109.8203125 130.06838989257812 7083.5048828125 131.06866455078125 41102.34765625 132.08096313476562 242571.6875 132.0843963623047 4035.31640625 132.10214233398438 9546.998046875 133.0843048095703 77201.984375 133.08743286132812 3809.277099609375 142.0652618408203 51046.890625 143.0635986328125 3138.06689453125 143.06851196289062 20517.240234375 143.0731201171875 3389.430908203125 144.08082580566406 20767.587890625 145.08424377441406 6199.67236328125 146.0602264404297 33329.0625 147.06358337402344 6209.59375 150.0585174560547 8414.8662109375 156.07667541503906 4220.94140625 158.0840606689453 4598.09033203125 159.09182739257812 610787.875 160.0758819580078 31816.009765625 160.0891571044922 17892.177734375 160.0951690673828 240196.84375 161.07923889160156 10881.853515625 169.07618713378906 30810.423828125 170.0601043701172 42736.984375 170.07960510253906 17550.876953125 171.0635986328125 25664.634765625 172.0103759765625 3850.581787109375 183.09136962890625 4169.94580078125 187.08677673339844 67638.8984375 188.07081604003906 46093.66796875 188.09002685546875 31907.666015625 189.0741424560547 12428.3720703125 191.25357055664062 2997.98828125 202.086181640625 3847.377197265625 203.0893096923828 3996.754638671875 207.11302185058594 5655.17138671875 215.15428161621094 3562.81201171875 219.11265563964844 4380.58544921875 220.9260711669922 3171.796142578125 225.39646911621094 3090.6796875 243.14926147460938 3643.131103515625 246.60658264160156 3642.288818359375 248.4850616455078 3468.688720703125 297.9273986816406 3311.4208984375 301.1548767089844 3764.269775390625 305.13604736328125 3860.085205078125 336.069091796875 3002.036865234375 353.3253173828125 3604.714599609375 380.3887634277344 12258.8583984375 408.3837890625 11465.115234375 436.376953125 9520.1162109375 453.38458251953125 54362.1484375 454.3876037597656 205384.765625 464.37213134765625 8503.7333984375 481.3793640136719 30688.130859375 482.382568359375 123333.4765625 510.45111083984375 4459.20849609375 538.4451904296875 5209.57763671875 552.568603515625 3988.439208984375 613.4024047851562 18959.380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTR PEPMASS=563.405362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTR SCANS=3677 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-000i-2900010000-96fb1e3aa5317e76df19 MS2_EXPLAINED_INTENSITY=0.965 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.044456481933594 38349.28125 60.59962844848633 8746.5869140625 60.9427375793457 3158.968994140625 62.22187423706055 3325.074462890625 66.55323028564453 3063.710205078125 67.05431365966797 4267.283203125 67.89257049560547 3461.33447265625 68.68771362304688 3089.92919921875 70.02884674072266 7569.267578125 71.08558654785156 5249.03515625 73.2666015625 3170.768310546875 81.06990051269531 13739.8017578125 81.19985961914062 3088.20654296875 84.08082580566406 3587.96142578125 88.03942108154297 7582.337890625 91.0542984008789 441757.28125 94.16082763671875 2923.33544921875 94.52662658691406 2926.34130859375 95.04922485351562 5694.72119140625 95.08563995361328 9039.5068359375 106.04995727539062 13373.6318359375 106.20172882080078 3188.318115234375 107.04925537109375 23194.03515625 109.06484985351562 14569.6396484375 109.10126495361328 3271.1484375 116.03440856933594 11951.6728515625 116.5924301147461 2917.99365234375 117.05746459960938 4551.8291015625 118.0652847290039 19863.205078125 119.0492935180664 271000.03125 123.044189453125 11439.400390625 132.08053588867188 3320.005859375 136.06723022460938 4411.94189453125 136.06903076171875 6034.52099609375 136.07577514648438 1496403.125 137.072998046875 3040.038330078125 137.0792236328125 8282.474609375 142.06568908691406 3727.252685546875 147.0441131591797 4089.000732421875 156.30702209472656 3429.7724609375 160.07589721679688 15531.03515625 162.05502319335938 4240.37646484375 165.05482482910156 9686.4150390625 176.77944946289062 3100.08349609375 182.0811004638672 4907.96875 198.64414978027344 3400.498046875 234.0760040283203 4558.35302734375 251.10289001464844 41244.77734375 269.11285400390625 5002.64306640625 271.3232421875 3564.038330078125 301.74530029296875 3146.308837890625 324.3432312011719 3193.40673828125 336.3267517089844 3973.6748046875 352.32135009765625 3384.888427734375 378.4781494140625 2955.7744140625 388.30810546875 3232.955078125 397.1758728027344 2898.629150390625 421.342041015625 3769.0185546875 430.36822509765625 115783.7109375 431.3722839355469 3597.742431640625 433.9074401855469 3175.91943359375 441.2598571777344 3139.321533203125 458.3631591796875 29724.787109375 528.4637451171875 3508.73974609375 540.5671997070312 3301.333740234375 545.3952026367188 212404.28125 555.6860961914062 3895.268798828125 594.7163696289062 3168.7314453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTS PEPMASS=563.405762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)33-29(25-35)31(38)34-28(32(39)40)24-26-20-22-27(36)23-21-26/h20-23,28-29,35-36H,2-19,24-25H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=UKHQWCLHELCHMN-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTS SCANS=3805 ADDUCT=[M+H]+ EXACTMASS=562.39819 FORMULA=C32H54N2O6 SPLASH=splash10-03di-3900210000-04b481b0f35e8d41099e MS2_EXPLAINED_INTENSITY=0.4719 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0444450378418 286998.9375 62.60606002807617 46938.33984375 62.744869232177734 9513.2431640625 64.44549560546875 10213.7197265625 66.72607421875 10454.7802734375 67.0542221069336 18672.53125 68.049560546875 24765.66015625 68.18199157714844 8882.8583984375 70.06510162353516 22131.583984375 71.08553314208984 15249.521484375 73.83251953125 9981.3505859375 74.59935760498047 8308.125 81.04476165771484 68632.359375 82.05261993408203 29903.0546875 83.06040954589844 712385.1875 84.08077239990234 13208.654296875 85.1010971069336 13161.150390625 86.096435546875 15624.953125 91.05429077148438 81404.3359375 93.04476928710938 522478.0 95.04913330078125 31829.166015625 95.06043243408203 233609.609375 95.0855484008789 15215.390625 98.09647369384766 12029.166015625 98.55133819580078 9404.794921875 107.04923248291016 12681.1708984375 108.33977508544922 11019.279296875 110.06644439697266 14819.0595703125 110.07129669189453 4757350.5 110.07640838623047 11888.4326171875 111.05547332763672 15255.19140625 113.9490737915039 10544.6103515625 119.04920959472656 87572.328125 119.11016845703125 9570.7021484375 121.03968811035156 13872.8369140625 122.07159423828125 10202.1591796875 123.04415893554688 105800.765625 123.61083984375 9567.5283203125 126.19657897949219 8062.0458984375 133.08615112304688 11756.7060546875 136.07579040527344 317755.8125 138.06626892089844 22798.970703125 147.04412841796875 31507.71875 150.9196014404297 10771.3232421875 156.07684326171875 72799.1953125 160.0757293701172 22510.31640625 165.0546417236328 132200.625 166.05322265625 10241.25390625 169.71055603027344 9306.9619140625 170.30740356445312 11360.7294921875 178.13406372070312 63921.68359375 182.08128356933594 356729.1875 215.05995178222656 9783.375 223.10769653320312 15956.6904296875 223.15562438964844 61291.62890625 223.74461364746094 12526.57421875 236.8321533203125 10238.0673828125 251.1030731201172 11716.4267578125 251.1505889892578 22681.427734375 269.1134033203125 10631.166015625 269.16094970703125 134265.921875 271.277587890625 11014.25 284.629150390625 11457.3583984375 349.84893798828125 10082.7568359375 354.3366394042969 20454.470703125 374.7989196777344 9370.0712890625 382.3317565917969 45150.87109375 388.3682556152344 17296.970703125 391.9398498535156 9851.482421875 404.36370849609375 636348.0625 432.358642578125 1023580.6875 432.3782043457031 21566.7109375 450.3692626953125 83792.8125 486.5459899902344 9417.8046875 492.17047119140625 8600.255859375 545.3956909179688 53410.01171875 545.443359375 66737.7734375 563.4532470703125 1087435.5 563.4840087890625 10196.591796875 563.5131225585938 9724.6513671875 571.3302612304688 10170.947265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTT PEPMASS=527.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Asp (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h23-24,27H,4-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=GSNMKOVETQWLPH-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTT SCANS=4138 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-00ri-9300010000-070940e0248b280ad7df MS2_EXPLAINED_INTENSITY=0.8732 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 39699.55078125 57.069942474365234 51992.68359375 57.256736755371094 8761.6318359375 58.06520080566406 23148.509765625 58.32270812988281 7143.66064453125 58.598838806152344 23520.376953125 61.010684967041016 29910.349609375 62.23972702026367 8690.076171875 67.05427551269531 33454.80078125 69.06995391845703 21671.986328125 69.62916564941406 6801.15185546875 69.82786560058594 7450.5478515625 70.02877044677734 166889.296875 71.08556365966797 58621.25390625 72.08080291748047 1333181.75 73.9844741821289 8277.8984375 79.0543212890625 11124.861328125 81.06989288330078 25988.419921875 82.06514739990234 23467.833984375 83.0855712890625 17632.978515625 84.0444107055664 110981.453125 85.10118865966797 24191.091796875 87.05534362792969 13055.5322265625 88.03932189941406 1847258.5 89.05970764160156 13377.7353515625 89.6483383178711 7429.208984375 93.06997680664062 8349.6904296875 94.06517791748047 22271.181640625 95.08551025390625 35379.03125 95.44882202148438 7911.4013671875 95.78225708007812 8319.447265625 95.88542175292969 8285.5625 96.08082580566406 12364.3984375 96.1366958618164 7431.72314453125 97.10123443603516 13921.375 98.02373504638672 33591.95703125 98.06007385253906 13736.7060546875 99.09171295166016 40830.3515625 102.05506896972656 42234.2109375 104.05293273925781 19607.203125 109.10131072998047 18565.45703125 110.02375793457031 29570.310546875 111.09176635742188 17746.466796875 116.0706787109375 29932.1484375 117.78860473632812 8301.0908203125 118.08638000488281 1002308.4375 127.08670806884766 62284.25390625 130.068603515625 10976.19140625 133.03189086914062 19597.060546875 134.41754150390625 8100.8671875 134.66229248046875 7196.14453125 137.06011962890625 6975.26513671875 139.0867462158203 7706.38134765625 141.10238647460938 11821.3798828125 142.08639526367188 32938.5078125 150.05841064453125 23897.64453125 152.07073974609375 53306.8359375 169.0972442626953 17190.943359375 170.03880310058594 7968.40673828125 173.09219360351562 12445.9873046875 176.07398986816406 10661.5341796875 187.10792541503906 46682.82421875 189.94712829589844 7924.85498046875 198.07615661621094 20906.8125 201.38819885253906 7531.48681640625 207.22213745117188 7403.50830078125 215.10275268554688 25145.51171875 233.11343383789062 49588.34765625 247.88522338867188 7468.228515625 295.2989807128906 11264.6494140625 297.8568115234375 7497.3759765625 322.3471984863281 9569.828125 350.34246826171875 25703.9765625 352.3215637207031 10750.890625 374.801513671875 8165.34423828125 382.3316955566406 24793.28125 403.58349609375 7309.69970703125 410.3266906738281 317696.25 410.3443908691406 17093.09765625 424.3434143066406 8688.806640625 456.6571350097656 8468.12109375 463.3893737792969 25261.8984375 507.9833984375 8855.0068359375 527.3876953125 516591.09375 528.3906860351562 18147.845703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTU PEPMASS=544.431946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C20_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Asp (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h23-24,27H,4-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=GSNMKOVETQWLPH-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTU SCANS=3733 ADDUCT=[M+NH3+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-001i-8900110000-006762da29b1a2051774 MS2_EXPLAINED_INTENSITY=0.8335 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.995052337646484 7137.86328125 61.01076889038086 4796.18359375 67.05435180664062 4205.1826171875 68.46675872802734 3006.809814453125 68.88704681396484 3339.119384765625 70.96234130859375 2994.40771484375 71.08111572265625 2835.604248046875 71.08562469482422 10306.5751953125 74.06006622314453 25635.84765625 76.02159118652344 28686.771484375 77.76211547851562 3232.496826171875 81.06993103027344 8976.001953125 83.0604476928711 3580.216064453125 83.08554077148438 3812.95654296875 84.04444122314453 176200.078125 84.07947540283203 1994.0706787109375 84.08082580566406 146998.421875 84.87200927734375 3250.939697265625 85.0284194946289 3577.64892578125 85.08432006835938 2900.950927734375 85.10127258300781 7443.54443359375 88.03941345214844 8838.4208984375 95.08562469482422 9331.716796875 102.0550537109375 91064.2890625 105.06995391845703 12323.8193359375 108.02772521972656 3003.065673828125 109.10147857666016 3499.646728515625 116.2550277709961 2913.1650390625 116.45833587646484 2970.463623046875 118.2033920288086 3562.813720703125 129.10240173339844 34360.796875 130.050048828125 59688.45703125 130.0863800048828 31681.39453125 132.4366455078125 2717.852783203125 136.07577514648438 3161.30419921875 143.5258331298828 3117.5009765625 147.07659912109375 10705.4130859375 147.1129150390625 20001.359375 148.06057739257812 170561.421875 148.06448364257812 6591.74609375 150.0584716796875 3717.12158203125 152.45697021484375 2839.152099609375 159.07676696777344 4195.00537109375 170.0447998046875 14235.9169921875 170.12506103515625 3415.634033203125 178.05715942382812 3268.5390625 187.07159423828125 8355.263671875 205.08226013183594 13764.765625 233.3165740966797 2895.367431640625 238.9915008544922 3428.938232421875 295.3001708984375 5517.64794921875 312.32647705078125 3839.01220703125 324.326904296875 8075.1591796875 352.32183837890625 19491.541015625 396.3476257324219 7228.37841796875 423.39532470703125 3929.126953125 424.3426513671875 41773.609375 430.2630920410156 3159.724609375 499.3741149902344 11639.5869140625 512.9138793945312 3063.026611328125 526.393798828125 4894.81005859375 526.4483032226562 6105.701171875 544.3892211914062 12719.529296875 544.4140014648438 66196.0546875 544.4603271484375 8221.8447265625 545.3950805664062 5807.73681640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTV PEPMASS=455.38352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Ala (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)27-22(2)25(30)28-23(3)26(31)32/h22-23H,4-21H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WCQTZCQCZUOMPI-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTV SCANS=4186 ADDUCT=[M+H]+ EXACTMASS=454.37706 FORMULA=C26H50N2O4 SPLASH=splash10-0udi-2901000000-e3570e574988b46dc995 MS2_EXPLAINED_INTENSITY=0.9721 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 13944.1123046875 55.293678283691406 3019.0302734375 56.049503326416016 3418.09521484375 56.3298454284668 2828.75830078125 57.069908142089844 106691.421875 60.40262222290039 2697.6142578125 67.05426025390625 32181.564453125 69.06987762451172 24373.150390625 71.08552551269531 87676.5390625 78.97197723388672 2822.970703125 81.06989288330078 45928.94921875 83.0855484008789 20411.294921875 85.06474304199219 3292.81982421875 85.1011734008789 34623.9140625 85.7679672241211 3052.69921875 93.51653289794922 3297.50830078125 95.03074645996094 3226.069580078125 95.08554077148438 66951.1484375 97.10118865966797 18928.662109375 101.07098388671875 51773.33984375 101.14786529541016 3060.4189453125 104.07058715820312 1324710.25 104.07530212402344 7778.95458984375 105.06978607177734 8967.6162109375 109.10120391845703 27978.87109375 111.1168212890625 9010.986328125 123.11693572998047 9772.548828125 129.06585693359375 21434.365234375 133.08599853515625 3241.518798828125 142.99656677246094 3048.54052734375 144.06568908691406 4095.8486328125 159.09165954589844 4038.23828125 160.09507751464844 4584.84130859375 161.08767700195312 4990.13525390625 161.09207153320312 158548.0625 172.32269287109375 3607.951416015625 193.85690307617188 2991.815185546875 195.05245971679688 3230.5380859375 277.2890319824219 8843.9931640625 282.3350830078125 4330.9970703125 294.98114013671875 3078.802978515625 295.2995910644531 63572.51953125 308.33111572265625 3731.236328125 324.3260803222656 94486.7890625 324.33856201171875 4231.8974609375 352.3209228515625 221393.109375 352.3352966308594 6412.76708984375 356.46087646484375 2937.62109375 366.3361511230469 6447.59716796875 437.373046875 5887.0673828125 455.35125732421875 6175.8076171875 455.3863220214844 4297.7919921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTW PEPMASS=455.383552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Ala (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)27-22(2)25(30)28-23(3)26(31)32/h22-23H,4-21H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WCQTZCQCZUOMPI-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTW SCANS=4067 ADDUCT=[M+H]+ EXACTMASS=454.37706 FORMULA=C26H50N2O4 SPLASH=splash10-014i-4209000000-3a8c5be76a7ba1ef5221 MS2_EXPLAINED_INTENSITY=0.9047 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.86942672729492 3256.952392578125 53.329200744628906 3565.1552734375 55.05426788330078 6044.72021484375 55.50128173828125 3766.7236328125 56.03588104248047 3227.251220703125 56.383155822753906 3108.655517578125 57.0699348449707 27098.740234375 65.8423080444336 3261.504150390625 67.0542984008789 11978.435546875 69.0610580444336 3016.065185546875 71.08556365966797 20827.646484375 71.56175994873047 3320.66015625 74.68799591064453 3681.95263671875 74.76121520996094 3368.079833984375 75.74908447265625 3284.322265625 79.05435180664062 4506.6103515625 81.06993865966797 12169.2646484375 81.21965789794922 3436.801513671875 81.612060546875 3498.55810546875 83.08558654785156 4274.38232421875 84.04442596435547 12691.0185546875 84.07671356201172 3673.140625 85.1011962890625 5698.62890625 88.29930877685547 3531.393798828125 90.05500030517578 72626.96875 93.06988525390625 4364.4599609375 95.08552551269531 21696.34375 98.5798110961914 3562.63134765625 103.38954162597656 3549.759521484375 105.0698471069336 7077.67578125 109.18529510498047 3774.40380859375 115.08670806884766 9349.19140625 116.07061767578125 5287.31396484375 139.29067993164062 3406.94189453125 143.08169555664062 12237.41015625 144.06568908691406 13216.7841796875 146.38418579101562 3413.055908203125 149.04522705078125 3587.77734375 161.09210205078125 45321.515625 162.07615661621094 4187.71435546875 190.99935913085938 3239.7236328125 198.3221893310547 3306.39013671875 199.9847869873047 3427.431640625 202.14134216308594 3511.24951171875 249.86895751953125 4266.68212890625 304.1131896972656 3652.235107421875 338.2691345214844 3605.35009765625 338.3416442871094 71953.5625 347.68023681640625 3835.098388671875 366.3367004394531 475951.46875 414.98895263671875 3641.387451171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTX PEPMASS=540.447144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTX SCANS=2378 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-000f-9300080000-ce5d64509410639c9afd MS2_EXPLAINED_INTENSITY=0.5487 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.80380630493164 2996.84375 59.04912567138672 4332.20068359375 60.04969787597656 21323.50390625 60.0556755065918 6050.39794921875 67.05420684814453 5620.02197265625 69.0698471069336 14704.310546875 70.06511688232422 68146.546875 71.08549499511719 14876.0439453125 79.05420684814453 4863.0595703125 82.8313980102539 3159.865234375 84.28997039794922 2739.341552734375 85.10113525390625 6008.45751953125 86.09468841552734 3945.100341796875 86.09642028808594 205656.71875 87.04408264160156 8028.3408203125 89.05970001220703 15141.70703125 94.63949584960938 2880.921142578125 95.08554077148438 6441.37158203125 97.07592010498047 3409.70703125 103.0389404296875 15333.4697265625 105.06985473632812 35965.5546875 112.06774139404297 3188.82568359375 112.08696746826172 10292.8291015625 117.87593841552734 3093.2744140625 121.0649185180664 3945.87060546875 130.08627319335938 20272.419921875 133.0859375 13047.8603515625 147.08045959472656 3728.001220703125 147.6187744140625 3036.427490234375 148.17742919921875 2903.12451171875 156.11322021484375 5759.77587890625 172.10791015625 30378.416015625 177.11212158203125 8202.734375 179.02606201171875 2938.6767578125 189.1346893310547 3083.24853515625 213.0104217529297 2869.90673828125 235.11834716796875 3172.4931640625 249.3604736328125 2846.978271484375 292.9818115234375 2654.746337890625 304.2689514160156 2639.201416015625 315.1805419921875 4180.044921875 322.3253173828125 2881.517333984375 335.0619201660156 3141.0576171875 354.62176513671875 2809.37841796875 374.21368408203125 3290.677734375 419.2426452636719 4280.3974609375 497.3937683105469 3133.847412109375 540.4480590820312 382963.46875 560.6890869140625 3007.56787109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTY PEPMASS=540.447449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTY SCANS=3391 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-0006-4300090000-940cf871307b9c4cf91b MS2_EXPLAINED_INTENSITY=0.4479 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.686119079589844 5949.701171875 58.8535041809082 5189.5439453125 60.049713134765625 155489.875 60.05563735961914 115870.546875 61.60612487792969 5367.28662109375 64.27295684814453 5085.8251953125 67.05422973632812 20577.017578125 68.04951477050781 5938.55859375 69.06986236572266 9263.2412109375 70.06513977050781 816526.5 70.47409057617188 5758.08447265625 71.04915618896484 31986.521484375 71.0855484008789 59040.2421875 72.0807876586914 51979.35546875 75.21820831298828 4870.478515625 81.06990814208984 23303.86328125 82.84769439697266 4830.60546875 83.08556365966797 9727.611328125 85.07603454589844 9310.81640625 85.1011962890625 20731.75390625 86.07132720947266 8871.5244140625 88.07571411132812 20100.474609375 89.05972290039062 14363.439453125 90.05492401123047 5379.6171875 92.03137969970703 4905.8828125 93.11973571777344 5692.8720703125 95.06037139892578 43599.01953125 95.08554077148438 23282.533203125 96.42056274414062 4892.85986328125 96.8684310913086 5712.787109375 97.07613372802734 26927.78515625 97.07781982421875 4952.5517578125 97.10111236572266 8388.560546875 98.06007385253906 18801.095703125 98.09618377685547 5868.16015625 98.13615417480469 6231.60498046875 99.09172058105469 7214.2138671875 102.93816375732422 5069.71142578125 105.06980895996094 20713.71875 107.72370147705078 5296.3486328125 109.1011962890625 9901.806640625 110.2587890625 5940.4443359375 112.0869369506836 172305.3125 113.07096862792969 9959.1572265625 114.06624603271484 44637.8125 114.1026382446289 52709.578125 115.08662414550781 83747.484375 116.0706558227539 167652.90625 124.0756607055664 8829.5361328125 130.0863037109375 16278.080078125 130.0975799560547 62907.23046875 133.0859375 8440.1318359375 140.08193969726562 9313.337890625 157.01316833496094 4920.669921875 158.0924072265625 151164.3125 172.1080780029297 15176.53125 175.11410522460938 8157.7958984375 175.1189422607422 177588.84375 175.12356567382812 10854.7490234375 182.5044403076172 6765.46044921875 186.0072021484375 4883.4169921875 186.1235809326172 11099.181640625 187.10768127441406 20631.2890625 189.8571319580078 4878.76806640625 211.11888122558594 10680.359375 212.10287475585938 12637.9990234375 229.12940979003906 16466.16015625 239.26776123046875 5251.14111328125 246.156494140625 6990.28173828125 312.32598876953125 16774.8671875 315.1802978515625 12072.935546875 366.3363037109375 11490.1484375 451.4008483886719 16503.453125 469.4107971191406 35618.8984375 522.4374389648438 13377.021484375 523.4212646484375 9885.2666015625 540.4481201171875 2874395.0 540.501708984375 16885.06640625 540.5177001953125 8499.1416015625 541.4498291015625 11743.66796875 551.0355224609375 6171.248046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWTZ PEPMASS=540.447424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWTZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWTZ SCANS=3316 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-0006-5500090000-3da991091b28b6cb19d4 MS2_EXPLAINED_INTENSITY=0.5264 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.20050048828125 3690.374755859375 59.04911804199219 4667.3994140625 60.04973220825195 108612.65625 60.05055236816406 5800.6201171875 60.05565643310547 21540.357421875 62.48282241821289 3838.4697265625 63.18098068237305 3925.63232421875 64.44756317138672 3462.1826171875 65.59140014648438 3492.01025390625 67.02340698242188 3282.31396484375 67.05425262451172 33769.48828125 67.55960083007812 3572.916748046875 68.0495376586914 10835.1943359375 69.06991577148438 19770.869140625 70.06515502929688 663057.6875 70.06646728515625 6303.39794921875 71.04916381835938 13621.859375 71.08555603027344 72109.59375 72.05562591552734 5442.388671875 72.08081817626953 9844.5283203125 75.05535888671875 7147.1181640625 78.94184112548828 3171.200927734375 79.05425262451172 3952.46484375 81.03353881835938 5998.99609375 81.06993103027344 48511.4140625 83.08551788330078 21239.2421875 84.08091735839844 5877.4892578125 85.0648193359375 5233.20361328125 85.07608795166016 6439.724609375 85.10120391845703 39583.4296875 87.04410552978516 8321.8349609375 87.0791244506836 5167.94384765625 88.03933715820312 31484.1328125 89.0596694946289 17806.2734375 95.0604019165039 32071.68359375 95.0855712890625 58056.1875 97.07613372802734 22947.541015625 97.1011962890625 13044.0947265625 98.06007385253906 33187.08203125 99.45960998535156 3952.022216796875 100.05059051513672 46046.80859375 100.74071502685547 3203.32470703125 103.03892517089844 11119.1513671875 104.95996856689453 3764.37060546875 105.06977081298828 15024.9443359375 109.07606506347656 3503.11376953125 109.10128784179688 20827.732421875 110.55089569091797 3822.02001953125 111.11691284179688 7829.38427734375 112.0843734741211 4023.45751953125 112.08695983886719 148576.078125 113.05976867675781 34200.80078125 113.07103729248047 6614.91552734375 114.05499267578125 4567.056640625 115.0866470336914 70976.703125 118.39494323730469 3840.28564453125 123.11685180664062 7002.63623046875 124.0868911743164 8383.9033203125 125.07086181640625 7001.69384765625 125.13250732421875 3711.143310546875 126.87551879882812 3665.800048828125 127.08666229248047 34094.8359375 128.0706329345703 12052.2744140625 129.1023712158203 4398.29345703125 130.08631896972656 241847.09375 130.08961486816406 5681.642578125 133.0858917236328 9557.5693359375 137.1327362060547 4826.55859375 140.07064819335938 4253.63525390625 140.08192443847656 15375.7783203125 142.0859832763672 4093.871826171875 152.081787109375 24262.603515625 155.08157348632812 35639.828125 157.09718322753906 20420.68359375 158.08123779296875 18382.427734375 172.1080780029297 292126.65625 173.09217834472656 7661.3896484375 186.1239776611328 19802.609375 187.1077880859375 78932.1328125 189.13465881347656 14984.7353515625 212.1029052734375 40162.99609375 227.31240844726562 3992.244384765625 229.12953186035156 14122.314453125 235.1458740234375 4314.40625 243.1283721923828 3557.771728515625 260.7807312011719 3393.168701171875 295.2998046875 4038.230712890625 306.3840637207031 3675.953125 315.18035888671875 6649.515625 419.24267578125 4801.29541015625 419.67059326171875 3612.97509765625 444.5425720214844 3552.1123046875 460.8468933105469 3723.471435546875 474.0124816894531 3645.42626953125 483.5483093261719 4338.78564453125 502.4220886230469 3693.71826171875 522.4404296875 3904.267333984375 523.421875 4667.6240234375 540.4482421875 2028034.75 540.5015869140625 12931.0625 540.5173950195312 5031.826171875 541.4513549804688 10754.0703125 548.8348999023438 3945.2578125 562.1062622070312 4076.211669921875 570.1273193359375 3682.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU0 PEPMASS=498.38923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Asn (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU0 SCANS=3684 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001a-9600100000-bf0ff29e93f7b1f900dc MS2_EXPLAINED_INTENSITY=0.8648 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.10493469238281 2931.21240234375 55.05427932739258 9974.3349609375 55.693790435791016 2987.914794921875 56.049560546875 7033.19775390625 57.06991195678711 46726.65234375 57.50123977661133 2764.14208984375 57.61922836303711 2901.637939453125 58.073280334472656 5439.08837890625 58.80897903442383 2825.15966796875 59.049171447753906 5077.7138671875 61.07482147216797 3062.470703125 67.05422973632812 16881.689453125 68.45443725585938 3001.743408203125 69.06986999511719 15710.2880859375 70.02876281738281 59376.90234375 70.0651626586914 10334.224609375 71.03207397460938 3242.65087890625 71.0604476928711 4506.92724609375 71.08552551269531 34365.8203125 71.71806335449219 2712.16845703125 72.0888900756836 4312.04296875 73.0284652709961 4227.74365234375 79.05430603027344 8865.4384765625 81.06993103027344 24073.0234375 83.08561706542969 9189.28515625 84.04273223876953 4110.5263671875 84.04310607910156 2568.673583984375 84.04441833496094 213955.390625 84.04605102539062 5856.71240234375 85.02842712402344 5212.3701171875 85.10118865966797 25039.357421875 86.10456085205078 3409.771728515625 87.04411315917969 6415.3642578125 87.05384063720703 4798.6005859375 87.05531311035156 258026.765625 87.05707550048828 5489.23193359375 88.03933715820312 165861.359375 88.04109954833984 5703.98486328125 88.0523910522461 3662.2001953125 88.05867767333984 27167.8359375 89.04278564453125 3677.59326171875 89.05976104736328 23797.130859375 90.05496978759766 25599.494140625 91.05426788330078 5393.6865234375 91.79364776611328 3556.59033203125 95.0855712890625 34275.41015625 96.04444122314453 12097.0693359375 96.08892059326172 4566.564453125 97.10125732421875 11242.619140625 98.02383422851562 8254.2666015625 99.05534362792969 11656.7705078125 100.21141815185547 2836.69140625 102.05499267578125 102011.8125 103.03907012939453 11908.3525390625 103.05419158935547 2930.606201171875 103.07528686523438 3020.51513671875 105.06989288330078 101789.734375 106.07324981689453 6804.59619140625 109.10125732421875 11910.6025390625 111.11688232421875 5743.39794921875 112.12018585205078 2950.102294921875 113.07096862792969 17912.74609375 114.05500793457031 4801.6767578125 114.07440948486328 4832.5107421875 114.09845733642578 4025.1455078125 115.05025482177734 5546.05029296875 121.06486511230469 4939.2021484375 121.61524200439453 2761.50244140625 123.11685943603516 6013.916015625 124.03936767578125 36691.98828125 125.04273223876953 5273.55810546875 130.04991149902344 101765.9609375 131.07022094726562 3837.426513671875 133.0860137939453 13047.375 133.64700317382812 3080.301025390625 141.06585693359375 15828.5810546875 143.08157348632812 6018.98046875 144.08460998535156 3395.977294921875 148.06045532226562 291682.9375 151.14820861816406 3883.04052734375 159.0765838623047 8019.2724609375 169.0608367919922 8063.791015625 170.0448455810547 31877.9453125 177.11241149902344 8244.630859375 187.07110595703125 27030.916015625 197.75015258789062 3501.288818359375 205.0819091796875 23539.478515625 205.10104370117188 3790.225341796875 205.4079132080078 2981.927490234375 209.93418884277344 3405.252197265625 253.21621704101562 4590.1298828125 295.29931640625 18950.927734375 296.3030090332031 17674.80859375 313.3287658691406 4747.1923828125 324.3263854980469 19853.033203125 352.321044921875 42084.1953125 370.8541564941406 2958.831298828125 382.3509826660156 10702.5576171875 401.0820617675781 3069.9697265625 409.3423156738281 8182.00830078125 410.32647705078125 34162.42578125 410.3458557128906 82741.3046875 436.3614196777344 61418.375 481.36468505859375 3616.1064453125 528.0052490234375 3203.20703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU1 PEPMASS=499.37326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU1 SCANS=3656 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-001j-6900000000-4958c11d18b2ed99c0de MS2_EXPLAINED_INTENSITY=0.9604 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.91716766357422 2985.285400390625 55.05424118041992 10416.0478515625 56.04949951171875 19844.07421875 56.2943000793457 2798.814453125 56.59370803833008 3426.47265625 57.01736068725586 3273.552734375 57.06989669799805 55166.3515625 59.049110412597656 4681.2548828125 64.4100570678711 2959.2021484375 67.05424499511719 21423.216796875 67.79686737060547 3023.8974609375 68.04948425292969 8763.4599609375 68.51425170898438 2893.80810546875 69.06989288330078 15540.1357421875 70.02877044677734 8560.890625 71.08552551269531 41034.39453125 73.0284194946289 6838.65234375 75.51571655273438 3239.270263671875 77.6762466430664 3555.2998046875 79.05416870117188 5930.1552734375 81.06988525390625 25795.9765625 83.08552551269531 7676.59814453125 84.04440307617188 489668.59375 85.02833557128906 11324.2265625 85.10114288330078 20362.162109375 85.38410949707031 3583.781005859375 87.04405212402344 15809.9169921875 87.0553207397461 26533.96484375 88.03931427001953 90758.8515625 89.05970764160156 29000.0859375 89.72028350830078 3219.548095703125 90.05497741699219 8363.908203125 91.05418395996094 4607.595703125 93.06976318359375 3654.317626953125 95.04914093017578 3366.19384765625 95.08554077148438 32499.234375 96.04429626464844 6924.0458984375 97.10120391845703 11674.994140625 98.23704528808594 2819.163818359375 99.05525970458984 5527.671875 99.11663818359375 2694.175048828125 99.80357360839844 3090.847412109375 102.05274200439453 5170.2431640625 102.05496978759766 197221.078125 103.03900909423828 14396.755859375 105.06986999511719 115600.7734375 106.07307434082031 3722.50146484375 107.26013946533203 2687.742431640625 109.10115051269531 16805.54296875 110.30211639404297 2934.655029296875 111.11698150634766 3098.158935546875 111.72928619384766 2612.038818359375 113.07086944580078 4508.35009765625 113.9764175415039 3043.625 114.05500030517578 7903.216796875 114.30313110351562 3031.897705078125 117.68888092041016 3280.958251953125 121.06475830078125 6850.3046875 123.11679077148438 3908.8720703125 124.03935241699219 19090.74609375 129.5062713623047 3160.0693359375 130.0498809814453 244108.796875 130.0530548095703 5693.025390625 131.03387451171875 4317.25634765625 131.62269592285156 2669.37353515625 133.0858917236328 14201.61328125 135.08619689941406 2782.98876953125 137.1331787109375 2785.260498046875 141.0657958984375 13373.044921875 148.06040954589844 583129.0625 155.7401885986328 2795.10888671875 159.07635498046875 12539.5908203125 164.4702911376953 2974.137451171875 170.04476928710938 61092.14453125 187.07130432128906 38113.15234375 205.08187866210938 43249.4765625 237.03831481933594 3185.05712890625 253.21568298339844 4184.9453125 291.94085693359375 3137.52099609375 295.29974365234375 17366.21875 324.32586669921875 30611.068359375 352.3066101074219 3457.84033203125 352.32080078125 76969.390625 375.7664794921875 3503.03369140625 382.12762451171875 3391.59912109375 387.5799255371094 2982.93505859375 408.4716796875 2913.056640625 410.32623291015625 14949.1357421875 410.3443908691406 4733.85302734375 416.2056884765625 3263.491455078125 436.3612365722656 3317.343017578125 437.7203063964844 3007.618896484375 499.37274169921875 4216.2890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU2 PEPMASS=499.373199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU2 SCANS=2792 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-000i-9501000000-9bba5180fb9793dd565c MS2_EXPLAINED_INTENSITY=0.9348 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054229736328125 3826.03564453125 56.26082229614258 3027.67431640625 57.0699462890625 7145.2099609375 59.00233459472656 2594.5302734375 59.04924011230469 3537.774169921875 61.93157196044922 3218.120361328125 63.581539154052734 2757.64208984375 67.05426025390625 3369.9580078125 67.18321990966797 2947.03759765625 69.06986236572266 26041.861328125 71.08562469482422 7921.2470703125 72.08078002929688 61257.46875 72.08194732666016 3214.16015625 73.0284652709961 5848.71533203125 74.0134506225586 2669.98876953125 79.05428314208984 6329.20849609375 81.06996154785156 4553.73095703125 83.08555603027344 5398.31201171875 84.04441833496094 36710.51953125 86.09494018554688 5523.11279296875 86.09644317626953 342274.8125 87.04408264160156 10608.150390625 89.05973052978516 37879.16796875 91.05428314208984 4038.65478515625 95.08551025390625 4080.362548828125 102.0550765991211 10126.3671875 103.03706359863281 3144.052978515625 103.0389404296875 15725.4462890625 103.05420684814453 3762.995361328125 105.06987762451172 136682.265625 106.5828628540039 2836.784423828125 109.10135650634766 4017.105712890625 116.07073211669922 6322.67138671875 119.2078857421875 2996.01904296875 120.268310546875 2939.76318359375 121.06500244140625 7958.23876953125 130.04989624023438 15069.6884765625 133.0860595703125 12898.2255859375 147.08065795898438 3875.208984375 148.0604705810547 70095.0078125 151.25587463378906 2860.873779296875 162.076171875 36877.60546875 175.09701538085938 3710.587158203125 177.11224365234375 7989.291015625 195.68032836914062 2867.04931640625 199.12533569335938 4148.35791015625 219.45242309570312 3222.41650390625 221.13856506347656 4310.2392578125 222.15390014648438 3305.53466796875 224.03909301757812 3041.54638671875 236.72964477539062 2642.651123046875 253.21664428710938 4796.52392578125 258.0859680175781 3236.745361328125 269.15350341796875 4136.56640625 301.94085693359375 3069.23388671875 310.3104553222656 4358.92724609375 324.3261413574219 49837.11328125 326.200439453125 2939.2958984375 332.4501953125 2860.103271484375 338.3054504394531 4654.54833984375 352.321044921875 37365.328125 353.3759460449219 3047.5048828125 366.02410888671875 2891.5263671875 406.10833740234375 3492.220703125 424.8800964355469 2920.772216796875 450.1600341796875 3150.72998046875 471.5021057128906 3204.384521484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU3 PEPMASS=499.373352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU3 SCANS=3752 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-000i-9200100000-9123169e241ff7eafc14 MS2_EXPLAINED_INTENSITY=0.9617 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.97513961791992 2890.23486328125 55.054290771484375 10003.8369140625 55.920997619628906 3200.873779296875 57.0699348449707 39993.89453125 58.062705993652344 2743.110595703125 59.04912567138672 4070.09228515625 62.5303955078125 3203.23193359375 65.30786895751953 2774.912109375 67.05428314208984 12605.4833984375 69.06990814208984 11251.048828125 70.0287857055664 74339.234375 71.06045532226562 5654.1748046875 71.08555603027344 27670.75 73.02853393554688 3703.181640625 73.86707305908203 3334.65966796875 79.05430603027344 3626.96435546875 81.06998443603516 18902.91015625 83.0855712890625 7907.4599609375 84.04441833496094 23638.126953125 85.1011962890625 11699.2802734375 87.04407501220703 10659.40625 87.0553207397461 14638.0390625 88.03587341308594 5677.8876953125 88.03936004638672 992397.375 88.05255126953125 2877.872802734375 88.05878448486328 3372.489990234375 89.0597915649414 32610.794921875 90.05318450927734 4911.2548828125 90.05502319335938 155056.359375 90.976806640625 3452.654541015625 92.46353912353516 3112.492919921875 95.08560943603516 29315.412109375 96.04450988769531 6825.3046875 97.10122680664062 6479.85693359375 99.05538177490234 31800.62890625 102.0550308227539 8634.482421875 103.03903198242188 16472.4765625 105.06993103027344 113227.2109375 106.07315063476562 4675.83251953125 106.74199676513672 3184.863525390625 109.10135650634766 10892.486328125 112.30209350585938 3075.89208984375 113.07106018066406 6756.87158203125 114.05519104003906 3981.613037109375 121.06487274169922 5373.578125 123.11685943603516 4119.7939453125 123.51189422607422 2953.24755859375 124.03942108154297 62687.609375 130.0499725341797 12411.7041015625 130.3437042236328 3043.1240234375 133.08596801757812 11184.8134765625 145.06092834472656 11889.3662109375 147.0765380859375 9635.623046875 147.08035278320312 4909.8134765625 148.06057739257812 26579.873046875 155.39366149902344 3271.90087890625 159.07664489746094 20628.59375 170.04486083984375 19341.76953125 177.11227416992188 7733.72802734375 187.07142639160156 11387.4521484375 205.08216857910156 18712.73828125 223.2480926513672 3086.499267578125 253.2159881591797 5236.6171875 273.4977111816406 3170.590576171875 295.2991027832031 4845.5263671875 296.3022766113281 3718.9189453125 352.321044921875 4845.79443359375 353.32464599609375 4514.5908203125 362.3239440917969 3264.875244140625 382.33123779296875 14037.3583984375 410.32672119140625 172604.484375 410.3452453613281 13348.111328125 435.3584289550781 10415.126953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU4 PEPMASS=513.389012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU4 SCANS=3841 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-0f89-9800100000-6fdc16fb7e07cdb66406 MS2_EXPLAINED_INTENSITY=0.975 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.93543243408203 10061.375 56.04951477050781 211233.59375 57.06992721557617 71767.5 57.14649200439453 9619.8701171875 57.35171127319336 8484.21484375 59.049217224121094 11295.5791015625 60.43504333496094 8687.23828125 67.05423736572266 31842.765625 69.0699234008789 15740.5693359375 71.08550262451172 71951.2109375 73.02841186523438 25425.69140625 73.06482696533203 9368.041015625 73.77618408203125 8920.9931640625 74.68108367919922 8418.259765625 74.84818267822266 9424.15234375 77.783447265625 8228.6669921875 81.06995391845703 41562.51171875 83.08553314208984 26152.693359375 84.04442596435547 2944577.0 84.0477523803711 17584.58984375 85.02843475341797 113351.71875 85.1012191772461 36937.421875 87.0440673828125 20666.8515625 89.05972290039062 74743.8984375 90.05499267578125 118477.515625 95.08560943603516 50304.3671875 96.04442596435547 21166.482421875 97.10124969482422 11501.7236328125 102.05500793457031 2039342.625 103.03912353515625 10538.560546875 105.06978607177734 41459.77734375 109.10137176513672 11289.5888671875 116.0706787109375 228657.234375 124.03931427001953 10765.330078125 128.0706024169922 11151.4052734375 130.0499267578125 274421.65625 133.08604431152344 35330.234375 141.0658416748047 20330.611328125 142.11729431152344 9458.919921875 145.04946899414062 46347.0 148.0604705810547 468667.15625 148.7072296142578 8628.16796875 155.0816192626953 28424.47265625 156.23487854003906 8450.962890625 156.73057556152344 8259.8095703125 162.0727996826172 6740.2890625 162.0761260986328 529140.375 162.08053588867188 18071.205078125 167.60890197753906 8031.99658203125 170.04486083984375 23959.46484375 173.09213256835938 20603.205078125 176.2797088623047 9507.9892578125 176.28506469726562 8834.5361328125 177.11251831054688 16126.4443359375 190.50277709960938 8880.30859375 195.02320861816406 8496.6923828125 198.12811279296875 11381.86328125 201.0870819091797 47883.734375 215.91162109375 9279.23828125 219.09765625 61356.79296875 221.1387176513672 19064.76171875 295.2996826171875 13294.8818359375 306.8545227050781 11267.45703125 320.06719970703125 8194.6572265625 324.325439453125 9197.080078125 338.34246826171875 25580.12890625 352.32135009765625 26118.3046875 356.2314147949219 9057.5595703125 366.336669921875 123905.875 396.34710693359375 102317.15625 424.3150634765625 11493.4326171875 424.3421325683594 554047.125 425.3450012207031 10021.6767578125 485.14306640625 9207.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU5 PEPMASS=513.389047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU5 SCANS=3816 ADDUCT=[M+H]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-000t-4901000000-cb51f5d8607283347df0 MS2_EXPLAINED_INTENSITY=0.9646 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 9914.103515625 56.049503326416016 38028.83203125 57.069923400878906 58058.8984375 57.92790222167969 7124.01123046875 59.917842864990234 7259.36669921875 60.25661087036133 6209.0107421875 62.88135528564453 8092.5458984375 63.3726806640625 9118.6220703125 64.75965118408203 7123.42236328125 67.05423736572266 17893.70703125 67.171875 6744.53857421875 69.0699234008789 14481.4150390625 71.0855484008789 44076.578125 71.42240142822266 8104.4658203125 73.02838134765625 12861.2080078125 73.0647964477539 7037.36767578125 80.20623016357422 7507.67578125 81.06993865966797 11318.12109375 84.04442596435547 978011.5 85.02840423583984 33075.94140625 85.10127258300781 18205.697265625 87.04402923583984 13976.0126953125 89.05974578857422 73559.71875 89.67842102050781 8862.25390625 90.2421646118164 7280.23974609375 95.08561706542969 22491.193359375 96.04434967041016 12548.5 97.10121154785156 11621.0986328125 99.84683227539062 7684.0283203125 102.05499267578125 391161.28125 103.7885513305664 7398.28076171875 105.06982421875 38187.0390625 116.07067108154297 90116.4296875 120.21373748779297 7981.44287109375 122.56800842285156 6855.79736328125 124.7470703125 8503.7568359375 124.80695343017578 8632.5341796875 130.0499267578125 402106.8125 131.03396606445312 9874.3056640625 133.0859832763672 33474.64453125 145.04965209960938 9784.453125 148.0604705810547 1603011.125 162.07611083984375 284717.09375 163.63577270507812 7793.23193359375 170.0447540283203 12476.4658203125 173.0919952392578 17386.296875 177.11219787597656 14814.22265625 184.06048583984375 14832.8740234375 199.12525939941406 8668.5400390625 201.08705139160156 16315.8251953125 217.98838806152344 7943.8173828125 219.09765625 60383.94921875 338.3415832519531 40431.19140625 352.3206787109375 13228.6591796875 356.83477783203125 7350.78271484375 366.3367004394531 420416.46875 366.3515625 15744.5556640625 424.3429870605469 12926.458984375 513.4906616210938 8268.0849609375 520.3248901367188 8821.8916015625 520.6608276367188 7738.89208984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU6 PEPMASS=535.371094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=IFOSWHDAASELTG-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU6 SCANS=3839 ADDUCT=[M+Na]+ EXACTMASS=512.38254 FORMULA=C28H52N2O6 SPLASH=splash10-000i-3200090000-de5b369a2e091c9028d1 MS2_EXPLAINED_INTENSITY=0.3192 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991958618164 14002.8876953125 58.041412353515625 3340.781982421875 59.04926300048828 3875.747802734375 59.485679626464844 41523.19140625 66.40777587890625 3316.796142578125 69.04476165771484 12295.423828125 69.06996154785156 5415.11474609375 69.77577209472656 2831.21923828125 70.15428161621094 2957.97216796875 71.04924774169922 3638.21728515625 71.08558654785156 19684.55859375 73.02842712402344 18015.060546875 73.06481170654297 9344.0322265625 76.40656280517578 2900.041259765625 80.05448150634766 3831.653076171875 81.26299285888672 2851.956787109375 82.62547302246094 2799.755615234375 85.1012191772461 9213.1142578125 87.04409790039062 16880.46484375 89.05976104736328 83008.0859375 92.67559814453125 2782.408935546875 95.0856704711914 4272.7958984375 97.10103607177734 5263.14990234375 103.03900146484375 11515.4755859375 103.07537078857422 3793.25830078125 103.7808837890625 2565.787353515625 105.06991577148438 43550.52734375 110.07140350341797 16787.259765625 117.09125518798828 6510.17529296875 121.06492614746094 8495.427734375 133.08604431152344 46490.10546875 140.73483276367188 2856.640625 148.45932006835938 3040.78369140625 152.03201293945312 6801.78564453125 155.09906005859375 4436.1416015625 156.387451171875 2943.35693359375 164.74798583984375 2927.202392578125 170.0424346923828 9116.8935546875 176.7493896484375 2708.48046875 177.1121826171875 24828.728515625 184.05784606933594 3930.806640625 198.18789672851562 3216.180419921875 199.1253662109375 4475.306640625 221.13833618164062 12016.955078125 265.16473388671875 5933.84814453125 386.973876953125 3530.880615234375 406.248779296875 3732.8798828125 446.32403564453125 13167.2490234375 464.3345947265625 10748.494140625 535.371826171875 771002.125 535.5018920898438 11906.8955078125 536.3754272460938 6246.74169921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU7 PEPMASS=512.40448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Gln (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C28H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)30-23(2)27(34)31-24(28(35)36)21-22-25(29)32/h23-24H,3-22H2,1-2H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=MEQZPPQTKDEHKD-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU7 SCANS=3966 ADDUCT=[M+H]+ EXACTMASS=511.39852 FORMULA=C28H53N3O5 SPLASH=splash10-000i-9300200000-872fab4dc78cd19e5a04 MS2_EXPLAINED_INTENSITY=0.9717 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.71072006225586 2509.517333984375 55.05423355102539 11785.3193359375 55.52900695800781 3120.885009765625 57.06990432739258 111451.5703125 57.07081985473633 4832.5224609375 59.04916000366211 6031.59033203125 60.467872619628906 2932.806396484375 67.05422973632812 41506.01953125 69.03021240234375 3201.036376953125 69.06985473632812 25287.5859375 70.02874755859375 215113.453125 70.06513214111328 21996.529296875 71.06041717529297 11461.66015625 71.08552551269531 83167.046875 73.02841186523438 9938.15234375 73.03958129882812 4037.02978515625 73.06483459472656 3792.606201171875 74.62362670898438 3587.83447265625 79.0542221069336 6946.29345703125 81.06987762451172 51199.82421875 83.08554077148438 34558.26953125 84.04438018798828 4712.8544921875 84.08075714111328 13018.3359375 85.10118865966797 46570.20703125 87.04407501220703 20880.208984375 87.0507583618164 4610.84375 87.0552978515625 1069722.625 87.05883026123047 7056.0732421875 87.56689453125 3515.954345703125 87.75550079345703 3308.0283203125 88.03929901123047 31163.1328125 88.07559967041016 4127.9033203125 89.05970001220703 44966.8203125 95.08554077148438 70534.5625 96.04443359375 30682.818359375 96.09822082519531 2585.526611328125 96.14514923095703 3118.2197265625 97.10118865966797 32740.259765625 98.0237045288086 17898.2578125 99.05531311035156 29963.326171875 102.05500030517578 10698.9150390625 103.03895568847656 41781.79296875 103.07546997070312 4930.61962890625 104.07061004638672 139432.546875 105.06980895996094 6644.04541015625 105.1591567993164 3451.22509765625 109.10124969482422 31069.83984375 109.1875 2838.946044921875 111.11687469482422 16406.935546875 113.07095336914062 77915.7421875 115.05026245117188 37177.0390625 115.08650970458984 5543.25537109375 122.90229034423828 3320.8818359375 123.05541229248047 7258.60107421875 123.11688232421875 22796.01171875 124.03934478759766 111480.5859375 125.1324691772461 12683.78125 129.1023712158203 4226.6865234375 131.75827026367188 2994.44384765625 133.08583068847656 19758.001953125 137.13259887695312 13965.8740234375 139.148193359375 4569.9072265625 141.06582641601562 29361.642578125 143.08154296875 25999.70703125 146.0659942626953 3469.4560546875 151.1483612060547 4909.8115234375 151.74612426757812 3107.408935546875 155.09933471679688 3106.857177734375 155.6042938232422 2793.8212890625 159.07640075683594 8030.6640625 166.32337951660156 3160.154052734375 169.0606231689453 6396.96728515625 173.092041015625 8513.447265625 177.1120147705078 9470.466796875 178.63685607910156 2989.158447265625 183.07667541503906 9770.8984375 184.0605010986328 16406.2421875 192.19546508789062 3594.707275390625 199.12486267089844 4190.22216796875 201.0869903564453 47307.66796875 218.11337280273438 12942.677734375 221.1383056640625 8465.552734375 243.2545166015625 3744.570556640625 253.8842010498047 3251.887451171875 258.35595703125 3044.03857421875 275.27349853515625 4586.91162109375 275.3517761230469 3218.7978515625 277.2893371582031 14669.328125 293.28387451171875 18445.94140625 295.29949951171875 97815.5078125 312.3259582519531 25056.849609375 313.3104248046875 3753.8193359375 314.8897705078125 3807.813720703125 326.3898620605469 2938.498291015625 327.20135498046875 3553.913818359375 355.3568115234375 4002.864501953125 360.3505859375 3043.318359375 360.8678894042969 3221.677978515625 361.03509521484375 3316.863525390625 381.3475341796875 55954.05859375 389.3081970214844 2712.715576171875 391.332763671875 3314.96728515625 403.5580749511719 3001.18359375 409.34234619140625 325915.4375 435.3580017089844 197152.703125 494.39569091796875 16207.1728515625 495.3804016113281 11749.6962890625 511.7625427246094 3315.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWU8 PEPMASS=512.404846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Gln (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWU9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWU9 SCANS=3659 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-001i-7900000000-a4c7052bad704591bc15 MS2_EXPLAINED_INTENSITY=0.9305 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 7674.8837890625 56.04955291748047 10762.0498046875 57.06991958618164 32708.412109375 62.260833740234375 3241.2734375 62.455291748046875 2696.205322265625 65.64435577392578 2864.438720703125 67.05419921875 17962.861328125 67.67638397216797 2961.965087890625 69.0699462890625 8631.0615234375 70.4891128540039 2978.70751953125 71.08551025390625 23780.39453125 71.88838195800781 3396.5908203125 73.869384765625 2871.00146484375 79.98235321044922 3231.24755859375 81.0699234008789 11118.8544921875 83.06039428710938 83602.7734375 83.0855941772461 8043.0234375 84.04310607910156 3751.387939453125 84.0444107055664 313317.28125 84.08086395263672 4757.31689453125 85.10115814208984 8993.1455078125 89.05987548828125 3734.126220703125 95.08550262451172 14917.8857421875 97.10125732421875 9407.3251953125 101.07098388671875 31708.658203125 102.0549087524414 14864.91015625 102.52098846435547 2739.455322265625 109.10128784179688 10563.4130859375 111.11689758300781 4770.1171875 120.82367706298828 3261.47705078125 129.0658721923828 120938.0 130.0476837158203 4346.359375 130.04989624023438 365137.59375 130.0530548095703 7586.42626953125 147.0460662841797 2863.44677734375 147.07643127441406 106649.0625 164.37213134765625 2700.92333984375 207.75927734375 3057.889892578125 295.3000183105469 13694.9814453125 307.0727844238281 2820.587158203125 312.3262634277344 19129.6171875 334.5698547363281 3089.365478515625 383.3288269042969 3171.278076171875 406.6469421386719 2735.281494140625 416.5870361328125 2837.16943359375 423.35791015625 6602.15869140625 424.3412170410156 4036.55224609375 441.336669921875 4255.97021484375 441.3691711425781 30360.865234375 441.40582275390625 4627.7001953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUA PEPMASS=441.367959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Gly (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUB SCANS=3119 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-000i-9002000000-38a44d7b826da7763bb0 MS2_EXPLAINED_INTENSITY=0.8425 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.80958938598633 2858.04541015625 55.999332427978516 2728.300537109375 56.71244430541992 2520.474853515625 57.582767486572266 3203.66015625 60.03524398803711 2592.566162109375 68.10807800292969 2918.102294921875 69.06995391845703 11165.40234375 85.10137176513672 3266.990234375 86.0946273803711 5805.912109375 86.09507751464844 2425.826904296875 86.09647369384766 332929.4375 89.05985260009766 4044.91748046875 95.08560943603516 3256.010498046875 111.99754333496094 3066.170166015625 112.92537689208984 3214.669677734375 121.34762573242188 2834.229248046875 123.23754119873047 3049.789306640625 125.34867095947266 2838.719970703125 133.79861450195312 2952.11474609375 141.29168701171875 2758.05224609375 141.84434509277344 2757.03271484375 143.77281188964844 2858.30908203125 158.1206512451172 3132.69970703125 178.28257751464844 2808.408203125 178.67770385742188 2889.992919921875 181.75372314453125 3089.537353515625 203.1575164794922 2603.24951171875 213.2493133544922 2649.42236328125 324.3263244628906 46360.34375 329.9383850097656 3230.25830078125 352.3209533691406 36315.41015625 412.7347717285156 2760.388916015625 441.3729248046875 3636.75634765625 441.4063720703125 3566.3349609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUC PEPMASS=521.405273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUC SCANS=3227 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-03di-3900120000-3a2a60f34db60de3faef MS2_EXPLAINED_INTENSITY=0.824 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 4814.08447265625 57.06991958618164 9244.087890625 57.921112060546875 2975.52685546875 57.93391036987305 12335.0126953125 59.04917907714844 6495.05126953125 59.26142120361328 3077.56298828125 59.38962173461914 3130.6220703125 60.81757354736328 2831.9736328125 67.05419158935547 3934.9375 68.04955291748047 3485.8828125 69.04474639892578 12678.533203125 69.06991577148438 6126.31201171875 70.7228012084961 2751.373046875 71.08553314208984 4044.1162109375 73.0284423828125 7127.1640625 77.89910888671875 2825.611083984375 79.05420684814453 8825.1298828125 79.7432632446289 2620.7724609375 80.58016204833984 2661.937744140625 81.04475402832031 6348.35498046875 81.06989288330078 4961.048828125 83.06038665771484 86169.0390625 83.0619888305664 4309.6748046875 83.08556365966797 5079.47509765625 85.47415924072266 2760.660400390625 85.71260070800781 3384.649169921875 87.0440673828125 10368.9365234375 89.05973815917969 38658.0546875 90.92274475097656 2596.8173828125 91.0544204711914 3591.002197265625 93.04473876953125 60616.1171875 95.06038665771484 29690.87109375 95.8957748413086 2926.943115234375 96.162109375 2864.9951171875 96.41566467285156 3020.082275390625 97.10101318359375 3904.310791015625 103.0389404296875 23200.806640625 105.0374755859375 3247.018310546875 105.06988525390625 137399.34375 105.25291442871094 2853.201416015625 106.07321166992188 9715.392578125 110.07130432128906 627289.125 111.05536651611328 3736.15673828125 113.33123016357422 2979.265380859375 113.87492370605469 2870.82421875 118.08309936523438 3417.5751953125 120.1991958618164 2838.560791015625 120.25743103027344 3237.588134765625 121.06491088867188 9920.5576171875 121.1013412475586 3045.17724609375 126.07709503173828 2725.332275390625 127.42176818847656 3145.2265625 133.08587646484375 23984.4296875 133.4423828125 3063.128662109375 134.08914184570312 3631.743896484375 136.08688354492188 3080.25927734375 145.91477966308594 2938.97314453125 147.08045959472656 6961.654296875 156.07664489746094 4050.28955078125 177.11219787597656 11035.98828125 207.0758056640625 2986.899169921875 209.10342407226562 6083.85400390625 221.13856506347656 3751.852783203125 227.11398315429688 15514.1748046875 253.2161865234375 6157.77685546875 269.5861511230469 3163.58740234375 290.3111877441406 3359.393798828125 319.2803649902344 2959.25732421875 329.42681884765625 3530.810302734375 377.1621398925781 3522.591796875 404.3634338378906 64355.16796875 432.3582763671875 111249.8515625 450.3688049316406 10701.1943359375 503.39459228515625 13780.0625 521.4060668945312 199275.359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUD PEPMASS=521.405212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUD SCANS=3566 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-03di-2900220000-e0916db94abcca98a88d MS2_EXPLAINED_INTENSITY=0.857 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049495697021484 24158.244140625 57.06990432739258 16566.62890625 57.93393325805664 38014.5234375 59.049171447753906 5241.31103515625 67.0542984008789 4927.89111328125 67.5031509399414 4234.6220703125 67.99320220947266 3455.135009765625 68.04947662353516 15599.2578125 69.04475402832031 15335.2900390625 69.06989288330078 6326.99609375 70.2682113647461 3573.224853515625 71.0855484008789 15372.2548828125 77.03873443603516 3915.080810546875 79.05422973632812 5371.8515625 81.04473114013672 25277.048828125 81.0699462890625 4855.4443359375 82.0525894165039 13167.181640625 83.0604019165039 337648.34375 83.08561706542969 5159.41455078125 85.10123443603516 4502.22509765625 87.04414367675781 15661.6552734375 89.05973815917969 26676.328125 93.04475402832031 248545.734375 93.06987762451172 4919.728515625 95.05842590332031 3660.60546875 95.0588607788086 2285.400146484375 95.0604019165039 124890.1328125 97.91248321533203 3634.57958984375 103.03900146484375 24688.833984375 103.05423736572266 4098.36376953125 105.06987762451172 109769.4609375 106.07324981689453 4750.2265625 106.6598892211914 3811.794921875 110.06632995605469 20539.017578125 110.07129669189453 3013746.0 110.07785034179688 6246.263671875 110.07918548583984 4741.58837890625 111.05538177490234 10904.9873046875 114.36268615722656 3857.546630859375 115.86768341064453 3159.781982421875 121.03982543945312 4577.75390625 121.71864318847656 3871.30322265625 133.08604431152344 14288.328125 135.7761993408203 3912.051513671875 136.08705139160156 15800.251953125 138.06637573242188 7656.21728515625 147.08035278320312 4081.115966796875 156.0767059326172 18605.126953125 156.16619873046875 3368.3671875 162.03721618652344 3601.770751953125 163.37522888183594 3703.30908203125 164.08189392089844 5703.83203125 177.1121826171875 8900.5107421875 181.10842895507812 20485.865234375 203.0826873779297 4115.244140625 209.10328674316406 26924.205078125 227.1139373779297 60068.66015625 227.314208984375 3703.48291015625 251.47506713867188 3932.07177734375 253.2157440185547 5901.259765625 313.9333801269531 4128.70166015625 335.2816162109375 3993.0625 342.8011169433594 3962.482177734375 346.28857421875 3837.041259765625 388.3687438964844 11630.455078125 404.363525390625 273457.625 432.35833740234375 531629.8125 450.3689880371094 13871.11328125 503.39520263671875 44619.40625 521.386962890625 13159.361328125 521.4059448242188 712622.625 522.4094848632812 6409.96044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUE PEPMASS=497.430413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUE SCANS=4491 ADDUCT=[M+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-000i-9000000000-4a0929d7a5848c1041cf MS2_EXPLAINED_INTENSITY=0.956 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069950103759766 102302.2421875 57.1297607421875 33469.30859375 60.06949996948242 28404.91015625 61.71018600463867 31540.6875 61.98094177246094 29713.58203125 62.71845245361328 29001.71484375 63.01594543457031 29961.486328125 67.05431365966797 41804.296875 69.06990051269531 144887.609375 71.08560180664062 79172.7734375 72.90496826171875 29216.720703125 74.90637969970703 32885.45703125 77.72666931152344 34199.265625 78.75763702392578 29215.39453125 80.68621826171875 27337.744140625 81.06986236572266 37661.546875 83.0059585571289 26739.490234375 83.0855484008789 39308.90625 85.10124969482422 39998.1796875 85.6343765258789 29581.177734375 86.0929946899414 176370.890625 86.09382629394531 73731.6796875 86.09646606445312 22196184.0 86.0998764038086 149751.140625 87.09986877441406 47475.3046875 90.0550537109375 151121.34375 95.08549499511719 39810.484375 97.74029541015625 27600.453125 120.40770721435547 32286.69140625 135.1039581298828 34345.76171875 137.3043975830078 30321.05859375 156.6905059814453 34509.7734375 168.81201171875 31991.640625 199.23709106445312 29106.0859375 200.1280517578125 28402.59375 203.13919067382812 160971.765625 205.8985137939453 30514.380859375 239.5775909423828 29995.119140625 278.8895568847656 30390.462890625 279.36981201171875 28790.705078125 308.9691162109375 32212.763671875 380.3725891113281 39887.390625 380.3887939453125 2005972.875 380.40447998046875 62896.15625 408.365478515625 49480.87109375 408.3836975097656 2362419.75 438.5160217285156 30412.83203125 493.6294250488281 32443.75390625 497.7499084472656 31084.30859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUF PEPMASS=497.430644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUF SCANS=4641 ADDUCT=[M+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-00di-9001000000-de6b5fd2e42b0f65de10 MS2_EXPLAINED_INTENSITY=0.9632 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03860855102539 9239.30078125 53.83363342285156 5435.68212890625 54.80678939819336 6665.6845703125 55.05427551269531 381913.71875 55.05493927001953 3465.887939453125 56.04951858520508 11565.095703125 57.044883728027344 6220.619140625 57.05735397338867 41257.5546875 57.06989669799805 18737.435546875 67.05424499511719 12643.2294921875 67.09647369384766 5118.20947265625 68.34554290771484 5708.32470703125 69.06989288330078 17340.712890625 71.0855484008789 14321.31640625 72.07669067382812 7804.35693359375 72.07819366455078 35975.1015625 72.08079528808594 5645931.0 72.0830078125 10438.427734375 72.0834732055664 41649.8125 72.08412170410156 10083.55859375 73.06488037109375 8938.2802734375 78.31454467773438 6885.1689453125 81.0699462890625 6755.66259765625 85.85623931884766 6694.341796875 86.09391021728516 6579.0693359375 86.09646606445312 219148.40625 86.09812927246094 9307.8974609375 90.20764923095703 6523.85791015625 94.15457916259766 5662.7587890625 95.08552551269531 10301.50390625 102.05499267578125 11039.4306640625 103.03887939453125 6677.3056640625 103.94425964355469 7187.67919921875 104.06739044189453 7660.8291015625 104.0706558227539 403001.625 140.66163635253906 6863.404296875 151.5679473876953 5557.71337890625 152.4950714111328 5419.91845703125 178.83485412597656 5600.30224609375 202.6177215576172 6412.21826171875 203.13905334472656 12782.9755859375 210.32086181640625 6592.98779296875 218.36744689941406 5544.91552734375 227.31668090820312 6412.31787109375 256.0640869140625 5837.732421875 262.53741455078125 6100.9052734375 286.91497802734375 5658.89990234375 289.94403076171875 6657.13916015625 293.309814453125 5680.47216796875 343.9645690917969 6111.5556640625 366.3730773925781 439421.8125 371.0567626953125 6108.87939453125 380.388427734375 22614.0625 394.3507995605469 11438.6865234375 394.3680419921875 492037.5 408.3833923339844 20145.763671875 408.56402587890625 6833.12939453125 433.9989013671875 6304.162109375 515.2747192382812 6395.58984375 526.6340942382812 6199.10986328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUG PEPMASS=514.45697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUG SCANS=4327 ADDUCT=[M+NH3+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-0uxr-2907000000-7efe55cb8b0bfcb2e477 MS2_EXPLAINED_INTENSITY=0.93 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.66463088989258 2707.133056640625 57.069950103759766 10683.65625 65.09666442871094 3178.794189453125 67.05430603027344 3135.90576171875 69.62714385986328 2979.685791015625 70.91380310058594 2767.1884765625 71.08555603027344 13699.626953125 71.18009948730469 2841.267822265625 72.08082580566406 3916.296875 73.02843475341797 5329.8095703125 74.20219421386719 2867.286376953125 78.34770965576172 2898.656005859375 84.04440307617188 4820.8037109375 85.87493133544922 3123.8291015625 87.04411315917969 5665.33740234375 87.92005157470703 2773.68994140625 89.05970764160156 28731.53125 89.12567138671875 3069.380126953125 90.06317901611328 3456.8046875 95.0855941772461 5868.94140625 103.03904724121094 5329.28369140625 104.07061767578125 341463.6875 105.06985473632812 14764.154296875 133.0860595703125 12314.638671875 133.86952209472656 2992.09716796875 138.1920623779297 2862.192138671875 142.7255401611328 3511.013671875 171.60984802246094 2824.588134765625 175.10768127441406 14450.7548828125 177.1123809814453 4912.60693359375 182.08213806152344 2984.352783203125 187.2399444580078 3214.37060546875 221.75242614746094 3647.0576171875 238.08682250976562 3087.9697265625 307.7344665527344 2683.372314453125 320.7833557128906 3064.83251953125 338.3417663574219 27385.1015625 366.3213195800781 6033.28515625 366.32550048828125 5019.357421875 366.33660888671875 315399.75 469.4007263183594 11429.228515625 471.39129638671875 3111.873779296875 514.4138793945312 3170.090576171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUH PEPMASS=512.441223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUH SCANS=3112 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-003r-9500220000-96071ac985c2ef0dda80 MS2_EXPLAINED_INTENSITY=0.822 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 3309.896240234375 56.04952621459961 7008.00732421875 56.93790054321289 7147.05126953125 57.06999206542969 6943.13623046875 58.75770568847656 2921.8037109375 66.49253845214844 2832.453369140625 67.05426025390625 7121.9814453125 68.75435638427734 3600.742919921875 69.06989288330078 6339.22802734375 70.06517028808594 7616.8359375 70.98239135742188 3082.594970703125 71.08550262451172 6214.0634765625 74.22550201416016 2813.57568359375 84.08082580566406 518818.34375 84.92623901367188 2728.202880859375 89.05974578857422 17261.69921875 90.4380111694336 2921.391845703125 101.1073989868164 6441.38525390625 105.0698471069336 9206.7578125 107.00463104248047 3390.522705078125 109.44590759277344 2902.986572265625 109.51241302490234 3252.588134765625 111.09175872802734 4245.52099609375 112.07567596435547 8144.0205078125 124.13423919677734 3034.0830078125 129.102294921875 323259.6875 130.0862274169922 2973.726806640625 133.08595275878906 11624.453125 139.45626831054688 2973.363525390625 161.04776000976562 3098.274169921875 177.1122589111328 3333.3662109375 181.56411743164062 2779.736083984375 184.26527404785156 2769.89208984375 218.14979553222656 7242.83984375 242.70008850097656 3249.7109375 280.8011474609375 3615.693359375 295.1946716308594 2969.40380859375 341.1233215332031 3058.683349609375 341.6667175292969 2802.27734375 391.5586242675781 3415.391357421875 405.38397216796875 15648.4501953125 423.3759460449219 4336.38134765625 423.39447021484375 97316.203125 441.4051513671875 10174.14453125 445.46392822265625 3077.952392578125 494.4317932128906 4790.48291015625 495.4176330566406 3334.687255859375 512.4421997070312 164538.421875 512.4674072265625 5082.5048828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUI PEPMASS=512.441284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUI SCANS=3427 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-003r-9500120000-a36738d56db7d9472502 MS2_EXPLAINED_INTENSITY=0.8426 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04484176635742 3630.955322265625 55.05423355102539 4402.197265625 56.04949188232422 27952.896484375 56.172542572021484 3038.613525390625 56.93792724609375 20895.904296875 57.06991195678711 20395.86328125 59.42695236206055 3193.301513671875 59.60737991333008 2926.126953125 67.05425262451172 19844.357421875 68.0264892578125 3112.134521484375 69.06989288330078 15730.45703125 69.14086151123047 3079.837646484375 69.87873077392578 2737.052001953125 70.0651626586914 8424.7158203125 70.73169708251953 2832.027587890625 70.91158294677734 3546.168212890625 71.0855484008789 14481.7919921875 73.41854858398438 3684.537109375 74.3535385131836 3384.263427734375 74.35832214355469 3400.6953125 77.25049591064453 3360.23291015625 83.0855484008789 4776.42236328125 84.04435729980469 4541.7802734375 84.06103515625 3715.905517578125 84.07954406738281 34297.15625 84.0807876586914 1538182.125 84.08417510986328 10342.5625 84.44697570800781 3081.725830078125 85.06476593017578 3915.71337890625 87.04407501220703 5242.62353515625 87.46817016601562 2862.5673828125 89.05972290039062 13895.0341796875 93.07002258300781 4252.59228515625 94.06523895263672 4029.116455078125 95.08567810058594 7579.2490234375 100.1834945678711 2900.500244140625 101.10733795166016 24913.806640625 105.06993103027344 9988.90625 105.53807830810547 2869.1865234375 111.09169006347656 18319.9375 112.07573699951172 19153.71875 129.099853515625 14905.7412109375 129.10226440429688 951231.3125 130.0863037109375 12017.84765625 133.0859832763672 9009.0009765625 142.66812133789062 3400.964111328125 147.11257934570312 4063.26953125 155.1179962158203 4347.330078125 166.72596740722656 3413.4677734375 176.42617797851562 3358.67578125 177.11216735839844 6032.4130859375 179.25904846191406 3179.18408203125 201.12339782714844 8600.1796875 212.33908081054688 3012.471435546875 218.1500244140625 15154.6591796875 230.9049835205078 3070.45361328125 235.22299194335938 3365.79638671875 273.3902587890625 2965.62158203125 284.97174072265625 3027.306884765625 312.6999816894531 3230.440673828125 317.90264892578125 3443.579833984375 337.3309631347656 3783.66162109375 353.32269287109375 3336.339111328125 378.3729553222656 4096.2783203125 405.3839416503906 32312.146484375 423.3757019042969 7277.974609375 423.39447021484375 247801.390625 423.4133605957031 4109.17626953125 441.4047546386719 11016.1572265625 466.43756103515625 3726.052490234375 494.431640625 13417.16796875 495.41607666015625 8929.326171875 512.3782348632812 22593.115234375 512.442138671875 378085.8125 542.4476928710938 3882.724609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUJ PEPMASS=531.414744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUP SCANS=3814 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-014i-6101900000-21c6753715827cd57c57 MS2_EXPLAINED_INTENSITY=0.8508 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.931495666503906 21619.609375 52.860923767089844 2705.026611328125 55.05427169799805 3613.535888671875 56.049522399902344 30682.78515625 57.03360366821289 4983.74951171875 57.06991958618164 15879.7158203125 58.06517028808594 51050.6171875 67.05422973632812 5835.88232421875 67.3910903930664 2668.8720703125 69.06993865966797 7400.4794921875 70.065185546875 29170.53125 71.08553314208984 13925.6796875 73.01930236816406 3012.705078125 73.0284652709961 3678.53662109375 73.62411499023438 2950.488037109375 74.06006622314453 39005.71484375 79.4440689086914 3127.28466796875 82.06517791748047 8102.7099609375 84.04442596435547 18579.220703125 84.08080291748047 7765.37890625 85.1012191772461 4162.1689453125 88.03942108154297 6343.12451171875 89.05974578857422 8790.4912109375 89.51227569580078 2973.734130859375 95.08564758300781 7435.59814453125 99.09172821044922 4970.54052734375 103.03892517089844 5914.7998046875 115.91513061523438 3509.171630859375 116.07073974609375 17898.388671875 118.32247161865234 2826.24462890625 127.08672332763672 7916.81884765625 131.4235076904297 3135.119384765625 134.36117553710938 2869.180419921875 143.99806213378906 2839.168212890625 145.09719848632812 2644.9873046875 147.41978454589844 2758.028564453125 149.37930297851562 2767.7568359375 153.46351623535156 2845.773193359375 169.97056579589844 3182.0634765625 173.09226989746094 5655.61328125 177.8823699951172 2935.476318359375 190.39602661132812 3087.41357421875 213.33343505859375 2742.775146484375 219.73681640625 2818.484130859375 231.0196075439453 3163.521728515625 234.34521484375 2948.749267578125 236.6472930908203 3003.654541015625 240.4541778564453 2952.73583984375 262.8075256347656 2771.537109375 285.821044921875 3216.25927734375 289.1524963378906 3346.911376953125 308.8802185058594 2965.95947265625 322.34710693359375 3835.9765625 329.6025695800781 2571.24853515625 333.6117248535156 2818.783935546875 334.346923828125 3533.455322265625 350.3417663574219 18284.16015625 352.3211669921875 13465.0927734375 368.3520812988281 3378.566650390625 421.3792419433594 3516.181396484375 437.3813171386719 3005.980224609375 467.3402099609375 3676.91015625 467.38427734375 386693.25 467.406005859375 6826.2255859375 471.9287414550781 3185.691650390625 485.3612976074219 3352.252197265625 485.3822021484375 7612.2333984375 508.60528564453125 3338.259033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUQ PEPMASS=485.394012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Thr (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUQ SCANS=4124 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-0ik9-9601000000-5b7424db8c94fb0931bc MS2_EXPLAINED_INTENSITY=0.9583 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.66334533691406 3411.601318359375 51.931514739990234 5221.90185546875 55.05427169799805 5054.64306640625 56.04948806762695 11049.6298828125 57.06989669799805 37544.50390625 57.764705657958984 3427.6513671875 58.06510925292969 8262.3896484375 60.044403076171875 997084.9375 60.046024322509766 5636.22900390625 60.04631423950195 5756.1025390625 61.1457633972168 3399.736328125 64.50975799560547 2780.771240234375 65.7433090209961 3119.99951171875 66.14867401123047 3086.988037109375 66.31749725341797 2894.697998046875 66.67200469970703 3156.39990234375 67.05419158935547 18818.474609375 68.04953002929688 9098.005859375 69.06988525390625 10608.0615234375 69.39002227783203 3003.717041015625 70.02874755859375 11150.330078125 70.06507110595703 3165.33203125 70.8563232421875 2880.15625 71.08555603027344 21586.8046875 74.05897521972656 2208.148193359375 74.06002807617188 113750.15625 75.03379821777344 3204.6201171875 76.09217834472656 2928.867919921875 81.0698471069336 12118.51953125 83.08549499511719 5873.92578125 84.08069610595703 3972.35400390625 84.09452819824219 3093.832275390625 85.07597351074219 9783.1796875 85.10118103027344 18310.59765625 86.06006622314453 2998.560302734375 89.05972290039062 10922.3212890625 90.91856384277344 3106.7138671875 93.05634307861328 4226.36767578125 95.08555603027344 19622.001953125 95.59264373779297 3078.32275390625 97.10123443603516 4282.56884765625 102.05492401123047 9033.685546875 104.07058715820312 784637.5 108.2072982788086 2709.290771484375 109.10114288330078 6895.73876953125 111.14662170410156 2794.19970703125 112.69146728515625 2745.79736328125 113.07093048095703 28965.55078125 114.05500793457031 5330.22998046875 119.78416442871094 3585.24853515625 131.08145141601562 7158.4736328125 141.06590270996094 5909.47412109375 144.2259521484375 2894.2060546875 148.16453552246094 2778.842529296875 159.0765838623047 3634.044189453125 169.8807830810547 2860.35205078125 173.09202575683594 20274.87890625 191.1025848388672 51114.4296875 208.49070739746094 3377.592041015625 231.49635314941406 2919.656982421875 262.4495544433594 3234.239501953125 336.3260498046875 24769.673828125 352.32135009765625 3619.70263671875 354.33660888671875 52593.5390625 364.32098388671875 9382.8349609375 368.3524169921875 11893.7607421875 382.33148193359375 185259.71875 396.34722900390625 19322.38671875 407.3634033203125 7015.73583984375 435.35736083984375 4915.8125 467.3841857910156 122518.3046875 483.77197265625 3011.103515625 485.3819580078125 11824.1025390625 508.3877258300781 3031.22607421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUR PEPMASS=507.376007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Thr (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUR SCANS=3813 ADDUCT=[M+Na]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-0a4i-1100090000-24354c1793cca060eac0 MS2_EXPLAINED_INTENSITY=0.1386 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.375118255615234 45765.14453125 57.24041748046875 2761.632568359375 61.47616195678711 3012.406494140625 65.52153015136719 3558.328125 66.10724639892578 2705.32080078125 67.05426025390625 3282.2880859375 69.04475402832031 9407.8701171875 72.07139587402344 2838.643310546875 74.51030731201172 2651.202392578125 80.72044372558594 2940.619140625 81.1987533569336 2834.91259765625 87.044189453125 5087.71240234375 88.2774887084961 3189.316650390625 89.05977630615234 18880.3203125 89.3001708984375 3092.40673828125 93.03651428222656 3308.77734375 96.41471099853516 3114.146240234375 96.73881530761719 3024.747314453125 103.03901672363281 4515.11474609375 105.0699234008789 19030.833984375 105.75841522216797 3004.303466796875 107.86358642578125 2461.683349609375 112.03689575195312 9763.2353515625 121.06843566894531 3199.13330078125 124.03697204589844 3772.544677734375 129.49954223632812 2834.097900390625 131.08819580078125 2740.66552734375 133.0859375 7387.6083984375 135.80865478515625 2942.55908203125 137.58006286621094 2993.822509765625 158.55921936035156 2675.998046875 175.96556091308594 3066.033447265625 183.62290954589844 2867.82470703125 195.0740509033203 38536.734375 197.4497833251953 2705.84521484375 202.64462280273438 2944.931884765625 205.04055786132812 3511.677001953125 248.8968048095703 2934.44775390625 348.5866394042969 2716.422607421875 371.162353515625 3221.79736328125 418.32965087890625 7536.71728515625 436.34014892578125 5868.66015625 461.3133239746094 3352.8525390625 489.36669921875 13977.927734375 507.3288269042969 5205.1708984375 507.351318359375 6090.51953125 507.3768310546875 832695.625 507.4702453613281 4910.8525390625 508.38055419921875 3119.108642578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUS PEPMASS=467.38382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Thr (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H55N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(38)36-27(2)33(39)37-31(34(40)41)25-28-26-35-30-23-21-20-22-29(28)30/h20-23,26-27,31,35H,3-19,24-25H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)/t27-,31-/m0/s1 INCHIAUX=NVYXCIWTKNLRGW-DHIFEGFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUT SCANS=4187 ADDUCT=[M+H]+ EXACTMASS=569.41926 FORMULA=C34H55N3O4 SPLASH=splash10-0a59-0900200000-a85255cd25242629766a MS2_EXPLAINED_INTENSITY=0.9672 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05424499511719 11740.5244140625 67.06640625 3448.55224609375 69.00936889648438 3749.1025390625 69.0698471069336 5825.4052734375 70.06514739990234 7111.41064453125 71.08552551269531 31899.388671875 72.08069610595703 5296.91650390625 73.02842712402344 3484.82958984375 80.9975814819336 3581.951171875 81.0698471069336 12077.6240234375 83.08550262451172 6294.0244140625 84.04437255859375 4954.8740234375 85.1011962890625 20184.92578125 87.04400634765625 5533.10595703125 88.03929138183594 8946.748046875 88.85379028320312 3009.31298828125 89.05973052978516 41910.87109375 90.05500793457031 3839.453125 91.05422973632812 3276.9306640625 93.51622772216797 3282.030517578125 95.0855484008789 14512.166015625 97.10114288330078 9011.5810546875 97.81282806396484 3240.769775390625 103.03897857666016 10651.86328125 105.06977844238281 3313.746337890625 107.36923217773438 3425.051513671875 111.96221160888672 3448.960693359375 115.05427551269531 58447.1015625 117.05732727050781 48462.3125 117.06982421875 7944.03271484375 118.06510162353516 36167.28515625 122.41131591796875 3941.380615234375 129.10220336914062 7610.40673828125 130.06185913085938 4888.03173828125 130.06512451171875 310767.09375 132.08078002929688 599086.5 133.0860137939453 18521.953125 140.04957580566406 3842.798828125 140.7342529296875 3529.310546875 142.06512451171875 127016.1328125 142.06788635253906 2076.11669921875 143.07298278808594 9105.4423828125 144.0807647705078 61702.55859375 146.06004333496094 62778.0234375 147.49888610839844 3477.5029296875 154.3411407470703 3313.28173828125 158.0836639404297 11743.9541015625 158.09617614746094 4216.87646484375 159.08302307128906 10272.0126953125 159.09164428710938 1747873.5 159.09494018554688 27874.337890625 159.09828186035156 12284.41015625 159.10037231445312 11139.3916015625 160.07142639160156 3852.974609375 160.0756378173828 72696.59375 168.0807647705078 4383.58447265625 169.07603454589844 96990.96875 170.06002807617188 121985.6875 176.0919647216797 3924.252197265625 177.11199951171875 11100.4189453125 182.08364868164062 3890.07470703125 187.08106994628906 5004.076171875 187.0865478515625 182518.515625 187.0905303955078 2771.355224609375 187.09454345703125 4407.697265625 188.07057189941406 85401.09375 188.07608032226562 4256.53466796875 194.18289184570312 3350.28857421875 203.2836151123047 3034.12646484375 221.13790893554688 4976.64453125 230.1284942626953 4802.80810546875 259.1076354980469 14565.0302734375 265.2102966308594 3107.9306640625 267.9773864746094 3746.021484375 276.13433837890625 16434.349609375 283.1744079589844 3690.110107421875 294.4008483886719 3883.329345703125 335.8021545410156 3530.686767578125 352.3212585449219 17027.6640625 371.22711181640625 5720.82568359375 375.31707763671875 3174.6162109375 434.97711181640625 3302.536376953125 435.3727111816406 26065.8984375 436.3582763671875 3366.634765625 453.3836975097656 583312.6875 454.3868713378906 4633.03271484375 463.3681335449219 22464.73046875 481.3558044433594 6613.45068359375 481.37860107421875 358943.3125 482.3818664550781 3853.255615234375 527.8994140625 3384.083984375 531.6873779296875 3971.5703125 537.3030395507812 3059.767822265625 539.8939819335938 3370.732666015625 553.430419921875 14606.7109375 570.4034423828125 11705.8828125 570.45751953125 3661.0673828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUU PEPMASS=547.409668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h23-24,26H,5-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=LXQHVDGIUQPTSK-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUW SCANS=4077 ADDUCT=[M+NH3+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-014i-2109000000-aabb36044afe3e0f3d2a MS2_EXPLAINED_INTENSITY=0.833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.571224212646484 2897.02685546875 57.0699577331543 3155.65673828125 58.16603469848633 2865.7236328125 62.98178482055664 10624.0322265625 69.06986236572266 4523.125 70.61498260498047 2958.06982421875 70.95726013183594 2818.310546875 71.08560180664062 4099.74462890625 72.33879089355469 3015.521728515625 76.7957534790039 2850.437744140625 79.76187896728516 2951.64404296875 84.0445327758789 4992.19873046875 84.20284271240234 3523.416748046875 88.039306640625 3808.60888671875 89.05976104736328 6791.99951171875 89.69529724121094 2992.06298828125 90.05498504638672 24891.66796875 105.06985473632812 28170.4296875 106.07318115234375 5108.046875 115.08672332763672 3542.1767578125 133.0861053466797 4614.7177734375 137.77789306640625 2825.57080078125 142.8931884765625 3528.103271484375 143.08160400390625 4252.98193359375 161.09230041503906 9277.9189453125 188.05003356933594 2391.27099609375 212.05230712890625 3012.313720703125 221.4553680419922 2927.696533203125 237.17218017578125 2636.334716796875 250.5000762939453 2885.82568359375 254.0440673828125 3015.603515625 264.5733642578125 2834.812255859375 305.27471923828125 3265.029052734375 319.84600830078125 3304.95654296875 338.34136962890625 23201.61328125 366.324951171875 4913.181640625 366.3365478515625 352076.75 455.3843688964844 12470.859375 500.33099365234375 7341.634765625 500.35174560546875 32419.419921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUX PEPMASS=500.441284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Ala-Val (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h23-24,26H,5-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=LXQHVDGIUQPTSK-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUX SCANS=4193 ADDUCT=[M+NH3+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0udi-3902000000-b61c8467ca2c089ab2a2 MS2_EXPLAINED_INTENSITY=0.9418 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 9722.5185546875 55.32105255126953 2805.513916015625 56.04951477050781 13040.6357421875 57.052791595458984 3272.00341796875 57.069908142089844 64107.375 60.08081817626953 3075.618896484375 61.554649353027344 3386.23681640625 62.95527648925781 3479.0341796875 67.05424499511719 21538.16796875 67.97990417480469 3160.047119140625 68.01799011230469 3325.211181640625 69.06990051269531 16239.2548828125 71.04776763916016 3213.64306640625 71.0855484008789 54221.5234375 73.67155456542969 2920.41357421875 74.06005859375 111233.390625 75.06342315673828 9988.103515625 75.79598999023438 3059.921142578125 78.90110778808594 3470.50732421875 79.05433654785156 4239.00732421875 81.06991577148438 30300.185546875 81.2094955444336 3188.405029296875 82.32848358154297 3143.469482421875 83.0855712890625 10411.3291015625 85.10121154785156 28434.5 89.05974578857422 5819.34716796875 95.08555603027344 40321.81640625 96.78527069091797 3457.63720703125 97.10114288330078 10155.8525390625 101.07100677490234 31530.40234375 104.06613159179688 4737.74658203125 104.07061004638672 1033049.625 104.07454681396484 4220.4404296875 104.07511138916016 4131.873046875 105.06999969482422 22253.62109375 105.07402038574219 3977.582275390625 106.07318878173828 4266.73486328125 109.10130310058594 19867.4453125 123.11701202392578 5476.59326171875 129.06590270996094 17249.759765625 133.08604431152344 5301.017578125 147.74034118652344 3230.003173828125 148.53787231445312 3413.669189453125 161.0921173095703 73528.5625 178.78387451171875 2972.3779296875 186.64149475097656 3110.33642578125 194.43580627441406 2824.064697265625 207.36126708984375 3263.1669921875 209.9540557861328 2972.132568359375 295.2994689941406 9315.2919921875 296.28619384765625 3204.732177734375 324.3262634277344 31510.55859375 329.9549865722656 3230.73876953125 352.3065490722656 4176.7724609375 352.3210144042969 223634.1875 352.3353576660156 4600.62841796875 353.32489013671875 3709.394775390625 366.3367614746094 3725.46826171875 369.35546875 17920.658203125 379.34014892578125 4094.707763671875 396.3465576171875 3020.177978515625 397.35015869140625 19643.55859375 423.3583984375 18786.26171875 455.38421630859375 74005.7265625 455.4039001464844 3407.899169921875 482.4039611816406 7737.193359375 493.8309020996094 3328.594482421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUY PEPMASS=584.437439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Asp (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUY SCANS=3064 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-9600140000-e266cec07a7ee44b00f4 MS2_EXPLAINED_INTENSITY=0.7538 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.93753051757812 12360.88671875 64.9403076171875 6998.30224609375 67.05430603027344 6574.25048828125 70.0287857055664 5579.93701171875 70.06517028808594 89922.5390625 71.08557891845703 10784.1083984375 73.02852630615234 4250.361328125 75.1683349609375 3137.949462890625 75.34881591796875 3233.39208984375 81.06991577148438 6428.63525390625 84.04444122314453 36674.90625 84.08084106445312 447547.46875 85.10124206542969 6166.587890625 87.87845611572266 2972.013916015625 88.03936004638672 28537.1796875 89.05978393554688 18311.15625 94.77661895751953 3159.080078125 95.08555603027344 5447.26611328125 98.0348129272461 3346.299072265625 101.10740661621094 8034.2333984375 102.0550765991211 3886.26806640625 103.03897857666016 9126.037109375 105.0699234008789 32319.466796875 111.09178924560547 8231.9873046875 112.0758285522461 8776.5224609375 112.08699798583984 11801.490234375 114.10265350341797 3752.70263671875 115.08651733398438 5456.41064453125 116.07064819335938 14891.591796875 116.11131286621094 3054.813720703125 121.0648193359375 4598.3203125 121.0781478881836 3161.49755859375 128.85891723632812 3418.144287109375 129.10232543945312 267772.625 130.09764099121094 9205.728515625 131.7720489501953 3256.21875 133.08602905273438 18761.126953125 143.0817413330078 4632.79638671875 144.06558227539062 14547.0068359375 155.0990447998047 3437.97998046875 157.7233428955078 3922.756103515625 158.0924835205078 13301.9140625 162.0760955810547 21424.986328125 174.80918884277344 3385.535400390625 175.119140625 28951.197265625 176.14569091796875 2874.066162109375 177.11219787597656 6601.24853515625 178.15365600585938 3061.959228515625 180.4376983642578 2813.90087890625 189.2765350341797 3725.412109375 196.07159423828125 6432.1220703125 222.68930053710938 3103.2607421875 227.316162109375 3158.0087890625 233.43124389648438 2994.084716796875 272.382080078125 3615.115966796875 290.1704406738281 4648.1796875 290.7220458984375 3144.756103515625 359.2062683105469 5908.13720703125 405.3841247558594 10925.4375 423.3947448730469 104511.1484375 458.3252868652344 3252.474609375 463.26812744140625 6845.6005859375 470.31390380859375 3126.072021484375 539.8353881835938 3065.38330078125 566.4536743164062 5251.6337890625 567.4462280273438 4381.896484375 584.4379272460938 213140.65625 584.4639892578125 115054.328125 615.1193237304688 3428.987548828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWUZ PEPMASS=566.426514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Asp (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWUZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWUZ SCANS=3279 ADDUCT=[M-H2O+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-014i-5510090000-74980a076c11bdba165b MS2_EXPLAINED_INTENSITY=0.4959 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.235374450683594 3401.8427734375 62.1622428894043 3175.74951171875 62.93633270263672 13166.9267578125 64.37361907958984 2842.595703125 67.05431365966797 4814.80908203125 70.02877044677734 18334.40625 70.06517028808594 26001.970703125 71.0491714477539 21172.123046875 71.08557891845703 11826.4716796875 73.02847290039062 3776.635498046875 75.35037994384766 2968.0400390625 81.06999206542969 3951.260986328125 81.50162506103516 3398.537353515625 82.1964111328125 3074.830810546875 83.08553314208984 2953.23291015625 85.95216369628906 2637.8916015625 87.04415893554688 6489.939453125 89.05973052978516 12681.8203125 95.06044006347656 7202.619140625 95.08560180664062 6341.2939453125 96.0444564819336 4021.791259765625 98.02388000488281 3480.23193359375 99.68901062011719 3026.748046875 100.3090591430664 2772.289306640625 103.03897857666016 9035.8603515625 103.05420684814453 3857.47607421875 103.42298126220703 2850.483642578125 103.8675537109375 2811.86083984375 103.88854217529297 3530.877685546875 105.06993103027344 38426.5390625 106.0732421875 8097.22998046875 109.06481170654297 2886.466552734375 109.10121154785156 4630.27783203125 115.05033874511719 8230.0322265625 115.08673095703125 7445.67626953125 123.11676788330078 3555.57763671875 124.03939819335938 5964.1220703125 133.08612060546875 6829.76220703125 141.0260009765625 2684.08447265625 150.05502319335938 21705.923828125 162.8301239013672 2533.258056640625 182.10133361816406 2582.0439453125 185.0921630859375 3842.680908203125 192.91256713867188 2982.646728515625 195.07679748535156 3315.455810546875 195.5188751220703 3333.640869140625 196.0607452392578 6778.7197265625 198.5773468017578 3370.681640625 199.98898315429688 2822.9296875 208.06423950195312 2856.825927734375 213.0871124267578 16315.4501953125 234.10052490234375 2727.60302734375 255.1085662841797 17594.91796875 268.4875183105469 2944.13623046875 269.0123596191406 2739.328369140625 302.2181701660156 2759.116943359375 337.56591796875 2756.333251953125 418.12579345703125 3388.161865234375 566.3863525390625 4414.55322265625 566.427734375 254622.375 596.3084106445312 2915.378173828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV0 PEPMASS=598.452881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C31H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)35-25(20-19-24-34-31(32)33)29(40)36-26(30(41)42)22-23-28(38)39/h25-26H,2-24H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-/m0/s1 INCHIAUX=SBYHKUFCHBBREC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV0 SCANS=3263 ADDUCT=[M+H]+ EXACTMASS=597.44653 FORMULA=C31H59N5O6 SPLASH=splash10-0002-6500090000-6d5d92a00cfeaf9a2e82 MS2_EXPLAINED_INTENSITY=0.5081 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.49478149414062 26553.2265625 67.05423736572266 7754.24072265625 70.02877044677734 3701.872314453125 70.06514739990234 118962.96875 71.04910278320312 5052.19921875 71.08556365966797 13024.8125 72.08090209960938 6989.345703125 73.02845001220703 6167.9189453125 73.064697265625 3720.971435546875 76.7365951538086 2791.064453125 78.1356201171875 3039.65625 81.06983947753906 5548.9775390625 83.08553314208984 5894.15966796875 84.04442596435547 15985.435546875 84.08080291748047 36213.5390625 84.13362884521484 2943.19677734375 85.10118103027344 7439.890625 85.11188507080078 2867.044677734375 87.04409790039062 5039.17529296875 88.03936767578125 14132.34375 89.05973052978516 28926.78125 95.06047058105469 7189.70654296875 95.08561706542969 6459.91748046875 97.07604217529297 4763.80322265625 98.02354431152344 4084.4296875 102.05500793457031 69518.625 102.06743621826172 6766.140625 112.08692932128906 21904.82421875 114.10259246826172 5377.64013671875 115.08676147460938 6914.05712890625 115.35083770751953 2845.598388671875 116.07063293457031 30070.814453125 116.99449920654297 3253.692138671875 117.75146484375 3030.12158203125 122.99659729003906 3407.953857421875 124.18293762207031 2722.23828125 129.10226440429688 18668.744140625 130.08639526367188 5063.63720703125 130.0974578857422 6244.068359375 133.08604431152344 10634.3203125 136.6223602294922 3100.52587890625 150.05487060546875 3788.266845703125 151.9289093017578 3395.39892578125 155.9773406982422 3044.8427734375 156.00401306152344 3424.109619140625 158.09243774414062 10937.1240234375 172.07171630859375 5190.947265625 172.1083221435547 3650.201171875 175.11912536621094 21469.8125 175.3590545654297 2801.75439453125 176.09181213378906 6065.52978515625 177.11216735839844 4751.91259765625 184.10824584960938 3038.64599609375 189.1347198486328 6413.7734375 196.06040954589844 4926.15185546875 196.07162475585938 8328.22265625 243.81594848632812 2697.6259765625 263.2403869628906 3010.3359375 283.26275634765625 3636.0029296875 423.3944396972656 13367.578125 451.7760009765625 3467.28955078125 507.2333679199219 4389.1494140625 526.0421142578125 3355.047119140625 584.09521484375 3661.401123046875 598.4535522460938 484179.0 599.458740234375 3592.1044921875 619.5816040039062 2888.083251953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV1 PEPMASS=598.453044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C31H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)35-25(20-19-24-34-31(32)33)29(40)36-26(30(41)42)22-23-28(38)39/h25-26H,2-24H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-/m0/s1 INCHIAUX=SBYHKUFCHBBREC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV1 SCANS=3066 ADDUCT=[M+H]+ EXACTMASS=597.44653 FORMULA=C31H59N5O6 SPLASH=splash10-0002-7300090000-1e69fc9a6526ccd7103e MS2_EXPLAINED_INTENSITY=0.5373 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.49481201171875 83077.28125 66.49588775634766 3972.338134765625 67.05428314208984 10662.828125 68.049560546875 10498.7314453125 69.06989288330078 8273.4365234375 70.06520080566406 580911.4375 71.04924011230469 33176.09765625 71.08558654785156 27103.921875 72.08084106445312 40400.8125 73.02848815917969 15651.0185546875 79.84356689453125 3837.80029296875 81.0699691772461 20703.23046875 82.06546020507812 3259.22119140625 83.08555603027344 9575.0556640625 84.04447937011719 164694.078125 84.04581451416016 2765.5703125 85.02851104736328 12662.716796875 85.07612609863281 13248.4365234375 85.10124969482422 18342.5625 86.33340454101562 3193.367919921875 87.04415130615234 7310.765625 87.0918197631836 3792.60107421875 87.4554672241211 3233.2021484375 88.07579040527344 9115.544921875 89.0597915649414 31072.48046875 90.39960479736328 3012.9638671875 95.06047821044922 46096.23828125 95.08562469482422 21623.287109375 96.04447937011719 6467.443359375 97.07616424560547 29862.828125 97.10135650634766 6733.66064453125 97.90032196044922 3153.927001953125 98.06018829345703 18461.15625 99.04410552978516 4008.599609375 102.05504608154297 53717.44921875 103.03903198242188 3572.672119140625 103.77777099609375 3567.608154296875 109.10128784179688 9754.1669921875 112.08702850341797 165311.546875 112.08912658691406 2208.435546875 113.0710220336914 13348.2294921875 114.10273742675781 30554.39453125 115.08673858642578 70541.4609375 116.07073974609375 71320.28125 130.05003356933594 15626.728515625 130.0976104736328 29513.765625 133.08616638183594 18787.28125 136.07583618164062 4171.396484375 140.08200073242188 6995.771484375 148.06065368652344 11799.55078125 157.1084442138672 5269.42431640625 158.09255981445312 60169.93359375 164.07089233398438 3327.58349609375 168.3583221435547 3178.065185546875 175.119140625 66247.5546875 177.1122589111328 14124.455078125 179.92152404785156 3414.77294921875 181.09730529785156 7285.18408203125 182.08123779296875 5565.16650390625 206.09242248535156 5460.43701171875 221.1388702392578 4060.008056640625 224.10279846191406 3788.419921875 224.26055908203125 3308.713623046875 227.10281372070312 4030.51708984375 236.619140625 3051.802490234375 244.12954711914062 6900.29833984375 245.11386108398438 4768.4052734375 270.1085205078125 5330.0009765625 287.1355895996094 8981.3779296875 311.3238220214844 3407.489501953125 312.3262023925781 24424.048828125 372.1978454589844 3937.774169921875 375.8721923828125 3490.377197265625 389.9635314941406 3826.454345703125 402.5374755859375 3318.966552734375 410.363037109375 13575.1708984375 451.400634765625 15689.1328125 452.38568115234375 8344.5146484375 469.4114990234375 43022.98046875 473.1811218261719 3856.633544921875 526.8521728515625 3126.028564453125 530.357666015625 3110.40283203125 580.44384765625 6676.89599609375 585.39990234375 3302.09521484375 598.4539794921875 1536372.625 598.50537109375 6756.298828125 598.516845703125 13430.69140625 599.45703125 9551.978515625 611.3694458007812 3151.91015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV2 PEPMASS=598.452881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H60N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(39)36-25(20-19-24-35-31(33)34)29(40)37-26(30(41)42)22-23-27(32)38/h25-26H,2-24H2,1H3,(H2,32,38)(H,36,39)(H,37,40)(H,41,42)(H4,33,34,35)/t25-,26-/m0/s1 INCHIAUX=APKUENJYLIJYOC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV3 SCANS=2942 ADDUCT=[M+H]+ EXACTMASS=596.46252 FORMULA=C31H60N6O5 SPLASH=splash10-0002-6310090000-1b337196e4279200c8c6 MS2_EXPLAINED_INTENSITY=0.5041 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.322723388671875 4023.37158203125 66.38545227050781 50138.3359375 66.38631439208984 3844.5068359375 67.05430603027344 12997.2109375 69.06991577148438 5555.67236328125 69.9083251953125 2946.26708984375 70.0287857055664 40499.83203125 70.0651626586914 188247.625 71.04917907714844 7903.03515625 71.08558654785156 20178.96484375 73.02848815917969 4478.02978515625 73.2599105834961 2806.740966796875 81.03353118896484 9988.4521484375 81.06993103027344 11774.076171875 82.1845474243164 3158.595947265625 83.0604248046875 3185.637939453125 84.04444122314453 26474.169921875 85.06478881835938 3542.63232421875 85.10132598876953 14269.4912109375 87.04411315917969 4473.0673828125 87.05534362792969 111721.1171875 88.03935241699219 46127.49609375 89.05976104736328 16313.353515625 90.38062286376953 3441.004150390625 94.06513977050781 5268.16552734375 95.0604476928711 18301.7265625 95.08551788330078 15719.3427734375 96.04447937011719 5039.021484375 97.07611846923828 12131.2314453125 97.10124206542969 5747.4111328125 98.023681640625 6281.47265625 98.06002044677734 4066.878173828125 98.82526397705078 3288.23876953125 103.03897857666016 5879.05078125 105.06990051269531 5638.4443359375 108.5494613647461 3536.02587890625 109.10122680664062 3695.04541015625 110.02366638183594 7943.4462890625 112.08692169189453 27466.837890625 113.02333068847656 9500.7607421875 113.05974578857422 9026.552734375 113.07096862792969 3720.36181640625 115.08663177490234 12195.2080078125 116.07072448730469 8230.025390625 121.46292114257812 3158.15576171875 122.06009674072266 3796.303466796875 125.07099151611328 7197.5791015625 128.0707244873047 7418.67138671875 130.0863494873047 41039.08203125 133.08604431152344 10842.853515625 139.08676147460938 6733.79638671875 140.04563903808594 4239.7431640625 140.16627502441406 3020.23095703125 143.20933532714844 2870.125244140625 149.0707244873047 4774.38623046875 150.0550079345703 31160.076171875 150.0662384033203 7051.25048828125 154.061279296875 3609.48876953125 155.08163452148438 7778.783203125 157.09732055664062 6865.8232421875 158.0926513671875 3413.15771484375 164.08201599121094 3330.658447265625 166.09701538085938 3364.630615234375 167.08152770996094 10070.8623046875 172.10816955566406 43164.80859375 173.0923614501953 4324.953125 175.1189422607422 6873.5908203125 185.09205627441406 4927.60888671875 192.07708740234375 3866.722900390625 195.07655334472656 5195.99658203125 199.10804748535156 10309.3369140625 199.11878967285156 3361.84765625 209.0919189453125 4390.99755859375 210.07627868652344 34339.7109375 210.08718872070312 44328.45703125 212.61717224121094 3060.507080078125 227.10281372070312 17040.927734375 236.35821533203125 3350.901123046875 237.09812927246094 4098.56494140625 252.09803771972656 19714.36328125 253.46804809570312 3138.7822265625 262.4250793457031 3420.693603515625 269.12432861328125 7171.31298828125 279.4527893066406 3290.425537109375 286.151123046875 6721.796875 294.7210693359375 3639.26611328125 312.3262939453125 12053.6181640625 331.2469787597656 3098.3701171875 345.9562072753906 3014.49609375 373.2500915527344 3705.879150390625 451.1876220703125 3338.385009765625 466.3623962402344 2979.614501953125 597.4697875976562 970651.5625 598.4743041992188 3663.469482421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV4 PEPMASS=526.430969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Gly (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV4 SCANS=2336 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-9300080000-1d24aaba998cb401cfff MS2_EXPLAINED_INTENSITY=0.5485 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06989288330078 31107.046875 57.2579460144043 3761.46435546875 58.492401123046875 30433.216796875 60.05563735961914 33024.578125 60.5074462890625 3091.8408203125 66.90470123291016 3035.797119140625 67.05428314208984 3349.677734375 69.06986999511719 23140.181640625 69.17922973632812 3178.33837890625 70.06510925292969 99856.6015625 70.06632995605469 4678.76904296875 70.53966522216797 2700.6865234375 71.04907989501953 3996.985107421875 71.08550262451172 30325.958984375 71.93728637695312 2889.470458984375 72.08079528808594 11569.0458984375 72.64015197753906 2786.953369140625 79.26659393310547 3167.84423828125 81.06983184814453 3907.689697265625 85.1011734008789 15555.447265625 86.09642028808594 229601.515625 86.0981216430664 4510.37109375 87.04400634765625 6303.38037109375 89.05968475341797 49595.83984375 95.08549499511719 4533.40185546875 97.1011734008789 5716.56640625 103.0390396118164 5804.05810546875 103.07526397705078 4516.97412109375 103.69296264648438 3707.687255859375 104.48220825195312 2656.2646484375 112.08694458007812 11599.0966796875 114.1025390625 10688.677734375 115.08661651611328 12052.435546875 116.07058715820312 29267.818359375 117.01282501220703 3574.75439453125 128.22210693359375 3594.748291015625 130.0974578857422 14579.3359375 131.07008361816406 3498.60888671875 133.08590698242188 41441.7109375 138.00051879882812 3096.62890625 150.80613708496094 3313.866943359375 151.6260528564453 2996.781494140625 156.1134490966797 3533.870849609375 158.09213256835938 13746.0888671875 161.9215087890625 3208.390869140625 175.118896484375 50651.15234375 176.97821044921875 3337.474853515625 177.11199951171875 13601.2353515625 177.66551208496094 2755.48828125 195.29815673828125 2891.171630859375 217.73294067382812 3344.9111328125 220.76959228515625 2793.787841796875 239.12271118164062 4161.86572265625 260.262939453125 3002.56884765625 283.1753234863281 3618.345703125 315.28912353515625 4162.64501953125 327.20123291015625 22976.904296875 373.80059814453125 2884.821044921875 393.2497863769531 3252.368408203125 408.0450134277344 3046.388916015625 414.56207275390625 2796.95947265625 508.4214782714844 4400.357421875 509.4041442871094 31307.833984375 526.4324340820312 572481.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV5 PEPMASS=588.457336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-His (known isomers: 0; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV5 SCANS=3694 ADDUCT=[M-H2O+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-006t-8902020000-c35081b9be0c52ccdd01 MS2_EXPLAINED_INTENSITY=0.8262 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.8328628540039 2602.9248046875 69.06991577148438 3109.109375 70.06529998779297 2805.59716796875 71.0856704711914 3543.145263671875 71.81861877441406 2756.8662109375 73.0284652709961 5309.4814453125 74.06006622314453 123572.4765625 80.41883087158203 3258.3896484375 80.61503601074219 2831.4169921875 84.04441833496094 61194.29296875 86.07036590576172 3017.81640625 87.0441665649414 4966.96337890625 89.05978393554688 10909.978515625 92.27449798583984 4772.27734375 95.78887176513672 2896.823486328125 100.8192138671875 3018.843505859375 102.0550308227539 12388.291015625 102.37195587158203 3118.697509765625 103.03904724121094 4906.95166015625 105.06991577148438 36967.72265625 106.07308959960938 6427.77978515625 112.36308288574219 3207.9521484375 116.07063293457031 6496.7998046875 116.62310791015625 2703.99169921875 130.04986572265625 21938.0859375 133.0861053466797 8404.3310546875 148.0605010986328 120757.53125 162.07623291015625 11215.3271484375 174.01397705078125 7412.029296875 177.11215209960938 3686.512939453125 192.0247344970703 2883.580322265625 212.11285400390625 2821.7978515625 219.09791564941406 3427.995361328125 230.32618713378906 2844.23681640625 235.8965301513672 2963.517822265625 294.6684265136719 3327.048583984375 343.15533447265625 3270.477783203125 368.3526306152344 15333.3125 378.3365478515625 4791.1474609375 396.34716796875 57310.41015625 525.389892578125 10665.4755859375 528.41357421875 3803.732666015625 544.3427124023438 3013.790283203125 570.434814453125 6119.79931640625 588.3673706054688 40413.59765625 588.44677734375 16329.3525390625 614.1521606445312 3332.97705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV6 PEPMASS=582.494063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(38)36-27(23-22-25-35-32(33)34)30(39)37-29(31(40)41)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)(H4,33,34,35)/t26-,27-,29-/m0/s1 INCHIAUX=CXAMZVWZAUUXAV-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV6 SCANS=3951 ADDUCT=[M+H]+ EXACTMASS=581.48801 FORMULA=C32H63N5O4 SPLASH=splash10-001i-6300090000-3fd13aceeb4f50c0265e MS2_EXPLAINED_INTENSITY=0.4701 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.666385650634766 22683.564453125 64.7215805053711 826262.875 66.69528198242188 24065.884765625 67.05422973632812 49306.8671875 69.06985473632812 135955.953125 70.06512451171875 3085210.5 71.04913330078125 88294.3515625 71.08553314208984 108509.3359375 71.94060516357422 22295.140625 72.08074951171875 263465.9375 73.79031372070312 24127.546875 77.70999145507812 24172.724609375 81.06989288330078 92344.6484375 83.0381088256836 26018.37890625 83.08550262451172 36192.27734375 84.41249084472656 26640.767578125 85.10120391845703 63610.35546875 86.09642028808594 5845299.5 86.51345825195312 28291.48828125 88.4011001586914 27993.71875 95.06040954589844 32571.658203125 95.08549499511719 66103.453125 96.965576171875 25284.841796875 97.07606506347656 95785.4921875 98.06009674072266 70678.1015625 99.0916976928711 34525.05859375 102.0592041015625 27273.04296875 102.1102294921875 25670.998046875 102.1273193359375 22887.513671875 111.47775268554688 24019.98828125 112.08695983886719 339024.34375 113.07080078125 43674.89453125 113.54912567138672 22588.22265625 114.10261535644531 258554.84375 115.0865478515625 234234.25 116.07061767578125 977617.0 116.88118743896484 30484.392578125 122.61847686767578 22255.92578125 122.93659210205078 23094.189453125 127.08248901367188 21304.046875 129.0256805419922 21698.24609375 130.09747314453125 473872.0625 130.10040283203125 41389.546875 133.0972442626953 48829.015625 143.08145141601562 36919.515625 156.113037109375 252968.578125 157.1084442138672 59102.01171875 158.09237670898438 699898.8125 158.09634399414062 48209.5390625 162.77659606933594 25540.408203125 173.45034790039062 24450.337890625 175.11891174316406 1574739.625 179.6192169189453 23280.642578125 179.97604370117188 28582.0 183.8557586669922 26652.708984375 185.1031494140625 29244.384765625 186.15908813476562 25493.173828125 229.15451049804688 31593.587890625 243.13967895507812 23443.64453125 253.166015625 31233.859375 261.3369445800781 25117.978515625 267.8497009277344 22687.177734375 271.1764831542969 41053.49609375 287.39422607421875 21899.3359375 288.2029113769531 51857.77734375 318.769775390625 25737.091796875 329.6315612792969 28414.466796875 348.3245544433594 22965.494140625 376.2776184082031 25303.4921875 380.3885192871094 38426.43359375 385.3795166015625 25396.001953125 401.6737976074219 24824.4765625 408.3829040527344 43093.68359375 430.87506103515625 24599.943359375 499.8610534667969 28911.796875 564.4855346679688 43325.3515625 582.4347534179688 102989.671875 582.494873046875 15514213.0 582.5557861328125 111705.1328125 583.498046875 103619.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV7 PEPMASS=582.49439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ile (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(38)36-27(23-22-25-35-32(33)34)30(39)37-29(31(40)41)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)(H4,33,34,35)/t26-,27-,29-/m0/s1 INCHIAUX=CXAMZVWZAUUXAV-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV7 SCANS=3786 ADDUCT=[M+H]+ EXACTMASS=581.48801 FORMULA=C32H63N5O4 SPLASH=splash10-0089-6200090000-5b288476a3cd02de0a09 MS2_EXPLAINED_INTENSITY=0.4611 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.836238861083984 11669.5703125 64.25936889648438 13463.10546875 64.72161102294922 456861.09375 67.05419921875 35352.0703125 69.06993103027344 17826.576171875 70.0651626586914 1281699.75 70.06609344482422 17696.455078125 70.06648254394531 22645.466796875 71.04915618896484 15189.0205078125 71.08553314208984 76578.953125 71.85511779785156 13969.8212890625 72.080810546875 4431413.5 72.08345794677734 38818.14453125 81.06985473632812 36435.734375 82.06511688232422 25968.189453125 83.04922485351562 18101.51171875 83.08557891845703 29533.171875 85.07605743408203 15044.0888671875 85.10118865966797 25415.91015625 86.0713882446289 12891.822265625 87.0790786743164 12435.3125 89.05973052978516 30477.78125 91.74057006835938 14028.58984375 93.23778533935547 11946.8720703125 95.06039428710938 23278.056640625 95.08553314208984 40676.734375 96.04448699951172 19977.6875 96.06597900390625 14058.06640625 97.07601928710938 67975.5546875 97.1011962890625 15187.8974609375 98.06012725830078 40600.29296875 100.3721694946289 12604.3681640625 103.0390396118164 23446.064453125 107.84300231933594 11601.7939453125 109.10138702392578 19934.1875 112.08699798583984 223904.046875 113.05973052978516 30656.8515625 114.10254669189453 22313.123046875 115.08666229248047 57981.390625 115.5866470336914 12406.515625 123.78264617919922 13455.3515625 124.63798522949219 13509.3037109375 125.07099151611328 17487.255859375 127.0866470336914 26358.88671875 128.0707244873047 31407.802734375 129.10223388671875 17303.3046875 130.08633422851562 477546.6875 131.4093475341797 13037.3740234375 133.0862274169922 17819.9765625 135.46490478515625 11219.73046875 138.15631103515625 12105.208984375 139.6426239013672 11023.2939453125 142.0976104736328 104694.9921875 145.11302185058594 17064.97265625 147.11282348632812 28996.044921875 155.08160400390625 31432.189453125 157.0972137451172 44260.34765625 172.10809326171875 616887.125 189.13461303710938 76511.8125 199.11880493164062 34443.73046875 204.0137176513672 12100.0009765625 234.60691833496094 13233.4462890625 251.3033905029297 14427.0185546875 257.048095703125 12491.505859375 260.7150573730469 10804.6513671875 269.635986328125 13254.3857421875 293.2327880859375 14779.7001953125 303.70037841796875 16053.7900390625 310.86419677734375 12720.1044921875 353.9029846191406 12736.509765625 356.82928466796875 16221.708984375 366.3729248046875 19345.216796875 394.36785888671875 29017.306640625 424.27923583984375 13207.958984375 507.7447814941406 13489.236328125 512.1168823242188 13389.0498046875 552.2418823242188 12101.7900390625 564.4853515625 28116.169921875 582.4345703125 53012.21484375 582.4461059570312 33862.34375 582.4952392578125 8553437.0 582.5438232421875 46875.66015625 582.5556640625 76306.0703125 583.4988403320312 51902.56640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWV8 PEPMASS=616.478577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(37)35-26(21-19-24-34-31(32)33)29(38)36-25-20-22-27(36)30(39)40/h26-27H,2-25H2,1H3,(H,35,37)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YQEPWPFUTBAELW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWV9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWV9 SCANS=3586 ADDUCT=[M+H]+ EXACTMASS=565.45671 FORMULA=C31H59N5O4 SPLASH=splash10-01b9-8100090000-a0f7ae967405c013029f MS2_EXPLAINED_INTENSITY=0.4828 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05565643310547 215835.65625 61.328826904296875 37785.453125 62.66746139526367 33779.15625 62.938865661621094 28551.01953125 62.939048767089844 34902.63671875 62.940338134765625 1253627.625 67.05421447753906 58873.234375 67.26451110839844 34573.84765625 68.04948425292969 56069.4140625 70.06194305419922 51695.8671875 70.06266784667969 93470.1640625 70.06316375732422 170746.875 70.06414794921875 261983.171875 70.06512451171875 20116178.0 70.06771850585938 147620.0625 71.0492172241211 48390.23046875 71.0855941772461 79335.9296875 72.08078002929688 152801.75 72.16654205322266 36107.40234375 81.06990051269531 94495.4296875 85.10120391845703 48405.3984375 90.66416931152344 37342.03125 94.98472595214844 38031.30859375 95.06050109863281 40917.5078125 95.08550262451172 54626.47265625 97.07598876953125 68402.234375 98.0600814819336 40281.9453125 103.41735076904297 42153.2265625 109.1012191772461 43605.8203125 112.08694458007812 359025.28125 113.07107543945312 66487.65625 114.10260772705078 261152.28125 115.08656311035156 187791.671875 116.07064056396484 242479.765625 116.73512268066406 35521.59765625 117.9428482055664 33149.7890625 130.09764099121094 142915.796875 137.08209228515625 39856.59765625 140.0818328857422 312546.53125 158.09251403808594 366800.84375 172.5902862548828 33951.00390625 175.11895751953125 789924.0 175.12350463867188 54718.4609375 187.74061584472656 36206.2734375 195.1128692626953 66896.5625 198.93130493164062 35688.63671875 206.34861755371094 29613.2734375 217.58009338378906 40648.5 240.8021240234375 36590.125 251.62127685546875 34925.04296875 255.14520263671875 139786.734375 272.1718444824219 52713.41015625 274.0142517089844 35894.98828125 307.0838928222656 34823.0390625 348.3210754394531 34537.8984375 364.3567810058594 83144.7734375 385.2436828613281 42159.828125 392.3509826660156 82434.7734375 549.4379272460938 82630.8515625 566.3878173828125 98672.4296875 566.4070434570312 116355.90625 566.4636840820312 23340838.0 567.4679565429688 63167.88671875 574.2025756835938 35527.7734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVA PEPMASS=588.444763 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Pro (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. 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ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Gln (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H55N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)32-24(21-23-28(36)37)29(38)33-25(30(39)40)20-22-26(31)34/h24-25H,2-23H2,1H3,(H2,31,34)(H,32,35)(H,33,38)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=DCEFNHDVPKZEMJ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVP SCANS=3321 ADDUCT=[M+H]+ EXACTMASS=569.404 FORMULA=C30H55N3O7 SPLASH=splash10-001i-9203200000-d849eb133aec66bd67dc MS2_EXPLAINED_INTENSITY=0.9535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.43526840209961 5133.28173828125 63.38419723510742 9787.9384765625 64.91975402832031 5615.34716796875 66.9682388305664 6055.66259765625 67.05421447753906 26602.326171875 69.06988525390625 14632.046875 70.06513977050781 28967.703125 71.08552551269531 40624.08984375 74.06004333496094 55752.66015625 74.9598388671875 5352.03466796875 75.50696563720703 5775.1552734375 77.83238983154297 6020.74365234375 78.26554107666016 6168.69091796875 81.06991577148438 28598.212890625 83.0604019165039 849816.5 83.0855712890625 7459.3095703125 84.0444107055664 1774110.875 84.08079528808594 82377.265625 85.0284194946289 48422.0078125 85.10114288330078 16956.685546875 88.0757064819336 41370.4296875 89.05973815917969 27413.373046875 92.44841766357422 5307.3984375 95.08555603027344 36717.5859375 97.10121154785156 13829.4951171875 100.05064392089844 6848.5439453125 101.06886291503906 10688.61328125 101.07099914550781 229414.671875 102.05498504638672 72718.9921875 102.09135437011719 23579.8671875 103.03898620605469 8713.6875 109.10127258300781 11864.0068359375 116.10716247558594 9844.69140625 123.11690521240234 9918.1875 127.8102035522461 5620.6376953125 129.06591796875 81522.6171875 129.10231018066406 62729.26953125 130.0499267578125 288030.53125 130.0531005859375 8893.2734375 133.08595275878906 27444.431640625 148.06051635742188 104617.8203125 158.09230041503906 5856.35302734375 167.08160400390625 11620.0478515625 168.06553649902344 8078.56640625 170.4619140625 6904.47314453125 175.11904907226562 7215.083984375 177.0932159423828 5793.0625 177.11204528808594 10633.7236328125 187.4235382080078 7575.52880859375 195.07647705078125 6896.91796875 202.6560821533203 5642.03955078125 212.10311889648438 8994.90625 213.0871124267578 6643.748046875 227.31410217285156 6013.6103515625 241.08201599121094 50266.5078125 258.1086120605469 65308.0703125 259.092529296875 114820.0546875 259.2711486816406 7954.314453125 274.8601989746094 6149.2451171875 276.1189270019531 9658.2158203125 284.5434875488281 5776.998046875 292.6809997558594 5572.0439453125 295.2993469238281 21757.68359375 312.32611083984375 948668.875 332.50445556640625 5418.13916015625 350.3413391113281 16683.548828125 371.2279968261719 10131.59375 378.336669921875 48362.78125 395.3634033203125 105373.875 423.3580627441406 958393.0 423.3945617675781 29753.904296875 485.27728271484375 6365.21533203125 549.2442626953125 6134.87060546875 553.4312744140625 10512.251953125 570.4595947265625 171897.28125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVQ PEPMASS=579.410645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVQ SCANS=2988 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-03di-3900210000-1c73dc3b8a30344dcb4e MS2_EXPLAINED_INTENSITY=0.8 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.37899017333984 5451.9931640625 64.6743392944336 3016.513671875 64.8987808227539 2735.4345703125 65.77678680419922 2520.587890625 69.0699234008789 6347.1328125 71.08564758300781 6335.34326171875 72.26903533935547 2755.721435546875 73.02848815917969 13298.12109375 81.04471588134766 4931.4296875 82.05266571044922 4927.54638671875 83.0604248046875 34244.98828125 83.08550262451172 4356.603515625 85.10124206542969 5805.458984375 87.04419708251953 11310.51953125 87.12589263916016 2834.326904296875 89.05976104736328 47367.38671875 93.04475402832031 27263.837890625 95.06048583984375 13221.38671875 97.8565444946289 3553.17919921875 98.49175262451172 2916.868896484375 103.03904724121094 7879.7861328125 103.35902404785156 3093.477294921875 105.06988525390625 22012.37890625 107.2553939819336 3854.21044921875 110.07135772705078 348443.6875 112.14409637451172 3021.966552734375 115.93282318115234 3198.630859375 117.09117126464844 4136.4482421875 118.40396118164062 2781.046142578125 124.0027847290039 3285.672119140625 133.08599853515625 31260.947265625 134.01734924316406 3115.787353515625 153.53208923339844 3280.518798828125 155.09913635253906 3990.575439453125 157.5511932373047 3226.072265625 160.4446258544922 3043.8115234375 177.11215209960938 7868.87939453125 177.43507385253906 3139.2236328125 178.3291015625 3026.272216796875 192.9720458984375 2782.697265625 199.125732421875 7112.6103515625 225.67727661132812 3928.7822265625 227.31333923339844 4281.68994140625 239.11392211914062 3421.555419921875 243.15164184570312 4421.34521484375 257.1347961425781 2920.767822265625 281.24798583984375 5643.302734375 283.59722900390625 4091.665771484375 285.11956787109375 11988.29296875 290.2197570800781 3460.09326171875 309.7035827636719 3450.979248046875 311.29620361328125 3480.132568359375 344.971435546875 2791.19921875 392.7315368652344 2766.560302734375 404.3638000488281 38790.2578125 432.3583984375 78385.703125 561.4014282226562 12634.44140625 579.41162109375 91117.5078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVR PEPMASS=579.410828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVR SCANS=3261 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-03di-3900220000-393af0fa3720b39967e5 MS2_EXPLAINED_INTENSITY=0.8353 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.598541259765625 4209.74462890625 64.37899017333984 38661.05078125 67.05419921875 5082.39013671875 67.94956970214844 4891.76708984375 68.04953002929688 13980.6806640625 69.06988525390625 6704.8076171875 70.5018310546875 3841.5693359375 71.08555603027344 23027.158203125 73.00595092773438 4012.52294921875 73.0082015991211 4229.52734375 73.02843475341797 26860.74609375 73.0648422241211 9537.44921875 73.42510986328125 4233.1572265625 75.28779602050781 4017.49462890625 81.0447769165039 34675.30859375 82.05265045166016 14813.3203125 82.24214172363281 4117.03369140625 83.0604019165039 369068.03125 83.08554077148438 8624.1171875 83.11677551269531 4783.01220703125 84.0443344116211 6786.2216796875 85.10124206542969 19015.77734375 87.0440673828125 18450.43359375 88.50542449951172 4501.03271484375 89.05972290039062 92784.421875 93.04279327392578 4887.9501953125 93.04475402832031 273883.125 93.04666900634766 8845.3955078125 95.0604019165039 89429.1796875 95.06214904785156 7974.37939453125 95.08562469482422 6546.8359375 95.40415954589844 3842.63330078125 97.10118103027344 5495.34228515625 102.06752014160156 5361.88671875 102.87322235107422 4021.810791015625 103.0391616821289 5514.958984375 105.06989288330078 18107.845703125 108.56840515136719 4591.98046875 109.47718048095703 4278.5947265625 110.06623077392578 21516.63671875 110.0712890625 2839839.5 110.07787322998047 5927.12646484375 111.05525970458984 11104.75 113.74539947509766 4435.05126953125 115.08245849609375 4481.751953125 119.54793548583984 4352.88818359375 121.03973388671875 7617.31982421875 121.76592254638672 3878.2490234375 124.08065795898438 5368.76318359375 133.08596801757812 62672.875 138.06629943847656 4976.12744140625 156.0767364501953 23101.439453125 157.0296173095703 4412.7900390625 176.08201599121094 17405.8359375 176.43728637695312 4157.12060546875 177.1121368408203 20793.146484375 188.6111297607422 4867.81884765625 191.10951232910156 4160.36474609375 194.0923614501953 5252.59423828125 199.56333923339844 3607.607421875 207.0283203125 3721.126708984375 215.37364196777344 3901.046142578125 218.43792724609375 3957.741943359375 220.7488555908203 4450.4775390625 221.10292053222656 9344.75390625 221.13815307617188 25484.6015625 226.5968017578125 4097.3154296875 227.31199645996094 5011.072265625 239.11402893066406 10763.267578125 243.15135192871094 7460.78564453125 249.09837341308594 9842.98046875 252.2213592529297 4149.75048828125 265.1647644042969 5205.5791015625 267.1086730957031 9431.634765625 285.1193542480469 55877.69921875 351.3373718261719 5108.7509765625 355.6183166503906 4420.60693359375 404.3634948730469 259670.828125 404.381103515625 8313.880859375 432.3583984375 527336.0 439.30340576171875 4651.18017578125 450.3688049316406 9060.373046875 561.4002685546875 62208.26171875 579.3816528320312 54133.99609375 579.4111328125 719610.1875 580.4168701171875 8716.2705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVS PEPMASS=555.435702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVS SCANS=4266 ADDUCT=[M+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-01wr-9400000000-768d37404cbb66ddada0 MS2_EXPLAINED_INTENSITY=0.9744 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.69205856323242 34186.8984375 63.18095779418945 28667.330078125 67.69831085205078 33917.59765625 69.06989288330078 702280.0625 70.12999725341797 34938.30078125 71.08552551269531 49174.2890625 72.0807876586914 7651315.0 75.70691680908203 36768.76953125 77.66148376464844 36973.2578125 80.03025817871094 32749.1875 81.06976318359375 35442.53125 84.04269409179688 52118.4765625 84.04440307617188 2656075.0 84.04606628417969 70770.9609375 86.09644317626953 9011198.0 87.47110748291016 38401.609375 89.19180297851562 39129.20703125 95.08558654785156 40900.3515625 99.04414367675781 36296.109375 102.05500030517578 238998.546875 116.07063293457031 1266522.5 119.04003143310547 35523.12109375 124.57816314697266 36038.015625 130.04989624023438 1142182.75 138.26568603515625 31323.05859375 145.04957580566406 183326.296875 148.06045532226562 1536451.875 148.06423950195312 74827.96875 151.22059631347656 34055.03515625 153.8042755126953 37471.23046875 162.07608032226562 4775782.5 220.38600158691406 34520.6953125 227.2477569580078 40286.41015625 235.06671142578125 33011.01953125 309.63568115234375 33952.30859375 326.7623291015625 36771.640625 366.3728332519531 464658.65625 380.3885498046875 1083243.75 394.3678283691406 498306.875 398.09710693359375 38314.05078125 408.36602783203125 39045.98828125 408.3708190917969 22483.275390625 408.38348388671875 1026099.8125 449.84991455078125 34288.0078125 483.8103942871094 35057.89453125 487.8468017578125 38635.73828125 525.200927734375 34976.43359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVT PEPMASS=572.46228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVT SCANS=4056 ADDUCT=[M+NH3+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-01qi-8900400000-c4d1249599a1e8f4a33a MS2_EXPLAINED_INTENSITY=0.9366 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.0699234008789 10808.1953125 71.08554077148438 37111.55859375 72.30000305175781 4053.99853515625 73.02845764160156 29256.4921875 73.0648422241211 7745.53955078125 75.42915344238281 4399.794921875 80.05453491210938 8294.7041015625 81.06996154785156 7084.78369140625 83.08558654785156 11470.3779296875 84.04302978515625 7170.0234375 84.04440307617188 532122.25 85.02838897705078 7869.17236328125 85.10118865966797 25584.37890625 87.04403686523438 21736.046875 89.0597152709961 113958.34375 90.05503845214844 7907.65673828125 90.0631103515625 11818.9482421875 90.87874603271484 3865.63525390625 95.08551788330078 6471.37353515625 95.54337310791016 4088.32763671875 97.10122680664062 9632.8115234375 98.06005096435547 128132.71875 102.05496215820312 116763.3125 102.1451416015625 4753.427734375 104.07066345214844 35196.85546875 108.1188735961914 4286.8271484375 110.08560943603516 4101.068359375 114.4930191040039 3992.9375 116.06795501708984 9723.603515625 116.07064056396484 265065.9375 116.07331848144531 7700.677734375 117.09117889404297 6729.26025390625 124.5822982788086 4376.65478515625 129.84027099609375 3757.51171875 130.0497589111328 5590.2353515625 131.07046508789062 6911.09521484375 133.08595275878906 76701.21875 134.08934020996094 7717.14306640625 136.47811889648438 4401.87841796875 144.06553649902344 106338.8984375 144.18557739257812 4375.3115234375 145.04969787597656 6015.01806640625 155.70648193359375 4723.70263671875 162.07608032226562 331857.25 174.40591430664062 4077.66357421875 177.11209106445312 42958.29296875 201.0870361328125 8293.1005859375 210.3170166015625 4047.138916015625 215.1028289794922 9169.173828125 221.13829040527344 8986.5732421875 222.14173889160156 4925.259765625 227.3115692138672 5320.75732421875 228.7809600830078 5151.86279296875 233.1133270263672 7026.3251953125 238.13192749023438 3872.203125 261.00579833984375 4025.082275390625 275.8819885253906 3966.561767578125 277.9551086425781 3977.17578125 280.1875305175781 4854.76904296875 366.3366394042969 25909.255859375 400.410400390625 4749.43701171875 410.3626403808594 78209.1171875 424.3421630859375 82276.75 424.3593444824219 6274.29443359375 438.3292236328125 5439.04833984375 438.33807373046875 8109.05322265625 438.3576965332031 297237.46875 452.21881103515625 4892.416015625 527.4054565429688 9068.1123046875 554.4240112304688 9649.88671875 572.37255859375 32592.45703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVU PEPMASS=572.462341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWVU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWVU SCANS=3979 ADDUCT=[M+NH3+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-03e9-6901100000-076f252c245f25022fa2 MS2_EXPLAINED_INTENSITY=0.8995 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.25265121459961 6263.85986328125 61.26435470581055 7521.69287109375 67.05424499511719 9436.5048828125 69.06987762451172 15246.4658203125 69.29095458984375 6933.1845703125 71.0855484008789 61674.25 72.97003936767578 6416.1875 73.02843475341797 63819.91015625 73.06482696533203 18964.46875 73.52680969238281 7337.23095703125 76.47947692871094 7556.4853515625 82.07321166992188 6622.1396484375 83.0604019165039 80969.0078125 83.0855712890625 11501.0849609375 83.41645812988281 6388.68505859375 84.04277038574219 13803.4951171875 84.04441833496094 530366.375 84.04605865478516 13695.8232421875 84.063720703125 15913.3916015625 85.04148864746094 8485.994140625 85.04778289794922 29060.826171875 85.10122680664062 30234.099609375 87.04405212402344 31518.013671875 87.79469299316406 6432.2822265625 89.05838012695312 6679.2431640625 89.05973815917969 226552.609375 90.06304168701172 15620.5673828125 95.08558654785156 14534.2138671875 97.10122680664062 16595.8984375 97.34274291992188 6742.16455078125 98.6939468383789 6241.20263671875 101.07099914550781 27480.712890625 102.05497741699219 24086.91015625 104.0705337524414 23167.974609375 104.87501525878906 7222.3642578125 112.04570007324219 6538.30615234375 113.05986785888672 7524.31591796875 116.07066345214844 264573.375 117.09107971191406 12802.4013671875 130.0499267578125 170214.484375 130.80923461914062 6843.49462890625 133.0859832763672 131812.421875 134.0894012451172 15341.1806640625 142.75872802734375 6772.857421875 145.04942321777344 31155.68359375 161.09217834472656 14320.044921875 162.07611083984375 986449.625 173.91671752929688 6873.81787109375 177.1121368408203 51081.60546875 178.1157684326172 13712.107421875 187.10711669921875 8574.544921875 199.1249542236328 14169.9619140625 219.3431396484375 6360.45263671875 221.1385498046875 30913.478515625 221.64028930664062 11560.376953125 233.1136474609375 13576.0966796875 243.15126037597656 9868.279296875 265.1643981933594 7449.31591796875 312.32598876953125 46423.78125 313.3296203613281 61713.81640625 324.2269287109375 6553.47998046875 338.1864013671875 6890.74951171875 338.3417663574219 7805.90283203125 366.3367004394531 68353.34375 396.3672180175781 17613.564453125 423.3578186035156 46463.68359375 424.36151123046875 203977.46875 426.1947937011719 7003.35498046875 482.3608703613281 6582.1357421875 483.4153747558594 7555.7646484375 525.5484008789062 7022.24853515625 527.4052124023438 25528.8828125 533.0665283203125 7502.63330078125 572.3723754882812 28721.837890625 572.5938110351562 8558.3876953125 586.06689453125 6947.0458984375 591.357421875 7026.74658203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWVV PEPMASS=570.446411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,28-/m0/s1 INCHIAUX=UNONBMFIADOZBT-LSYYVWMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWW8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWW8 SCANS=4111 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-00di-9201000000-0b0f2405372838b28462 MS2_EXPLAINED_INTENSITY=0.9481 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.729393005371094 21100.875 58.4301872253418 23134.89453125 58.592159271240234 21278.4765625 61.941715240478516 20639.029296875 67.05426025390625 22076.2578125 71.08560943603516 31849.595703125 72.07817077636719 84936.921875 72.07865142822266 64221.23046875 72.08076477050781 11659295.0 72.08212280273438 18546.634765625 72.08345794677734 79529.7890625 77.9932632446289 20786.52734375 81.06986236572266 83284.1796875 82.9121322631836 26874.287109375 83.64695739746094 24100.73046875 84.04439544677734 891863.1875 84.08075714111328 40903.80859375 85.98783874511719 24394.099609375 95.0855484008789 32580.365234375 100.0091781616211 20972.22265625 101.54435729980469 22224.642578125 102.05496978759766 403826.3125 102.09134674072266 112265.046875 110.76790618896484 27805.201171875 123.11676025390625 33458.69140625 130.04986572265625 458956.09375 133.94764709472656 23846.568359375 148.06040954589844 2092682.125 189.4423828125 22111.0 211.8977813720703 24638.38671875 240.13880920410156 22579.873046875 247.12863159179688 35482.421875 273.3011779785156 25906.62109375 283.2627258300781 49633.69921875 284.26629638671875 56114.47265625 341.3240661621094 52495.26171875 352.5843811035156 22625.142578125 366.3729248046875 894544.4375 394.351318359375 40312.05859375 394.36785888671875 1096488.25 404.0204772949219 25712.970703125 435.15185546875 22565.8671875 532.847412109375 26177.646484375 541.4295043945312 193728.1875 564.5477294921875 23860.623046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWW9 PEPMASS=541.420288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Val (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,28-/m0/s1 INCHIAUX=UNONBMFIADOZBT-LSYYVWMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWA SCANS=4097 ADDUCT=[M+Na]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-03di-1100090000-22dc40fe53dc33049c92 MS2_EXPLAINED_INTENSITY=0.1589 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.03612518310547 3478.485595703125 62.6002311706543 111988.1328125 63.17504119873047 3351.841552734375 64.33208465576172 3093.100830078125 69.04472351074219 14487.2216796875 69.52230072021484 3423.839599609375 71.0855712890625 9715.865234375 72.08079528808594 29828.0078125 73.0284423828125 17425.55859375 73.06478881835938 7013.7958984375 75.02606201171875 6016.22998046875 75.62276458740234 3688.5478515625 79.135498046875 3281.54833984375 80.05437469482422 5105.4267578125 82.90634155273438 3117.338134765625 83.08553314208984 3704.75439453125 85.10112762451172 9523.7939453125 87.0440673828125 15711.5322265625 89.0596923828125 61977.37890625 90.98080444335938 2952.40087890625 92.6744155883789 3633.84912109375 93.03660583496094 3406.2373046875 96.56336975097656 3007.381591796875 117.09097290039062 4706.42626953125 117.57337188720703 3395.278076171875 125.20502471923828 4416.86572265625 126.80427551269531 3086.675537109375 129.4628448486328 3472.349609375 130.99122619628906 3095.2587890625 131.07020568847656 3347.29150390625 133.08590698242188 24104.318359375 134.9689483642578 2888.796630859375 135.9432373046875 3091.216552734375 152.03173828125 48701.71875 152.41831970214844 2884.71337890625 153.03001403808594 3097.59521484375 154.1348114013672 3184.731689453125 165.6868438720703 3262.902099609375 170.0423583984375 101813.1875 177.1121368408203 12575.8388671875 180.02688598632812 5231.9794921875 181.17039489746094 3102.152587890625 199.1251220703125 4855.13037109375 200.1542205810547 3385.494384765625 206.28378295898438 3538.5615234375 221.13833618164062 8937.064453125 243.1514434814453 6122.26171875 258.21954345703125 3788.76171875 259.4637145996094 3038.97705078125 272.23333740234375 3818.8798828125 292.518310546875 3409.4169921875 317.6335754394531 3392.443603515625 415.3648681640625 5014.84912109375 430.13775634765625 3533.4970703125 434.3605651855469 10769.5859375 517.3971557617188 5092.4091796875 537.7672119140625 3206.5615234375 545.3923950195312 17091.583984375 563.34521484375 13986.626953125 563.4026489257812 2106053.75 563.4490966796875 8218.4306640625 563.46044921875 14832.8466796875 563.5328979492188 12002.5732421875 564.4065551757812 17020.83203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWB PEPMASS=558.446777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARE_C20_sat+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Val (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,28-/m0/s1 INCHIAUX=UNONBMFIADOZBT-LSYYVWMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWB SCANS=3848 ADDUCT=[M+NH3+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-0ff0-7900210000-121d5734905ee254f690 MS2_EXPLAINED_INTENSITY=0.9082 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.03969955444336 3560.927490234375 63.6273193359375 3148.8291015625 67.05426788330078 5287.55126953125 69.06999969482422 6225.61376953125 69.53567504882812 2755.058349609375 71.0855484008789 17138.607421875 71.87586212158203 3090.71728515625 73.02845001220703 16024.7451171875 73.0648422241211 5559.2412109375 81.06990051269531 5324.48876953125 83.08558654785156 5846.888671875 84.04273223876953 3865.59130859375 84.04310607910156 3330.37451171875 84.04444885253906 306046.375 85.02850341796875 12268.0498046875 85.04785919189453 3872.171142578125 85.10127258300781 12938.1708984375 87.04412078857422 11578.33984375 88.039306640625 7049.2021484375 88.33543395996094 2872.04638671875 89.05976867675781 43928.078125 90.05500793457031 10594.44140625 90.0631332397461 5775.33203125 92.64212799072266 2960.135498046875 92.65494537353516 2972.42138671875 95.08555603027344 5947.1982421875 102.05503845214844 174838.3125 102.05718994140625 6568.97216796875 103.03899383544922 14057.0654296875 105.06998443603516 9455.138671875 116.07073974609375 57774.55859375 117.09111785888672 5177.87109375 123.67942810058594 3144.09619140625 130.04989624023438 41817.421875 130.3301544189453 2746.709228515625 133.08607482910156 26997.94140625 134.01889038085938 16118.5400390625 141.06607055664062 5331.251953125 145.04965209960938 8780.1474609375 148.0605010986328 61392.47265625 162.07614135742188 131741.28125 162.0805206298828 5003.7734375 173.0920867919922 3738.33740234375 175.09677124023438 3201.5927734375 177.1124267578125 12350.763671875 182.5272979736328 3321.567138671875 195.67630004882812 3187.890380859375 201.0867156982422 3212.814208984375 219.09768676757812 8236.568359375 221.13845825195312 6947.25732421875 227.31321716308594 4113.21240234375 231.91259765625 3579.6357421875 238.14859008789062 3033.85595703125 247.96917724609375 2972.239501953125 254.63084411621094 3140.877685546875 261.0791931152344 3101.4326171875 261.57861328125 3555.974853515625 265.19073486328125 3484.81982421875 331.97308349609375 5304.91259765625 344.3706359863281 3183.477294921875 352.3216552734375 7109.3564453125 353.2162170410156 3296.10498046875 366.33685302734375 15965.9501953125 380.490234375 2740.772216796875 396.3479309082031 18236.830078125 424.3422546386719 184079.296875 513.3903198242188 18621.640625 540.407958984375 14083.8984375 553.9559936523438 3003.50341796875 558.356689453125 43114.82421875 574.1463623046875 3812.41357421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWC PEPMASS=372.26059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O4/c1-3-4-5-6-7-10-14(23)21-12(2)15(24)22-13(16(25)26)9-8-11-20-17(18)19/h12-13H,3-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=CWALKTCOYBTAQG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWC SCANS=736 ADDUCT=[M+H]+ EXACTMASS=371.25325 FORMULA=C17H33N5O4 SPLASH=splash10-00gi-9613000000-9ee756790b5adeb4ceea MS2_EXPLAINED_INTENSITY=0.8199 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.42549133300781 105086.4296875 55.05432891845703 911906.125 56.0495491027832 266040.75 56.51091766357422 109731.265625 57.0699462890625 2753590.0 57.12105941772461 109368.84375 57.60747146606445 104078.2578125 59.63251876831055 111409.2109375 60.05569839477539 553733.5 60.48298645019531 110924.8359375 63.39944839477539 125050.171875 66.6279067993164 150092.140625 67.05428314208984 329238.59375 67.72079467773438 106728.125 69.06999206542969 415701.90625 69.25898742675781 113171.3828125 70.06517791748047 5557709.5 71.0492172241211 430652.0625 71.06854248046875 217951.609375 72.08081817626953 15464010.0 72.08245086669922 143678.109375 72.08275604248047 139867.96875 77.3858871459961 123415.4296875 84.04439544677734 158174.046875 84.080810546875 26188248.0 85.0648193359375 167546.734375 88.07575988769531 154119.703125 95.06038665771484 586439.25 96.04469299316406 102890.15625 97.07606506347656 360137.34375 98.0601806640625 168391.25 101.10738372802734 614281.9375 101.54395294189453 109665.3828125 109.10124969482422 157896.921875 109.79456329345703 113232.8828125 111.09180450439453 313814.53125 112.0759048461914 359899.125 112.08702087402344 1488770.125 114.10269927978516 302257.40625 114.3667221069336 123020.9609375 115.08670806884766 964289.625 116.0707015991211 712169.125 119.67635345458984 113415.9140625 126.12791442871094 257440.1875 127.11187744140625 382300.03125 129.10238647460938 22434596.0 130.05006408691406 182535.140625 130.08641052246094 3563627.25 130.09779357910156 390677.40625 136.065185546875 114441.6953125 144.13833618164062 589368.9375 147.0764923095703 207215.1875 147.1129150390625 6080170.0 147.11683654785156 137376.9375 158.0924530029297 959386.25 175.11915588378906 1402118.5 183.2163848876953 119508.1328125 196.16989135742188 137974.828125 198.14866638183594 231448.671875 198.1854705810547 1094605.75 202.75267028808594 110514.1328125 210.18524169921875 264702.15625 224.1646270751953 226737.34375 226.18035888671875 984979.4375 229.1297149658203 241111.1875 237.19622802734375 1094030.625 242.1748809814453 142247.4375 246.18150329589844 303136.5 255.2069091796875 5864281.5 266.18621826171875 182661.828125 273.2173767089844 688980.3125 283.2135009765625 334052.75 295.2486267089844 127610.8359375 301.2236022949219 1277006.25 326.28076171875 274054.65625 330.6353454589844 159849.703125 336.2645263671875 225305.21875 354.2759094238281 388046.625 372.2476501464844 105865.5078125 372.2610778808594 10031018.0 372.2856750488281 10237955.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWD PEPMASS=353.218378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-15(22)20-12(2)16(23)21-14(17(24)25)9-13-10-18-11-19-13/h10-12,14H,3-9H2,1-2H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,14-/m0/s1 INCHIAUX=CLEKGJVCTSILIW-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWD SCANS=716 ADDUCT=[M+H]+ EXACTMASS=352.21106 FORMULA=C17H28N4O4 SPLASH=splash10-03di-1921000000-ea8a0ac537a957b2e765 MS2_EXPLAINED_INTENSITY=0.8816 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.65736389160156 44498.6796875 50.77488708496094 40175.921875 51.36690139770508 51143.80859375 53.690731048583984 47952.06640625 54.127479553222656 45073.41796875 56.79422378540039 46103.38671875 57.069950103759766 978962.875 57.378257751464844 43375.7578125 67.0542221069336 81131.3671875 68.0495834350586 81106.203125 70.2972640991211 52491.20703125 73.9904556274414 53470.0546875 81.04476165771484 108735.40625 82.05269622802734 67523.640625 83.06044006347656 1470653.5 83.1086654663086 45912.73046875 83.34271240234375 52723.72265625 84.29228973388672 50159.18359375 84.63179016113281 59648.703125 92.34855651855469 46323.7421875 93.04481506347656 1055862.875 95.06048583984375 1264238.0 98.16687774658203 55445.34375 105.39340209960938 52708.69921875 107.25267028808594 49031.31640625 109.07613372802734 60787.53125 110.06619262695312 125751.7421875 110.07134246826172 23682290.0 111.0553970336914 87361.5703125 117.99129486083984 45970.24609375 126.68657684326172 51708.9921875 127.1119155883789 190877.921875 136.0870819091797 404363.3125 137.49713134765625 48855.50390625 138.0663299560547 75021.234375 148.08729553222656 66056.9765625 156.076904296875 10052062.0 166.06126403808594 167834.703125 170.09262084960938 96894.0859375 181.1083526611328 340985.15625 192.07684326171875 162375.28125 197.16502380371094 57826.71875 198.14901733398438 92528.5 209.10357666015625 492243.46875 217.1162567138672 52218.3125 220.18112182617188 111443.203125 226.9120635986328 51013.56640625 227.11410522460938 1004286.0 230.93939208984375 58187.94140625 236.16783142089844 50818.31640625 236.1692657470703 31031.48046875 236.17593383789062 2851525.5 264.1709899902344 3904938.75 282.18170166015625 112781.140625 291.2182312011719 120854.3046875 316.0196838378906 48116.703125 335.2080383300781 556357.75 353.21868896484375 5363102.0 353.2333679199219 89463.6484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWE PEPMASS=329.243232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H32N2O4/c1-5-7-8-9-10-11-14(20)18-13(4)16(21)19-15(17(22)23)12(3)6-2/h12-13,15H,5-11H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=HRQMHMTXBRTSCN-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWE SCANS=879 ADDUCT=[M+H]+ EXACTMASS=328.23621 FORMULA=C17H32N2O4 SPLASH=splash10-000i-9320000000-671513ce30f4ed1899a4 MS2_EXPLAINED_INTENSITY=0.9396 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.35850143432617 18125.630859375 52.205474853515625 21187.794921875 54.03904342651367 15923.80078125 54.18354415893555 19881.634765625 54.80223083496094 17536.302734375 56.04950714111328 43616.9296875 56.859832763671875 18300.337890625 57.06993103027344 789030.0625 58.34469985961914 18367.099609375 60.80485916137695 25742.11328125 63.564395904541016 20894.705078125 65.79286193847656 20721.486328125 66.95039367675781 19412.564453125 67.05425262451172 56498.1796875 68.91722106933594 19572.48046875 69.06990814208984 297838.875 69.63948059082031 17930.7109375 70.02876281738281 21954.0546875 70.065185546875 186190.859375 70.07122039794922 19224.12890625 71.8660888671875 19078.376953125 72.04442596435547 27917.1953125 74.06009674072266 39835.9765625 80.5547103881836 18690.271484375 84.08086395263672 123638.625 86.09644317626953 6331618.5 86.09971618652344 24334.33984375 106.81832885742188 17980.927734375 109.10122680664062 57192.66796875 110.07137298583984 36090.51953125 127.11187744140625 188338.46875 129.1023712158203 51850.83203125 129.60455322265625 17724.955078125 132.10203552246094 995127.0625 157.1337127685547 53395.8203125 168.62185668945312 19559.501953125 170.1540985107422 394072.90625 182.15374755859375 19679.3046875 184.93756103515625 17771.388671875 185.09217834472656 32841.74609375 185.12847900390625 25852.70703125 195.85015869140625 17776.9296875 196.16969299316406 31215.0234375 198.1405029296875 25059.587890625 198.14895629882812 1551003.0 203.1392822265625 92851.140625 207.84202575683594 20447.794921875 210.25274658203125 20019.328125 212.19427490234375 29304.48828125 212.20103454589844 1369054.875 212.20773315429688 38025.67578125 224.16485595703125 21770.34765625 226.6653594970703 19569.484375 228.15972900390625 22197.236328125 234.94424438476562 18696.966796875 240.19598388671875 887780.8125 240.2039794921875 32342.232421875 245.96173095703125 20631.64453125 257.9728088378906 20676.8828125 262.5843200683594 21481.373046875 306.2752380371094 20177.671875 311.1961975097656 117112.421875 329.1271667480469 25087.42578125 329.17108154296875 39081.65234375 329.2073974609375 81657.109375 329.2802429199219 21778.306640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWF PEPMASS=344.254367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWF SCANS=688 ADDUCT=[M+H]+ EXACTMASS=343.24711 FORMULA=C17H33N3O4 SPLASH=splash10-003r-7923000000-3532310e5647ae644352 MS2_EXPLAINED_INTENSITY=0.8404 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.07127380371094 43871.77734375 56.04951858520508 202668.421875 57.0699348449707 1736761.375 57.214839935302734 46257.11328125 57.997528076171875 45166.80078125 60.8792610168457 44513.0625 62.21028137207031 51088.28515625 67.05427551269531 267105.28125 69.06993865966797 244438.9375 70.06523895263672 104161.453125 70.76189422607422 42100.0625 72.04444885253906 78686.1015625 73.59716796875 43432.8671875 74.2762680053711 39981.32421875 74.97113037109375 50210.35546875 77.79524230957031 39965.9375 79.91427612304688 41000.51953125 79.92979431152344 45394.171875 82.40835571289062 41216.64453125 83.06034851074219 144797.21875 84.04446411132812 394123.875 84.07750701904297 38978.4921875 84.07778930664062 52911.609375 84.08079528808594 16696422.0 84.08374786376953 75862.3125 84.08409881591797 60995.71484375 85.06488037109375 71883.1953125 85.96435546875 40965.00390625 86.1891860961914 55185.1640625 88.07576751708984 58727.62109375 90.05522155761719 49965.30078125 90.4621353149414 46386.3046875 95.049072265625 69959.4765625 95.06607818603516 44458.01953125 101.07096862792969 45763.64453125 101.10743713378906 435609.53125 101.9450454711914 42161.19921875 102.09140014648438 64491.72265625 103.70117950439453 49276.70703125 104.80241394042969 42219.171875 105.29042053222656 39571.34375 106.57428741455078 41401.80859375 109.10135650634766 169847.546875 109.24962615966797 46100.12890625 110.09646606445312 81801.1015625 111.09183502197266 230580.640625 112.0758056640625 338650.375 119.52369689941406 49899.625 126.1277847290039 87972.53125 127.11173248291016 274145.28125 129.063720703125 46525.03515625 129.09593200683594 63503.62109375 129.1023712158203 14792473.0 129.1087188720703 65155.95703125 130.0500030517578 248444.15625 130.08641052246094 2336519.0 144.13839721679688 213994.8125 147.07669067382812 242416.140625 147.11294555664062 2962692.75 147.11688232421875 70429.8671875 155.1180419921875 112239.7265625 159.0950164794922 42855.31640625 163.5347442626953 43721.54296875 170.15420532226562 127406.5 176.57119750976562 40745.23046875 178.89755249023438 42486.9921875 182.1289520263672 52903.328125 194.1829071044922 46757.8203125 198.14913940429688 394138.3125 200.13937377929688 116220.6328125 201.12347412109375 155786.5 210.18540954589844 350995.46875 218.15025329589844 540783.625 237.1963653564453 782071.5625 255.17034912109375 84658.203125 255.2069549560547 3415551.5 261.5230712890625 47114.41796875 273.217529296875 485224.28125 276.60430908203125 42664.3828125 319.6319274902344 42412.5234375 326.2437744140625 234272.625 327.20196533203125 48039.0625 327.2281799316406 131866.3125 344.19036865234375 53786.1953125 344.22869873046875 168464.90625 344.254638671875 7248807.5 361.5683288574219 44266.12109375 369.01922607421875 47070.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWG PEPMASS=330.238791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWG SCANS=677 ADDUCT=[M+NH3+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-003r-8922000000-25e777da910f9a10b660 MS2_EXPLAINED_INTENSITY=0.8666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.379302978515625 40981.9609375 55.054325103759766 45047.56640625 56.04953384399414 248229.671875 57.069915771484375 2169920.25 59.68149185180664 41443.77734375 60.775150299072266 38874.37109375 61.34616470336914 43122.33984375 67.05426788330078 414714.75 69.06990051269531 287983.15625 69.65184783935547 38747.4453125 70.06511688232422 225428.140625 75.05380249023438 37287.1484375 77.55633544921875 37765.84765625 80.5836181640625 34444.0546875 84.04437255859375 210676.65625 84.08074188232422 17508160.0 84.08372497558594 50375.88671875 84.08417510986328 46691.14453125 85.06482696533203 72089.3046875 86.09645080566406 932156.1875 96.10488891601562 36760.88671875 101.10736846923828 436905.34375 109.1012191772461 129615.0625 109.31301879882812 39783.47265625 110.20829010009766 36422.83984375 111.09172821044922 271434.15625 112.07576751708984 342762.0 123.34378814697266 45687.7890625 126.09590911865234 36481.98828125 126.12772369384766 164227.96875 127.11185455322266 268244.5625 129.0958709716797 76546.28125 129.102294921875 17475146.0 129.10775756835938 50437.12109375 129.1085968017578 51354.41015625 130.0500030517578 49633.24609375 130.0863494873047 925606.75 130.1055450439453 43317.11328125 141.10243225097656 60852.203125 144.1383819580078 131622.046875 147.07644653320312 124236.515625 147.1128692626953 1074238.75 156.1025390625 49036.64453125 156.1383819580078 132116.4375 173.7986297607422 38884.15625 184.13320922851562 195814.96875 186.12379455566406 104364.6328125 187.1077423095703 284920.4375 199.1441650390625 230029.375 204.1343231201172 548811.8125 205.458740234375 38765.92578125 210.1853485107422 323706.34375 237.19618225097656 887172.5 251.47523498535156 37722.24609375 255.20687866210938 3617079.25 268.01300048828125 39959.5234375 273.21734619140625 147084.421875 312.2281188964844 334766.0 313.2122497558594 177623.125 330.2146911621094 241683.671875 330.2388916015625 6612353.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWH PEPMASS=295.201599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Ala-Pro (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWH SCANS=6159 ADDUCT=[M-H2O+H]+ EXACTMASS=312.20491 FORMULA=C16H28N2O4 SPLASH=splash10-0udr-1930000000-41c0270aec2acf49bcdd MS2_EXPLAINED_INTENSITY=0.6959 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.112083435058594 2790.52685546875 51.24959182739258 3145.291015625 51.74989318847656 2901.372802734375 51.759151458740234 2561.9208984375 53.33290481567383 3838.3828125 53.688232421875 2783.146728515625 55.61280822753906 2753.574462890625 63.97105026245117 2606.868408203125 68.19364166259766 2846.033447265625 72.08086395263672 27486.76171875 74.54217529296875 2663.566650390625 79.52009582519531 2911.21630859375 80.04962921142578 7894.8193359375 80.17761993408203 2968.50244140625 83.11699676513672 2999.291748046875 87.23833465576172 2501.63671875 89.59776306152344 2739.42919921875 90.97675323486328 16441.603515625 91.90704345703125 3283.3037109375 100.11219787597656 186624.5 104.62875366210938 2880.788330078125 106.17871856689453 2755.37841796875 108.04451751708984 7400.59130859375 112.6703872680664 3281.8896484375 114.81434631347656 2542.326904296875 120.6047592163086 2784.15478515625 125.3172607421875 3244.7080078125 126.05524444580078 19909.8125 136.0394744873047 104102.328125 139.28712463378906 2639.824462890625 144.26214599609375 2521.7939453125 145.06573486328125 2724.09619140625 162.99740600585938 2983.1923828125 164.9207000732422 5198.34765625 174.1227569580078 2703.820556640625 178.08641052246094 61474.984375 180.06576538085938 28944.951171875 203.25804138183594 2344.51318359375 208.0050048828125 2548.10986328125 218.56179809570312 3345.64111328125 219.05743408203125 2906.986083984375 222.1125946044922 39082.94921875 222.96322631835938 2790.38134765625 226.9518280029297 3433.42822265625 261.08319091796875 2625.141357421875 276.1783142089844 2907.127685546875 278.7806396484375 2608.896484375 294.6865234375 3385.770263671875 295.0885925292969 4784.998046875 295.1155700683594 3032.489501953125 295.2018737792969 87036.203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWI PEPMASS=315.227718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)17-12(4)15(20)18-14(11(2)3)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BUMKVLFZJYITRT-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWI SCANS=841 ADDUCT=[M+H]+ EXACTMASS=314.22056 FORMULA=C16H30N2O4 SPLASH=splash10-000i-9420000000-fc56577a1dd9974e61d8 MS2_EXPLAINED_INTENSITY=0.9361 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.70566940307617 17471.916015625 54.00420379638672 16442.791015625 54.7224235534668 19465.951171875 54.875404357910156 16577.9921875 55.054317474365234 116614.15625 57.0699462890625 1038052.9375 58.337100982666016 16088.5322265625 59.71499252319336 15906.2080078125 60.0444450378418 24589.412109375 67.05423736572266 61117.55078125 68.05398559570312 18142.880859375 68.13533782958984 17549.017578125 69.0699462890625 309212.5 70.06519317626953 44953.390625 72.04452514648438 15115.794921875 72.08081817626953 1996632.875 72.08271026611328 23556.154296875 75.0553207397461 48755.0390625 78.8423843383789 15673.0615234375 84.08075714111328 25987.759765625 86.09297943115234 16395.451171875 86.09339904785156 31125.00390625 86.09645080566406 6092286.5 86.09956359863281 22395.78515625 86.56879425048828 17873.52734375 100.54454040527344 15783.025390625 101.72915649414062 15226.1982421875 104.29933166503906 15264.6953125 106.2586669921875 16709.369140625 108.79134368896484 17424.10546875 109.10135650634766 89772.921875 118.06529235839844 182895.734375 118.0864028930664 172973.203125 120.08068084716797 17534.60546875 127.11188507080078 361670.03125 130.06520080566406 45431.57421875 132.10205078125 1259852.25 132.1053924560547 27778.017578125 132.43202209472656 16425.30078125 143.1179962158203 249573.671875 144.0809326171875 129259.1328125 146.06016540527344 21326.16015625 146.34597778320312 18184.3984375 156.13839721679688 90797.25 156.73348999023438 18343.7109375 158.09677124023438 16649.34765625 170.1538848876953 79629.6328125 171.07656860351562 50181.4296875 171.09193420410156 46190.84375 171.1128387451172 40498.98046875 172.0996551513672 59665.58203125 180.34173583984375 17224.48828125 184.1333465576172 534039.25 189.1234588623047 218051.984375 198.12306213378906 15340.583984375 198.14901733398438 387187.625 198.18539428710938 409717.9375 212.1943817138672 22005.939453125 212.20106506347656 1091260.125 214.6172332763672 18244.27734375 214.93844604492188 18096.69140625 218.2659149169922 17529.599609375 226.1803436279297 361032.40625 228.4778594970703 15252.1015625 240.1879425048828 20572.80859375 240.19598388671875 662636.1875 243.5099639892578 15464.857421875 246.86302185058594 16124.1240234375 252.4305877685547 17804.279296875 258.2110595703125 13997.376953125 271.217041015625 141483.65625 297.1809387207031 22204.1640625 297.2181701660156 20023.671875 315.1921081542969 60486.25 315.2071533203125 229453.40625 332.6519775390625 19186.759765625 340.6348571777344 18539.279296875 341.56329345703125 16519.455078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWJ PEPMASS=457.32437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H40N8O4/c1-2-3-4-5-6-11-16(29)27-14(9-7-12-25-19(21)22)17(30)28-15(18(31)32)10-8-13-26-20(23)24/h14-15H,2-13H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1 INCHIAUX=FRJSOHDHBHRGQL-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWJ SCANS=659 ADDUCT=[M+H]+ EXACTMASS=456.31725 FORMULA=C20H40N8O4 SPLASH=splash10-0ab9-9811800000-f5ba1c8653a961342374 MS2_EXPLAINED_INTENSITY=0.7204 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.8139533996582 124790.8125 50.819541931152344 15170.6640625 51.49485397338867 7287.0068359375 56.049591064453125 10074.9384765625 57.06993865966797 244221.375 59.09791946411133 8309.2275390625 60.05567932128906 221870.8125 63.71099090576172 7494.31787109375 63.74850082397461 8324.3095703125 66.43661499023438 8273.9462890625 67.05431365966797 41460.3359375 68.0495376586914 24263.349609375 70.0651626586914 1794016.0 71.04918670654297 114765.34375 71.52557373046875 9302.6708984375 72.05561065673828 10187.228515625 72.08082580566406 191020.265625 72.25018310546875 7523.2177734375 80.35177612304688 8015.85498046875 82.06519317626953 15801.494140625 82.45389556884766 8376.3154296875 82.46540069580078 7093.95654296875 83.02057647705078 7388.77490234375 83.0604248046875 12104.302734375 84.0444107055664 35229.64453125 84.080810546875 682783.625 84.08224487304688 7866.40673828125 85.06483459472656 7711.39013671875 85.07606506347656 32481.669921875 88.07576751708984 45742.3046875 90.83159637451172 8325.892578125 95.0604476928711 143950.515625 97.07426452636719 12537.6025390625 97.07609558105469 166668.53125 98.06016540527344 61389.71484375 99.04410552978516 9313.859375 99.09161376953125 20818.041015625 101.10723876953125 11439.2490234375 109.10120391845703 12913.2451171875 110.07135009765625 35573.21484375 112.08704376220703 564932.3125 113.07107543945312 59964.7109375 114.10267639160156 172452.390625 115.08672332763672 484157.78125 116.07072448730469 300037.625 124.08695983886719 8616.9990234375 126.12791442871094 24832.4375 127.11180114746094 25450.375 129.10238647460938 312421.28125 130.0500030517578 14869.1513671875 130.0863800048828 54924.76953125 130.09765625 174097.09375 133.0972900390625 12962.4091796875 136.2544403076172 8182.9560546875 139.0978546142578 15554.71484375 140.0819549560547 52735.79296875 141.0661163330078 13206.8525390625 142.05621337890625 7410.15283203125 144.1349334716797 14704.140625 144.13839721679688 213805.953125 147.07652282714844 10126.1181640625 147.11285400390625 28533.126953125 151.0865936279297 13250.6533203125 152.10682678222656 8454.81640625 157.10848999023438 46196.9375 158.09249877929688 301391.0 159.07650756835938 8948.3916015625 165.4064178466797 8941.888671875 167.0821075439453 8868.443359375 175.1190643310547 883311.0 175.12289428710938 7388.14453125 175.12437438964844 15311.51171875 177.10250854492188 45893.88671875 183.6042938232422 8488.236328125 198.1857147216797 10995.3515625 203.1755828857422 15931.2421875 209.14013671875 10927.4375 219.12413024902344 17206.513671875 220.3260498046875 8101.41259765625 222.1965789794922 15350.3994140625 223.18055725097656 26139.029296875 225.1956024169922 8211.4296875 236.15074157714844 16836.634765625 238.19168090820312 54259.1484375 239.7425537109375 8853.5341796875 241.1910858154297 28827.099609375 242.17539978027344 64332.625 254.16123962402344 25183.267578125 255.2069549560547 14981.75390625 266.18634033203125 19572.107421875 283.213134765625 124425.25 284.1971740722656 47971.38671875 297.1672668457031 16823.166015625 300.2398986816406 12562.8369140625 301.22369384765625 403661.125 301.2349548339844 12423.1318359375 329.2800598144531 14491.521484375 362.25469970703125 9218.9609375 397.29241943359375 91909.734375 398.27606201171875 20860.470703125 401.3119812011719 44439.65625 415.3033142089844 63799.00390625 422.2876892089844 16345.9091796875 423.2726135253906 8403.357421875 433.0749816894531 7827.82568359375 439.28460693359375 9974.29296875 439.3142395019531 313641.28125 440.29827880859375 108038.0390625 457.3245544433594 2925310.25 457.3745422363281 378156.28125 457.3919372558594 6500.76806640625 458.26324462890625 9372.447265625 458.32684326171875 15496.0390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWK PEPMASS=415.266517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N6O5/c1-2-3-4-5-6-9-15(26)23-12(8-7-10-22-18(20)21)16(27)24-13(17(28)29)11-14(19)25/h12-13H,2-11H2,1H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-/m0/s1 INCHIAUX=QDZSCTZZZPDLJG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWK SCANS=1064 ADDUCT=[M+H]+ EXACTMASS=414.25907 FORMULA=C18H34N6O5 SPLASH=splash10-014i-9721600000-a2b4515189278a782da8 MS2_EXPLAINED_INTENSITY=0.6911 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.01200485229492 5038.57421875 55.02907180786133 9386.318359375 55.054344177246094 5592.71826171875 56.04961013793945 9258.1123046875 57.06996536254883 221122.46875 58.06521987915039 15022.765625 58.073280334472656 5940.6513671875 59.89088439941406 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416.2508239746094 35471.234375 416.26678466796875 6236.44580078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWL PEPMASS=415.266213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N6O5/c1-2-3-4-5-6-9-15(26)23-12(8-7-10-22-18(20)21)16(27)24-13(17(28)29)11-14(19)25/h12-13H,2-11H2,1H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-/m0/s1 INCHIAUX=QDZSCTZZZPDLJG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWL SCANS=672 ADDUCT=[M+H]+ EXACTMASS=414.25907 FORMULA=C18H34N6O5 SPLASH=splash10-014i-9711800000-b4b927609280be983673 MS2_EXPLAINED_INTENSITY=0.6763 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04949188232422 51158.96875 56.313934326171875 43024.6328125 57.06993865966797 1836244.375 60.055686950683594 950335.5 66.59001159667969 54025.70703125 67.05426788330078 201305.921875 67.06600189208984 53696.84765625 70.02880859375 672290.375 70.06517791748047 6611586.5 71.0491943359375 641618.9375 72.0808334350586 908890.75 73.99199676513672 49846.4453125 74.02374267578125 77008.34375 75.22156524658203 48575.38671875 79.16572570800781 46986.59375 84.04441833496094 119857.453125 84.08086395263672 305693.625 85.07616424560547 70255.78125 87.05534362792969 3280654.0 87.29694366455078 49291.171875 88.03934478759766 1040791.75 88.07571411132812 156658.921875 95.06046295166016 839939.625 96.04454803466797 56669.66796875 97.07611846923828 485303.53125 98.02368927001953 186416.203125 98.06011199951172 111671.6640625 99.09186553955078 61361.37109375 101.69308471679688 46169.484375 109.10124206542969 207726.765625 110.02372741699219 74189.3984375 110.07132720947266 419502.71875 111.51825714111328 45634.95703125 112.0870590209961 1948938.625 113.03436279296875 52474.31640625 113.07109832763672 288717.84375 114.1026840209961 597936.0625 115.05027770996094 186794.734375 115.08673095703125 1346683.125 116.0342788696289 92689.453125 116.07075500488281 1020721.3125 119.54138946533203 46989.5390625 125.07113647460938 138302.1875 126.1278076171875 65472.1953125 127.1118392944336 399681.78125 129.1023712158203 143855.1875 129.5930938720703 53878.8359375 130.09765625 680224.4375 133.06094360351562 319809.09375 133.09739685058594 47830.421875 138.06626892089844 67187.609375 139.08714294433594 60316.6640625 140.08187866210938 236011.40625 141.06585693359375 122691.0 141.57611083984375 54142.02734375 144.06576538085938 73788.6796875 144.13839721679688 747127.5 150.05508422851562 147781.359375 151.08670043945312 123166.3046875 152.0708465576172 166328.046875 157.0725860595703 54410.9296875 157.10867309570312 111949.7109375 158.08868408203125 92913.1875 158.092529296875 1260870.375 161.09213256835938 131797.265625 161.12840270996094 76301.9453125 164.08213806152344 107047.8125 167.08175659179688 59881.09765625 167.85293579101562 48763.7734375 169.0972900390625 53962.765625 175.11907958984375 2360693.5 183.12387084960938 72861.6015625 185.09207153320312 75375.5546875 195.07650756835938 236902.859375 196.06057739257812 363689.71875 196.06634521484375 68905.2265625 196.07177734375 451098.21875 209.10336303710938 109696.4296875 210.0869140625 61330.6796875 212.10317993164062 214726.515625 213.08694458007812 436351.125 213.15972900390625 65255.0234375 216.19259643554688 51271.26953125 223.18089294433594 62144.41015625 236.17568969726562 138385.78125 237.09857177734375 93629.6875 238.0822296142578 207092.484375 238.19146728515625 156220.640625 241.15464782714844 339257.75 241.19149780273438 139568.734375 242.17527770996094 243916.53125 255.10916137695312 321020.71875 266.1864318847656 212436.03125 272.135498046875 305738.625 283.2131652832031 581114.25 284.197265625 162638.546875 301.22369384765625 1102736.0 314.966796875 58208.8125 326.2554626464844 118217.015625 355.23565673828125 53584.2734375 381.2129821777344 115789.515625 397.255615234375 349857.21875 398.2402648925781 1096315.5 415.2665710449219 18378718.0 415.3252258300781 73910.3046875 416.2508850097656 160250.390625 416.2689208984375 60246.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWM PEPMASS=430.266052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N5O6/c1-2-3-4-5-6-9-15(25)23-13(8-7-12-22-19(20)21)17(28)24-14(18(29)30)10-11-16(26)27/h13-14H,2-12H2,1H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,20,21,22)/t13-,14-/m0/s1 INCHIAUX=VGQOIFRQYRERMK-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWM SCANS=696 ADDUCT=[M+H]+ EXACTMASS=429.25873 FORMULA=C19H35N5O6 SPLASH=splash10-001i-9710800000-2fe816b07287147f482c MS2_EXPLAINED_INTENSITY=0.6456 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.59297180175781 43159.8828125 52.655982971191406 47857.0078125 56.04952621459961 180678.609375 57.069942474365234 1240053.625 58.344051361083984 48381.43359375 60.05570602416992 891832.125 61.19144821166992 48599.68359375 64.26078033447266 47274.0 66.77210998535156 41267.91015625 67.05428314208984 106349.5859375 68.0494613647461 94649.71875 70.065185546875 6930284.5 70.44063568115234 44859.0703125 71.04918670654297 473947.09375 71.06855010986328 206228.34375 72.08082580566406 620568.875 73.73535919189453 47204.58984375 74.02375793457031 54378.19140625 74.06005096435547 54750.29296875 74.42741394042969 46557.8203125 75.44129180908203 48191.01171875 82.27473449707031 39910.2421875 83.0604476928711 253336.375 84.04444885253906 3491224.75 84.08084869384766 546421.5 85.02849578857422 128821.578125 85.04772186279297 130213.890625 85.07604217529297 164388.0 86.06000518798828 59091.078125 88.0757064819336 171543.015625 90.11834716796875 44654.0546875 95.0604476928711 715994.3125 97.07608795166016 564692.6875 98.06017303466797 303015.96875 101.0709457397461 118691.7578125 102.05504608154297 2347732.5 107.28067016601562 48866.875 107.53472900390625 41209.16796875 109.10136413574219 98806.5703125 110.07124328613281 123576.609375 112.08705139160156 2092671.625 113.07109832763672 272240.3125 113.09029388427734 52860.49609375 114.05501556396484 71233.09375 114.10273742675781 515521.0625 115.08676147460938 1143678.875 116.06826782226562 88202.78125 116.07075500488281 1356208.25 116.09012603759766 60552.76953125 117.07415008544922 49056.9296875 125.45992279052734 46614.1484375 127.11198425292969 123884.6640625 129.06597900390625 63098.203125 129.1024169921875 208025.03125 130.05007934570312 369188.6875 130.09767150878906 532098.125 130.10061645507812 77034.25 133.09718322753906 87004.0234375 136.8125457763672 44000.421875 140.08204650878906 102006.8125 144.13845825195312 1011847.6875 145.14186096191406 143903.90625 147.0763702392578 107266.1328125 148.06053161621094 206890.359375 154.06118774414062 151139.84375 154.86166381835938 43065.9453125 157.10833740234375 88899.390625 158.09251403808594 1299266.25 159.09605407714844 89835.6953125 175.11911010742188 2007820.75 176.12278747558594 74301.0703125 181.0972900390625 51869.08203125 182.0816192626953 45709.20703125 194.75425720214844 46934.7890625 206.09242248535156 66063.8203125 208.1083984375 50715.0859375 220.89610290527344 53087.015625 227.1031951904297 102548.296875 238.19149780273438 77068.84375 239.00193786621094 49225.4609375 241.12966918945312 62516.328125 241.19149780273438 116379.15625 242.17527770996094 279368.59375 252.0978240966797 80293.453125 256.1545715332031 148578.328125 266.1865234375 222017.015625 269.1244201660156 91777.625 270.1092834472656 69411.6171875 280.5596923828125 51588.61328125 283.2130126953125 530929.6875 284.197265625 165353.75 284.2162780761719 102360.0859375 285.2010498046875 62389.66796875 287.1254577636719 40331.546875 287.13494873046875 224378.0 301.22369384765625 1501336.875 301.23492431640625 68484.2265625 302.22796630859375 103642.7734375 304.1629638671875 43096.47265625 403.2117004394531 45636.30859375 412.25579833984375 129553.671875 413.240478515625 74783.4921875 413.258056640625 64721.21875 430.2666015625 14404497.0 430.2854309082031 2643286.0 430.32342529296875 428691.96875 435.23419189453125 56424.78515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWN PEPMASS=429.281781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N6O5/c1-2-3-4-5-6-9-16(27)24-13(8-7-12-23-19(21)22)17(28)25-14(18(29)30)10-11-15(20)26/h13-14H,2-12H2,1H3,(H2,20,26)(H,24,27)(H,25,28)(H,29,30)(H4,21,22,23)/t13-,14-/m0/s1 INCHIAUX=NKASEJASEDBQOI-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWN SCANS=671 ADDUCT=[M+H]+ EXACTMASS=428.27472 FORMULA=C19H36N6O5 SPLASH=splash10-004i-8710900000-01e37d81bbf2a5ed3486 MS2_EXPLAINED_INTENSITY=0.6474 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.81379318237305 91226.5625 50.945045471191406 82449.21875 51.30007553100586 94438.765625 52.447608947753906 103553.421875 52.81455993652344 94712.109375 54.713260650634766 95185.8515625 56.04951095581055 284947.09375 56.20158767700195 91153.4765625 57.0699462890625 2418286.25 59.49220657348633 95771.34375 60.05569839477539 1798726.5 66.08907318115234 94648.375 67.0542984008789 273467.65625 68.04955291748047 165976.375 70.06361389160156 161737.125 70.06517791748047 13487276.0 71.04917907714844 767099.0625 72.080810546875 1578229.375 74.02359771728516 139490.90625 75.6054916381836 98228.1171875 77.64603424072266 94424.5546875 79.57537078857422 105736.2890625 83.0604248046875 2745369.0 83.0619888305664 112395.5234375 84.04443359375 7457230.0 84.08081817626953 5966507.5 85.02847290039062 135005.890625 85.07605743408203 180884.1875 88.07572174072266 447870.4375 91.67384338378906 100258.359375 91.9140625 99537.140625 94.12211608886719 86742.65625 95.06045532226562 1532146.25 96.04447174072266 108662.296875 97.0760726928711 1234845.0 98.06010437011719 694596.625 99.09170532226562 130007.609375 101.07103729248047 1064142.375 102.05501556396484 221801.90625 105.74259948730469 94024.8046875 105.93458557128906 86749.34375 106.03279113769531 107391.2265625 109.10128021240234 195409.109375 110.07139587402344 196580.375 112.08704376220703 4054021.5 113.0710678100586 751141.3125 114.10266876220703 1500798.375 115.08674621582031 2838229.25 116.07076263427734 2846175.5 124.72889709472656 93166.8515625 125.07112121582031 93897.3203125 126.12782287597656 120340.4453125 127.11184692382812 306281.40625 128.0819549560547 170759.328125 129.06593322753906 222855.15625 129.1023712158203 2549459.25 129.53675842285156 95033.4921875 130.05003356933594 2300686.75 130.08644104003906 263201.15625 130.0976104736328 1536578.0 130.7803497314453 87552.390625 133.09738159179688 141682.546875 140.08189392089844 328863.53125 144.138427734375 4342700.0 147.0765380859375 1466515.875 147.91949462890625 103567.4140625 154.0611572265625 557609.25 157.10862731933594 553840.0 158.09254455566406 2882205.75 171.712158203125 104047.3359375 175.11907958984375 5436157.0 177.80882263183594 94633.40625 178.09744262695312 116859.1640625 178.13404846191406 122781.984375 181.09727478027344 170598.078125 182.81582641601562 100583.0234375 183.5969696044922 95704.296875 190.37437438964844 95620.640625 202.70513916015625 90471.75 213.6216278076172 84746.7890625 214.7071990966797 89116.7421875 220.8276824951172 97753.84375 223.18112182617188 147602.546875 224.1652374267578 131078.765625 226.1187286376953 125972.1796875 227.1027069091797 379987.0625 230.0805206298828 83363.6015625 238.19149780273438 336540.8125 241.12940979003906 101120.4921875 241.19131469726562 541806.4375 242.17544555664062 843936.375 243.14524841308594 123384.0625 251.11387634277344 108760.9609375 251.6800994873047 95735.2265625 252.09814453125 510640.65625 253.43360900878906 107709.265625 255.17063903808594 740446.0625 261.47760009765625 99753.46875 266.1866760253906 298416.875 268.140869140625 169910.359375 269.12493896484375 407674.8125 281.0928955078125 104589.8671875 283.21307373046875 1710409.25 284.1966552734375 513290.03125 286.1514587402344 265962.3125 301.2237243652344 4540233.5 337.1018371582031 109240.03125 341.97772216796875 104003.9765625 373.7454833984375 121558.625 381.0720520019531 108516.765625 384.26055908203125 159681.421875 411.27178955078125 219642.28125 412.2559509277344 725063.25 412.2919006347656 259682.953125 429.2821960449219 33968868.0 429.318603515625 11346823.0 429.3379821777344 217427.109375 430.2665710449219 422092.125 430.2838439941406 185121.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWO PEPMASS=358.244781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Arg-Gly (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)21-12(8-7-10-19-16(17)18)15(25)20-11-14(23)24/h12H,2-11H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=TVINIBVSFMNMRD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWO SCANS=681 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4i-7629000000-f6082319ba854430b1be MS2_EXPLAINED_INTENSITY=0.654 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543098449707 169707.65625 56.64091491699219 52707.265625 57.06991958618164 2279974.25 57.24753189086914 52050.38671875 58.6091423034668 50462.13671875 60.05567169189453 734548.6875 66.08032989501953 55754.84375 66.94014739990234 50179.1328125 67.05426788330078 230671.203125 68.0495834350586 82003.4140625 68.46149444580078 58330.140625 70.0651626586914 8674309.0 71.0491943359375 812781.6875 72.080810546875 1042345.75 73.20907592773438 56547.95703125 76.03929138183594 100518.0859375 77.20360565185547 53109.14453125 77.20724487304688 49009.40625 80.69425201416016 51290.94140625 82.065185546875 70948.90625 83.08566284179688 61014.578125 84.08084106445312 94814.265625 84.86022186279297 58190.6171875 85.0760726928711 185265.1875 86.09642028808594 279821.53125 88.04917907714844 56245.3046875 88.0757064819336 390507.125 88.07715606689453 55104.15234375 95.06044006347656 1523399.125 95.9510269165039 53197.87890625 97.0760726928711 870255.0 97.8360595703125 56450.296875 98.06011199951172 373596.15625 100.05062866210938 129533.5 102.96601867675781 52065.9140625 109.07620239257812 66229.421875 109.10128784179688 213473.1875 110.06013488769531 224608.421875 111.09172058105469 63669.91015625 112.08702087402344 3654621.25 113.07106018066406 418775.6875 114.10265350341797 832358.875 115.08670806884766 2134189.25 116.07071685791016 746302.5 121.82921600341797 58035.765625 124.85814666748047 51554.83203125 126.12775421142578 88637.9453125 127.08680725097656 226507.140625 127.11186218261719 337671.65625 128.07089233398438 58257.09375 129.10227966308594 96001.8671875 130.09759521484375 729154.0 140.08187866210938 206829.59375 141.0662841796875 62682.29296875 141.38743591308594 54511.9609375 144.138427734375 1396196.5 152.08200073242188 89145.71875 155.0815887451172 77453.0390625 156.065673828125 683875.4375 157.10894775390625 99450.671875 158.09246826171875 891943.375 172.10809326171875 514125.9375 173.0921630859375 547271.8125 174.076171875 58135.63671875 175.11907958984375 827447.75 183.14930725097656 62699.80078125 184.13320922851562 131669.375 197.10340881347656 57763.37109375 198.0874786376953 245678.421875 205.84278869628906 57378.640625 215.114013671875 1009852.0 219.36260986328125 61579.78515625 223.18023681640625 88404.0546875 232.14053344726562 130046.4765625 238.19143676757812 396487.6875 241.19122314453125 233614.046875 242.17538452148438 154415.953125 245.16123962402344 236673.203125 266.1864318847656 922808.0 281.1861877441406 87362.2734375 283.2129211425781 1179819.25 284.1956787109375 78277.0390625 284.2527160644531 63897.69921875 294.8848571777344 57314.2890625 298.21173095703125 61192.06640625 299.1967468261719 360323.6875 301.2235107421875 782772.0 304.0639343261719 53678.73828125 323.2078552246094 96368.71875 332.2506103515625 51257.8046875 340.2352294921875 103041.7890625 341.21881103515625 235686.09375 358.20721435546875 83964.5390625 358.24505615234375 19765640.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWP PEPMASS=438.282333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWP SCANS=1046 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-4911500000-83b4a82c78ed2b205f6d MS2_EXPLAINED_INTENSITY=0.7258 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.53537368774414 35620.75 57.06996154785156 604490.3125 58.530174255371094 35887.84765625 60.055721282958984 533766.1875 64.01184844970703 38533.07421875 64.70494079589844 36148.7578125 67.05428314208984 71684.171875 68.04955291748047 104897.859375 70.06520080566406 4464451.0 71.04915618896484 263512.8125 72.08082580566406 640784.8125 72.23023986816406 41420.34375 78.66793823242188 46830.296875 81.04483795166016 71391.4375 82.05268859863281 43435.703125 83.06045532226562 541472.0 84.08081817626953 90436.859375 85.0760726928711 62997.9765625 85.81726837158203 40993.17578125 88.07577514648438 87167.7109375 89.7438735961914 40036.78125 93.04483032226562 465839.78125 95.06050109863281 945985.625 96.64952850341797 37690.1484375 97.07611083984375 384628.75 97.761474609375 51583.81640625 98.06021118164062 106325.078125 101.06017303466797 40273.2109375 103.4935073852539 39564.5703125 108.54175567626953 42896.140625 109.1014175415039 52379.27734375 110.07144165039062 9182729.0 110.83644104003906 35971.84375 111.8939208984375 32920.98828125 112.08710479736328 1499715.75 113.07109069824219 137047.765625 114.10272216796875 483981.71875 115.08676147460938 880660.6875 116.07080841064453 862163.5625 121.099609375 41310.33984375 123.0555648803711 93246.7265625 127.1119613647461 94168.2421875 130.09765625 564434.75 134.35427856445312 39692.78125 137.1214141845703 37662.81640625 140.08206176757812 161904.046875 142.8087158203125 39676.9296875 144.13853454589844 367040.40625 155.09274291992188 58710.59765625 156.0769500732422 1639284.875 156.0811309814453 82795.2109375 157.10874938964844 192490.515625 158.09259033203125 1304908.0 175.11917114257812 1557723.625 183.82630920410156 42537.265625 189.77545166015625 41807.9765625 201.52853393554688 40436.19921875 214.28590393066406 41376.40234375 215.50840759277344 37755.82421875 217.1088409423828 88644.8203125 223.1812286376953 114004.109375 229.28701782226562 42294.51953125 236.1760711669922 249854.78125 238.19186401367188 52896.16796875 241.19155883789062 91648.5546875 242.17543029785156 499796.65625 249.9119873046875 39709.1171875 264.1708984375 192987.0625 266.2712097167969 41261.21875 277.1410827636719 39075.5703125 277.7022705078125 39886.1328125 278.1255187988281 43914.47265625 282.8014221191406 40718.12109375 283.2131652832031 837666.4375 284.19677734375 218460.390625 295.15142822265625 53514.3046875 301.21246337890625 58921.1015625 301.2237548828125 3375277.0 360.2401428222656 60478.3671875 403.2462463378906 50012.04296875 420.27197265625 229684.03125 421.25616455078125 460321.71875 432.5803527832031 45203.5546875 438.28277587890625 12239468.0 446.6292419433594 44144.8828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWQ PEPMASS=438.282227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H35N7O4/c1-2-3-4-5-6-9-17(28)26-15(8-7-10-24-20(21)22)18(29)27-16(19(30)31)11-14-12-23-13-25-14/h12-13,15-16H,2-11H2,1H3,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24)/t15-,16-/m0/s1 INCHIAUX=CZRWDKQBLDHZOO-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWQ SCANS=14307 ADDUCT=[M+H]+ EXACTMASS=437.27505 FORMULA=C20H35N7O4 SPLASH=splash10-01p9-6912700000-2c6cf14250985ce5a57f MS2_EXPLAINED_INTENSITY=0.6424 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.849571228027344 2906.8427734375 55.35393142700195 2840.463623046875 57.0699348449707 14208.625 60.055686950683594 4637.0283203125 61.57981872558594 2947.873291015625 63.53922653198242 2760.213623046875 68.23267364501953 2544.033203125 70.06517791748047 74155.1796875 71.04917907714844 4444.89306640625 72.08086395263672 6842.62890625 82.72378540039062 2878.666015625 83.06044006347656 9523.6357421875 83.7198257446289 3068.9130859375 88.9681625366211 2922.242919921875 89.05973052978516 4346.111328125 91.06551361083984 2827.202880859375 93.0447769165039 3346.641357421875 95.06041717529297 12879.6044921875 97.0760726928711 8978.705078125 104.86946868896484 2707.916015625 108.47021484375 2670.245849609375 110.07142639160156 101439.0859375 112.0870590209961 21557.80859375 114.1026840209961 6586.26513671875 114.63043212890625 3104.451416015625 115.08679962158203 13314.2255859375 116.07074737548828 4679.546875 117.38877868652344 2702.312744140625 122.93022155761719 2993.086181640625 130.09767150878906 9232.7705078125 130.6206817626953 3067.674072265625 133.08604431152344 4635.7626953125 136.54574584960938 2709.18896484375 143.00503540039062 2629.562744140625 144.138427734375 5786.32568359375 156.0768280029297 16293.1083984375 158.09254455566406 10672.5927734375 165.68544006347656 2827.952392578125 175.1190948486328 10874.9384765625 198.6788330078125 3025.419677734375 213.44796752929688 2760.315185546875 239.14877319335938 3443.445556640625 242.17539978027344 4089.3515625 264.17095947265625 4236.28466796875 283.21337890625 18348.9375 301.2236633300781 49124.53515625 347.4244689941406 3020.92333984375 420.2718200683594 4006.59033203125 421.2558288574219 4107.5498046875 421.3526306152344 5537.3232421875 438.2827453613281 177174.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWR PEPMASS=414.307311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N5O4/c1-4-6-7-8-9-12-16(26)24-15(11-10-13-23-20(21)22)18(27)25-17(19(28)29)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t14-,15-,17-/m0/s1 INCHIAUX=KIEZGSRPZODZRE-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWR SCANS=751 ADDUCT=[M+H]+ EXACTMASS=413.3002 FORMULA=C20H39N5O4 SPLASH=splash10-03di-9511800000-088401196718b8169948 MS2_EXPLAINED_INTENSITY=0.6608 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.021873474121094 189519.765625 55.029083251953125 236915.71875 57.06993103027344 4560325.0 60.055686950683594 3718678.5 60.25199508666992 185558.671875 67.05423736572266 625371.3125 67.19680786132812 214636.28125 67.77035522460938 193796.71875 68.04948425292969 454390.90625 69.0699234008789 1147199.75 70.06336975097656 238322.65625 70.0651626586914 23627778.0 70.06694030761719 196340.390625 71.04918670654297 2012439.625 72.08082580566406 2753485.75 75.66746520996094 223043.265625 77.90234375 179794.1875 78.99517059326172 179196.0 82.34149932861328 172579.1875 85.07611083984375 324229.0 86.0964584350586 25342840.0 88.07573699951172 804542.1875 95.06044006347656 2757301.25 95.42108917236328 189583.078125 97.0760269165039 1350168.25 98.06011199951172 565929.625 102.90550994873047 182036.234375 104.3290786743164 208320.578125 108.63219451904297 179975.421875 110.07132720947266 1133694.0 111.07470703125 222394.3125 111.10443878173828 178739.78125 112.08702087402344 7351192.5 113.07111358642578 1547850.625 114.1026611328125 2467791.0 115.08671569824219 4269726.5 116.07074737548828 4179725.25 118.05596923828125 181187.734375 126.53433227539062 208329.734375 127.11183166503906 552219.4375 130.0976104736328 2233618.5 132.1019287109375 544616.9375 133.09716796875 361476.75 140.0819854736328 660789.3125 144.13839721679688 4236996.5 144.51803588867188 210105.84375 156.11314392089844 445515.5 156.36642456054688 201146.890625 157.10862731933594 247320.734375 158.0882568359375 240549.96875 158.09251403808594 5636818.0 163.7282257080078 184098.40625 174.43785095214844 163535.265625 175.02870178222656 197444.21875 175.1190643310547 7968781.0 179.0828857421875 220212.609375 183.14930725097656 342789.90625 198.18536376953125 251013.25 212.12881469726562 236010.46875 212.2010040283203 1235065.375 219.81948852539062 184058.515625 223.1804962158203 204734.859375 225.1710968017578 206581.0625 228.17051696777344 396966.875 238.19140625 576526.0 240.1959991455078 677113.875 241.19102478027344 943849.25 242.17503356933594 1748756.375 254.15000915527344 204994.265625 265.1748352050781 207966.703125 266.1867980957031 1020567.8125 271.1766052246094 1334963.0 283.2131652832031 2465554.75 284.19708251953125 1563968.0 301.2236328125 13064655.0 304.02703857421875 193276.78125 396.29736328125 260244.890625 397.28045654296875 308342.46875 414.2712097167969 377247.4375 414.30767822265625 68054392.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWS PEPMASS=429.318298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWS SCANS=662 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-8710900000-3f7c320a0a43e0e2c1fe MS2_EXPLAINED_INTENSITY=0.6637 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.208740234375 94388.1796875 54.463050842285156 99850.859375 55.05436325073242 164126.75 55.21514129638672 93945.6796875 56.04955291748047 252037.75 57.002342224121094 86764.375 57.0699462890625 2690328.5 60.05569839477539 2007055.125 62.924156188964844 82557.171875 67.05432891845703 322475.40625 68.04955291748047 183903.1875 70.065185546875 14326292.0 70.06671905517578 185662.5625 70.06696319580078 104265.0859375 71.04917907714844 685654.6875 72.08084106445312 1258802.25 73.7320785522461 97017.53125 74.0237808227539 88825.40625 74.8639907836914 103477.2265625 80.2031021118164 94613.0078125 80.48065948486328 99293.890625 83.06044006347656 2144594.75 84.04444885253906 6770996.5 84.04615020751953 215246.78125 84.0808334350586 7395163.5 84.0821762084961 77122.578125 85.0284194946289 163644.109375 85.07606506347656 144382.890625 86.05996704101562 95042.5625 87.07907104492188 143343.90625 88.0757827758789 513615.125 95.02006530761719 95606.390625 95.06047058105469 1407039.0 97.07610321044922 1181352.5 98.06014251708984 451127.75 99.091796875 127866.140625 101.07106018066406 1449902.25 101.10746002197266 181243.078125 102.05499267578125 237061.484375 102.09142303466797 107180.9921875 109.10123443603516 189806.296875 112.07584381103516 171963.40625 112.08705139160156 4465150.5 113.0710220336914 580522.25 113.10692596435547 86722.09375 114.10273742675781 1614488.25 115.08673858642578 3219995.25 115.08930206298828 73754.25 116.07077026367188 3300962.5 126.12787628173828 149854.75 127.11190795898438 283753.125 129.0659637451172 359524.6875 129.10240173339844 2780869.75 130.04998779296875 2212516.0 130.08628845214844 181499.265625 130.09762573242188 1646076.75 133.09725952148438 109045.140625 140.08192443847656 327704.0 144.138427734375 3937430.5 144.9652862548828 93438.7109375 147.07656860351562 1410188.25 154.06118774414062 368243.03125 157.10842895507812 422268.96875 158.092529296875 3187605.0 158.0967254638672 126349.1328125 170.431396484375 106837.6953125 170.95361328125 110124.8671875 175.1190948486328 5309975.5 175.12283325195312 98328.4921875 181.0972137451172 263027.90625 182.1544647216797 104135.96875 186.27516174316406 108079.3828125 198.18545532226562 112217.8203125 206.0924530029297 111583.515625 223.1802978515625 227562.296875 224.1032257080078 209140.171875 226.11862182617188 178799.40625 227.1027374267578 403113.65625 227.17581176757812 180342.53125 237.22743225097656 99173.1328125 238.19155883789062 278078.0625 241.1297149658203 158555.40625 241.19131469726562 317489.3125 242.17527770996094 730911.5625 243.145263671875 113333.7578125 252.09811401367188 301105.5 255.1705780029297 771997.25 265.376220703125 96761.9296875 266.1866149902344 197943.203125 268.14080810546875 155585.0625 269.1247253417969 378566.3125 283.2131042480469 1623910.25 284.19696044921875 569361.1875 286.1511535644531 412990.90625 297.1105041503906 106271.0859375 301.2236633300781 3748271.0 303.17718505859375 121937.6796875 327.8434143066406 97581.65625 331.85797119140625 91600.4140625 384.2602844238281 109387.265625 387.4747619628906 102225.9921875 394.2463684082031 94093.1796875 409.3996887207031 95062.7578125 411.271240234375 142001.9375 411.3078308105469 164024.375 412.25567626953125 397271.78125 412.2922058105469 317502.53125 429.2822265625 30596022.0 429.3186950683594 13292466.0 430.2662353515625 440296.125 432.0982360839844 110139.921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWT PEPMASS=429.31842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N6O4/c1-2-3-4-5-6-12-17(27)25-15(11-9-14-24-20(22)23)18(28)26-16(19(29)30)10-7-8-13-21/h15-16H,2-14,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t15-,16-/m0/s1 INCHIAUX=VJCHNKJOFJEJIW-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWT SCANS=14299 ADDUCT=[M+H]+ EXACTMASS=428.3111 FORMULA=C20H40N6O4 SPLASH=splash10-004i-9600800000-8649592cf0bcae0c05f0 MS2_EXPLAINED_INTENSITY=0.5734 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.02233123779297 2768.403076171875 57.06991958618164 8664.4365234375 60.0556755065918 8518.0869140625 61.515628814697266 2601.219970703125 63.381526947021484 2823.314697265625 65.55687713623047 2806.906494140625 70.0651626586914 62978.921875 72.08074951171875 4558.3876953125 76.55628204345703 2491.972900390625 79.15593719482422 2595.168701171875 80.63953399658203 2769.161865234375 81.70601654052734 2830.758056640625 84.04446411132812 3130.38134765625 84.08082580566406 84452.078125 86.552978515625 3326.33740234375 90.67138671875 2770.878173828125 95.06045532226562 4276.4091796875 97.59782409667969 2636.925537109375 109.3395767211914 3357.91455078125 110.07131958007812 5867.82177734375 112.08704376220703 15431.4638671875 114.10271453857422 4091.678955078125 114.1199722290039 2806.027587890625 115.08672332763672 12033.73828125 116.07073211669922 10121.935546875 119.39496612548828 3255.803466796875 129.1024169921875 26410.232421875 129.6098175048828 3084.15673828125 130.0500030517578 4299.61279296875 130.0862579345703 2541.339599609375 130.09759521484375 5368.51806640625 142.34230041503906 3185.151123046875 142.34613037109375 2607.499267578125 144.1383819580078 4009.23681640625 158.0925750732422 6208.97705078125 169.0519561767578 3060.887939453125 175.11911010742188 18532.32421875 182.75076293945312 3480.9306640625 183.8097381591797 2826.212646484375 217.4948272705078 2891.10302734375 283.2123718261719 2847.983642578125 298.1301574707031 2569.95654296875 301.2237854003906 19211.494140625 341.00750732421875 3090.9599609375 411.30828857421875 3264.535400390625 412.01318359375 3542.98583984375 429.2820739746094 7979.849609375 429.2993469238281 4471.55810546875 429.31866455078125 159325.0 429.3375549316406 5970.72998046875 429.4134216308594 2965.752197265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWU PEPMASS=432.264038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N5O4S/c1-3-4-5-6-7-10-16(25)23-14(9-8-12-22-19(20)21)17(26)24-15(18(27)28)11-13-29-2/h14-15H,3-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=VBLDLJYEDMCMSC-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWU SCANS=1078 ADDUCT=[M+H]+ EXACTMASS=431.25663 FORMULA=C19H37N5O4S SPLASH=splash10-0089-9721700000-c3ec49db4998e6fb1972 MS2_EXPLAINED_INTENSITY=0.7026 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.73271179199219 8904.564453125 55.05430603027344 13841.1328125 56.049583435058594 52180.73046875 56.13536834716797 7451.50146484375 57.06996154785156 234283.265625 57.10645294189453 7266.2119140625 59.313438415527344 6869.01806640625 59.57048797607422 7774.54150390625 60.055721282958984 67324.0234375 61.01073455810547 37604.984375 62.16307830810547 7745.40771484375 67.0543212890625 31697.38671875 68.04955291748047 27175.482421875 69.06996154785156 7488.1005859375 69.23448944091797 7230.5078125 70.06520080566406 1202906.0 71.04922485351562 98776.6796875 71.06856536865234 26899.2890625 72.08085632324219 188428.734375 74.06011962890625 15241.947265625 75.0263671875 8857.3935546875 76.02159881591797 10996.443359375 76.3304214477539 6931.32666015625 81.06996154785156 8276.2587890625 84.04444122314453 21426.572265625 84.08086395263672 169587.234375 85.07610321044922 26609.45703125 85.084228515625 8253.072265625 85.42635345458984 8207.646484375 87.02635192871094 9548.21484375 88.07576751708984 26217.15234375 92.82801818847656 6582.79248046875 95.06049346923828 181876.9375 97.06472778320312 7299.43701171875 97.07616424560547 77558.3671875 98.0602035522461 28948.435546875 99.0442123413086 11440.6748046875 101.57735443115234 6963.41748046875 102.0550765991211 12511.865234375 102.83222961425781 7574.8408203125 104.0530014038086 50868.921875 109.10128784179688 18969.53515625 110.07147979736328 14951.9345703125 112.08709716796875 418562.5 113.05987548828125 10174.896484375 113.071044921875 52287.75390625 114.10277557373047 69806.3984375 115.0867919921875 229737.71875 116.0707778930664 113576.4375 118.0653076171875 60255.48828125 121.4611587524414 7781.19873046875 127.11198425292969 24632.76953125 129.1024627685547 152829.671875 130.09759521484375 84044.7109375 132.08116149902344 13241.1513671875 133.03196716308594 45917.9296875 140.08203125 21559.3671875 144.13845825195312 177808.828125 148.6263427734375 8281.5078125 150.05857849121094 73783.921875 153.10244750976562 18200.5078125 157.10858154296875 15429.0869140625 158.09259033203125 199854.46875 158.8579864501953 7384.8212890625 159.091796875 13763.107421875 169.53211975097656 8354.9638671875 175.11917114257812 122840.1328125 176.1226043701172 7991.6337890625 178.0588836669922 15735.1044921875 178.09750366210938 10631.34375 184.0794219970703 16311.2666015625 198.18505859375 14689.296875 201.105712890625 8250.951171875 202.46023559570312 8442.1201171875 207.11300659179688 35375.421875 208.0585174560547 8188.45556640625 223.18089294433594 22549.55859375 226.1803741455078 11765.384765625 229.66770935058594 12573.6103515625 238.15689086914062 7963.4462890625 238.1917266845703 25523.96875 241.1913604736328 31268.853515625 242.17550659179688 75581.578125 246.12771606445312 11131.4873046875 248.3811798095703 6692.60986328125 255.2073516845703 30273.912109375 266.18670654296875 79783.1875 283.213134765625 143965.171875 283.2384033203125 7762.46630859375 284.1973571777344 51948.421875 289.1325988769531 37214.921875 295.1994934082031 25344.775390625 301.2237548828125 470697.125 301.2398986816406 9902.6103515625 304.16387939453125 9896.8330078125 315.2076110839844 9046.4443359375 359.2002868652344 19903.83203125 373.2167053222656 8644.6953125 386.93255615234375 7734.36328125 414.2540588378906 12151.2861328125 415.23724365234375 14891.6748046875 432.22418212890625 20781.232421875 432.26434326171875 2188006.25 432.32574462890625 38490.1796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWV PEPMASS=448.291921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N5O4/c1-2-3-4-5-9-14-20(29)27-18(13-10-15-26-23(24)25)21(30)28-19(22(31)32)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=PJDZQCDFCHPWBZ-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWV SCANS=738 ADDUCT=[M+H]+ EXACTMASS=447.28455 FORMULA=C23H37N5O4 SPLASH=splash10-006t-5911800000-6fb5b26a70b498ee9f96 MS2_EXPLAINED_INTENSITY=0.6767 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.921607971191406 47393.01953125 51.60869216918945 41835.25 55.02920150756836 41872.578125 55.78702926635742 40083.91015625 56.04951477050781 88723.34375 57.06993103027344 1491188.75 57.52791976928711 41593.42578125 58.407344818115234 41360.2109375 60.05568313598633 887843.0 60.42445755004883 42014.25390625 61.010746002197266 91395.7734375 67.05432891845703 131789.203125 68.04954528808594 87842.1640625 70.02885437011719 41587.4296875 70.06517028808594 8055267.5 71.0491943359375 598100.4375 72.0808334350586 845212.9375 74.9935302734375 46196.31640625 82.06524658203125 59812.05078125 85.07608032226562 197304.28125 87.05533599853516 143441.390625 88.03935241699219 217020.859375 88.07575988769531 262750.78125 91.05426788330078 144197.96875 93.06983947753906 53844.70703125 95.06045532226562 1038457.375 97.07608795166016 579123.5625 98.06012725830078 233991.15625 103.0543212890625 280473.90625 104.05290222167969 64641.90234375 104.28714752197266 40742.78125 109.10127258300781 110131.53125 110.0713882446289 48463.90625 110.80916595458984 48501.69140625 112.08704376220703 3198153.75 113.07106018066406 599672.8125 114.05490112304688 45355.28125 114.1026840209961 714760.5625 115.08672332763672 1543733.625 116.07075500488281 1272695.25 118.06538391113281 85917.140625 120.0809097290039 8455377.0 127.11176300048828 227060.8125 130.0650177001953 42322.92578125 130.0975799560547 668425.6875 131.04933166503906 87350.4140625 140.08192443847656 118062.9921875 144.13839721679688 1171420.625 146.06004333496094 51891.98046875 150.05845642089844 147914.0 151.06185913085938 65320.703125 157.10842895507812 115721.6953125 158.08827209472656 58263.734375 158.08895874023438 33303.5078125 158.09251403808594 1661718.375 166.08628845214844 202166.734375 167.66842651367188 47077.296875 175.11911010742188 1890354.875 176.97891235351562 43064.4375 182.81668090820312 43315.3359375 190.09779357910156 159770.46875 198.18576049804688 106245.0703125 199.07089233398438 47948.26171875 207.11233520507812 48181.8515625 217.13365173339844 60117.7265625 223.18055725097656 51745.34375 227.388916015625 48498.609375 238.19158935546875 203866.265625 241.15524291992188 61743.73046875 241.19117736816406 220338.25 242.12867736816406 81486.59375 242.17538452148438 570960.0625 246.11326599121094 81051.9140625 246.18556213378906 150783.125 262.155517578125 86556.6015625 263.13958740234375 117562.8515625 266.1866149902344 403746.375 274.1806335449219 158765.25 283.2131042480469 985200.125 284.19708251953125 343451.46875 288.13421630859375 64954.54296875 288.2746887207031 48656.41015625 301.2121887207031 76465.671875 301.2154846191406 42253.42578125 301.2236328125 3086977.0 305.1612854003906 296251.0 305.9842529296875 40689.671875 341.6620788574219 43883.4609375 349.11248779296875 49487.359375 389.2449035644531 84404.6640625 401.6497802734375 45413.0078125 430.2818908691406 103314.5390625 431.2669982910156 124926.515625 448.260009765625 267183.90625 448.29205322265625 20385802.0 474.102294921875 51042.18359375 476.5222473144531 55038.5546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWW PEPMASS=398.276184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N5O4/c1-2-3-4-5-6-11-16(25)23-14(9-7-12-22-19(20)21)17(26)24-13-8-10-15(24)18(27)28/h14-15H,2-13H2,1H3,(H,23,25)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=JMBVPBXSDVRNJW-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWW SCANS=714 ADDUCT=[M+H]+ EXACTMASS=397.2689 FORMULA=C19H35N5O4 SPLASH=splash10-00dj-9408000000-4dd9c13d27054c4aa0ca MS2_EXPLAINED_INTENSITY=0.5837 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.4869499206543 25865.02734375 54.730857849121094 23667.693359375 56.738006591796875 29364.45703125 57.06993865966797 390044.5 59.782405853271484 25888.8828125 60.055702209472656 234899.328125 62.19316101074219 23323.5390625 64.78619384765625 25315.591796875 67.05422973632812 33709.8984375 68.92273712158203 22373.2734375 70.06243133544922 36437.703125 70.06282806396484 62597.0 70.06515502929688 11274476.0 70.06758880615234 34256.91796875 70.06800842285156 28157.201171875 71.04923248291016 48008.31640625 71.06840515136719 27335.623046875 72.08082580566406 90090.5859375 83.06041717529297 75887.9140625 88.039306640625 105303.015625 89.04267883300781 37731.41796875 92.29985809326172 25532.517578125 93.04478454589844 101726.8984375 95.06043243408203 89376.3125 97.07604217529297 72366.3984375 98.05989837646484 36996.14453125 100.40067291259766 25202.177734375 109.18246459960938 27290.095703125 110.07140350341797 1234565.125 111.07478332519531 414953.71875 112.08702850341797 324135.15625 113.07108306884766 59331.265625 114.10266876220703 150455.15625 115.08674621582031 183206.171875 116.0707015991211 200263.328125 127.11188507080078 113114.78125 127.95478057861328 24459.54296875 130.09756469726562 116625.7734375 133.7885284423828 25664.11328125 137.05429077148438 26664.265625 140.08193969726562 207923.390625 141.01364135742188 26022.935546875 144.97647094726562 27529.40625 150.74327087402344 25024.93359375 156.07684326171875 353889.59375 157.07408142089844 39915.43359375 157.08023071289062 205295.328125 157.10833740234375 28021.787109375 158.09262084960938 314854.59375 170.60150146484375 24803.263671875 175.1190948486328 957150.3125 182.32518005371094 27172.1015625 185.1034393310547 41429.0625 196.1697540283203 555514.8125 199.4513702392578 26345.380859375 211.2078399658203 29032.734375 212.04562377929688 23665.8359375 216.98220825195312 23989.38671875 223.1808319091797 38583.78125 224.1646728515625 441889.84375 236.17568969726562 61717.53515625 237.1792755126953 66752.375 254.0967559814453 24572.35546875 254.1610870361328 25777.998046875 255.14511108398438 145565.453125 264.09844970703125 25818.08984375 265.1745300292969 191780.046875 271.10394287109375 36457.69140625 272.1075439453125 42680.140625 272.1723937988281 38208.92578125 273.70855712890625 26278.84375 311.28204345703125 26398.197265625 344.6269836425781 35766.73046875 349.01226806640625 24900.95703125 350.707763671875 26702.134765625 353.7664794921875 23953.73828125 380.2016296386719 85835.0625 380.26580810546875 66548.453125 381.25006103515625 61183.09375 398.2130432128906 220599.375 398.2429504394531 242224.890625 398.27642822265625 11182185.0 398.31158447265625 62239.75390625 399.2807922363281 69111.4453125 418.3991394042969 29363.193359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWX PEPMASS=402.271118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWX SCANS=718 ADDUCT=[M+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-0fh9-9710300000-3058641a16dd8b88ad53 MS2_EXPLAINED_INTENSITY=0.7922 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.14824295043945 69400.03125 52.755218505859375 66901.2734375 53.81558609008789 64791.453125 55.054237365722656 75700.390625 56.049556732177734 609876.75 56.59221649169922 59268.05859375 57.0699462890625 2227648.5 58.065189361572266 116453.4921875 58.07321548461914 111608.3125 60.0556640625 512084.65625 60.47682571411133 70162.078125 67.05427551269531 277855.375 69.0698013305664 77904.9140625 70.065185546875 4934690.5 71.0492172241211 577994.5625 72.08080291748047 867367.25 74.02386474609375 84689.546875 74.06009674072266 2606135.0 74.73069763183594 75079.3515625 81.19444274902344 65964.734375 81.47575378417969 69540.265625 82.58200073242188 69310.2578125 83.0604248046875 729372.5 84.04277801513672 146453.765625 84.04444122314453 3769511.75 84.04615020751953 113518.390625 84.06382751464844 75168.9375 84.08081817626953 11284695.0 85.02851104736328 122972.109375 85.0477066040039 112741.6796875 85.06487274169922 121616.3828125 85.08418273925781 573982.8125 88.07581329345703 116515.3125 93.66284942626953 72554.65625 95.06046295166016 734833.8125 95.5199966430664 64659.67578125 97.07608795166016 370974.1875 97.16585540771484 67194.8515625 97.55310821533203 64805.55859375 97.77946472167969 71752.140625 98.06019592285156 131512.078125 100.83910369873047 67068.3203125 101.071044921875 257520.5 101.10747528076172 114481.6796875 102.05508422851562 1730525.375 105.1685562133789 67729.3671875 109.10140991210938 190709.296875 111.0917739868164 140286.046875 112.07569885253906 175001.953125 112.08705139160156 1801172.875 113.07107543945312 155654.328125 114.10272979736328 553627.875 115.08673858642578 1060366.25 116.07073974609375 1135303.75 120.06562042236328 93897.84375 125.54387664794922 64973.453125 126.1278305053711 71930.8515625 127.11194610595703 296009.75 129.06610107421875 109046.8046875 129.10240173339844 7783286.0 130.05001831054688 829190.6875 130.0863800048828 903955.6875 130.0974884033203 420026.78125 130.10581970214844 422429.75 140.08213806152344 134063.203125 144.138427734375 1371496.75 145.14183044433594 172142.34375 147.07655334472656 1057235.125 147.1129913330078 1128274.375 148.06056213378906 97103.015625 148.08001708984375 210700.9375 148.11647033691406 119847.1796875 153.10238647460938 91623.5390625 158.092529296875 1313381.5 160.3726043701172 75502.640625 175.1190948486328 1260502.125 182.15399169921875 87894.0 210.1489715576172 82957.1015625 210.18551635742188 76023.015625 223.02447509765625 75941.671875 227.17578125 172318.96875 228.15966796875 180160.5625 237.196533203125 251527.46875 238.32254028320312 68973.0078125 241.1917266845703 130064.90625 242.1756134033203 259256.828125 253.7481231689453 65996.8515625 255.17051696777344 535406.5625 255.20693969726562 1994553.625 256.1549377441406 258673.953125 256.1744384765625 198606.234375 256.2106018066406 183779.25 258.1565246582031 163147.5 259.140625 166453.25 261.95263671875 64749.859375 266.186767578125 255874.3125 273.2177734375 94337.5546875 274.0304870605469 66927.921875 276.1565246582031 100746.0625 276.80364990234375 73235.8515625 283.2128601074219 428759.40625 284.1972351074219 124267.71875 301.2236633300781 1388695.625 303.22943115234375 81761.2578125 340.2718811035156 83385.640625 358.24468994140625 86662.234375 367.2335510253906 132727.578125 376.85858154296875 79279.4765625 384.26214599609375 178450.21875 385.2450256347656 67909.75 402.2720947265625 12094772.0 402.2989807128906 279090.65625 402.3167724609375 257268.578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWY PEPMASS=384.260529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N5O5/c1-3-4-5-6-7-10-14(25)22-13(9-8-11-21-18(19)20)16(26)23-15(12(2)24)17(27)28/h12-13,15,24H,3-11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t12-,13+,15+/m1/s1 INCHIAUX=ZWECEDHEABKQQT-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWY SCANS=1174 ADDUCT=[M-H2O+H]+ EXACTMASS=401.26382 FORMULA=C18H35N5O5 SPLASH=splash10-001i-7719000000-fc9e999cc4384cf279c4 MS2_EXPLAINED_INTENSITY=0.5978 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.88580322265625 5722.03564453125 53.00691223144531 5535.9990234375 53.241615295410156 6190.56787109375 54.071353912353516 6363.0888671875 54.984371185302734 6289.0888671875 55.02912521362305 6791.80859375 56.04956817626953 40418.0859375 57.03351593017578 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384.2339782714844 41910.8828125 384.2607727050781 2273988.75 384.30316162109375 8031.01513671875 385.1906433105469 17673.81640625 385.2642517089844 14883.4150390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWWZ PEPMASS=464.286623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N5O5/c1-2-3-4-5-6-9-20(30)27-18(8-7-14-26-23(24)25)21(31)28-19(22(32)33)15-16-10-12-17(29)13-11-16/h10-13,18-19,29H,2-9,14-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1 INCHIAUX=BIKLCOPSQDSGDC-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWWZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWWZ SCANS=691 ADDUCT=[M+H]+ EXACTMASS=463.27947 FORMULA=C23H37N5O5 SPLASH=splash10-03dr-5900700000-a741d41ac91f010e57c5 MS2_EXPLAINED_INTENSITY=0.6609 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.587554931640625 855826.5 55.0543327331543 65944.0078125 56.57509994506836 51656.3046875 57.069950103759766 1269136.25 59.5850944519043 58230.453125 60.055694580078125 1119807.375 67.05432891845703 108259.2890625 67.71134948730469 57735.765625 68.04962921142578 73931.3984375 69.89075469970703 55121.09375 70.065185546875 7023060.0 71.04923248291016 379481.4375 71.51859283447266 59100.4609375 72.08084106445312 650055.4375 73.32305145263672 56675.48828125 74.17880249023438 47865.078125 77.02955627441406 50575.8515625 82.0653076171875 51818.36328125 83.060302734375 61132.50390625 84.04444885253906 124275.5078125 84.08088684082031 51247.33984375 85.0760726928711 77209.1953125 88.07579803466797 67479.1171875 91.0542984008789 1186190.875 92.72093200683594 50746.078125 95.06047821044922 910987.5625 97.07611083984375 438364.90625 98.06011199951172 141095.34375 99.88944244384766 65752.6328125 102.05487823486328 63955.578125 106.41792297363281 51216.3203125 106.45243835449219 50110.05078125 107.04935455322266 157606.28125 109.10126495361328 121263.5625 112.08706665039062 2047274.5 112.23821258544922 49729.3203125 113.0710678100586 327248.9375 114.10272979736328 729056.875 115.08673858642578 1327667.25 116.0707778930664 1306360.375 116.12944793701172 52804.16796875 118.0653305053711 64317.12109375 118.92656707763672 47444.42578125 119.04928588867188 1380384.0 122.72100067138672 46344.1875 123.04422760009766 221579.453125 125.15476989746094 56849.03515625 127.1119384765625 117764.8828125 130.09767150878906 700079.0 136.0758514404297 11032005.0 136.20179748535156 51373.45703125 140.08193969726562 82362.71875 141.1131591796875 55412.87890625 144.13845825195312 754767.75 147.04428100585938 144906.953125 157.1085968017578 59311.7578125 158.09255981445312 1635389.875 158.09674072265625 78866.3203125 165.05462646484375 291238.125 171.26951599121094 60580.921875 175.11912536621094 2441555.5 181.6178436279297 52113.85546875 182.08132934570312 270718.625 206.0928192138672 213176.15625 222.19688415527344 58378.19921875 229.74119567871094 59085.08984375 233.1287384033203 74347.4765625 238.19178771972656 101479.9765625 241.1914520263672 111200.8046875 242.17518615722656 302081.8125 262.1805725097656 318481.59375 266.1864929199219 281373.6875 271.80645751953125 57140.1171875 278.15008544921875 74615.0703125 283.213134765625 553440.125 284.1971435546875 320316.8125 290.1753234863281 273195.15625 301.2154846191406 39145.72265625 301.2237548828125 1936437.625 304.1294250488281 103595.2890625 321.15594482421875 296373.0 446.27667236328125 111418.625 447.2609558105469 79003.546875 451.8523864746094 66239.46875 464.28704833984375 20696496.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX0 PEPMASS=400.291779 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H37N5O4/c1-4-5-6-7-8-11-15(25)23-14(10-9-12-22-19(20)21)17(26)24-16(13(2)3)18(27)28/h13-14,16H,4-12H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,16-/m0/s1 INCHIAUX=MWRXHYVAQQEMOI-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX0 SCANS=741 ADDUCT=[M+H]+ EXACTMASS=399.28455 FORMULA=C19H37N5O4 SPLASH=splash10-0uk9-9611800000-1d6bb9f7fd36a2e12a27 MS2_EXPLAINED_INTENSITY=0.6752 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.08314895629883 71048.84375 55.02920150756836 92248.8671875 55.05428695678711 680720.625 56.1202278137207 64019.125 56.98284149169922 65553.890625 57.06992721557617 1820990.875 60.055694580078125 1123333.5 60.647125244140625 74973.375 67.0542984008789 250419.609375 69.58615112304688 67043.84375 70.0633773803711 82974.8046875 70.06361389160156 116363.5078125 70.06517028808594 8735226.0 71.0491943359375 563296.0 71.068603515625 112428.046875 72.07897186279297 76693.9765625 72.08081817626953 8882278.0 74.06005859375 75928.7890625 80.12183380126953 68516.1015625 80.86190032958984 67045.7890625 84.08084869384766 215630.484375 84.75482940673828 61738.8671875 85.07598114013672 88670.84375 88.07567596435547 221530.296875 89.02387237548828 68650.1171875 95.0604476928711 1039370.5 97.07614135742188 588822.4375 98.06005096435547 226497.140625 98.09667205810547 99094.0703125 106.17547607421875 65960.5859375 109.10125732421875 128067.828125 109.78266906738281 70818.6953125 112.08704376220703 3546218.0 113.07113647460938 388839.9375 114.10269927978516 907231.9375 115.08672332763672 1873128.875 115.32860565185547 68895.2265625 116.07073974609375 1837663.75 117.73551940917969 77885.3203125 118.08626556396484 132165.8125 118.1904525756836 64839.8984375 127.11188507080078 258226.015625 129.10240173339844 82805.75 130.0976104736328 893407.125 131.46961975097656 88612.3984375 140.08187866210938 168475.421875 142.09756469726562 212030.71875 142.20062255859375 75661.1875 144.138427734375 1800707.0 147.06996154785156 69713.8515625 152.10708618164062 112371.6875 157.10858154296875 78835.0390625 158.08824157714844 77497.8046875 158.09251403808594 2405520.0 169.1337432861328 122240.6171875 172.89161682128906 70158.875 175.1190948486328 2854386.5 185.10317993164062 90168.9296875 195.18553161621094 69444.9375 198.11305236816406 74345.8984375 198.18531799316406 345903.21875 200.7528076171875 66349.0234375 211.1556396484375 124916.5234375 215.13943481445312 77063.03125 224.10397338867188 77618.0859375 224.9339141845703 74830.4296875 226.18023681640625 354102.4375 232.0647735595703 69151.1796875 238.1915740966797 427987.21875 241.19064331054688 169413.078125 242.1753387451172 738963.9375 257.16107177734375 507500.9375 259.49407958984375 68943.40625 266.18646240234375 421240.15625 274.1873779296875 93073.8203125 283.2131042480469 637736.3125 284.1973571777344 459709.5 287.71185302734375 67211.8046875 301.2236328125 5250290.0 310.3671875 72152.890625 382.2817077636719 182688.671875 383.2651062011719 160606.359375 400.2920837402344 23445386.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX1 PEPMASS=369.213318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H30N4O6/c1-2-3-4-5-6-7-15(24)20-12(10-14(19)23)16(25)21-11(17(26)27)8-9-13(18)22/h11-12H,2-10H2,1H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ARHSKMYYDCPOHN-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX1 SCANS=1109 ADDUCT=[M-H2O+H]+ EXACTMASS=386.21653 FORMULA=C17H30N4O6 SPLASH=splash10-03di-2913000000-2babff1813e2c915cf03 MS2_EXPLAINED_INTENSITY=0.9019 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.71235275268555 4504.5263671875 55.13753128051758 4916.2177734375 55.721580505371094 4434.22314453125 56.04953384399414 8452.748046875 57.06996536254883 118119.6171875 57.290069580078125 4373.38232421875 58.1065673828125 4700.9638671875 60.04447555541992 146433.421875 62.267173767089844 5113.24609375 63.00574493408203 4656.31689453125 64.12230682373047 4777.341796875 66.0157699584961 4615.958984375 67.05430603027344 10243.81640625 67.94097137451172 4767.51123046875 68.049560546875 9746.34765625 70.06523895263672 40370.32421875 72.01118469238281 5872.17333984375 72.1895523071289 4658.42333984375 78.30077362060547 4040.882568359375 79.10277557373047 4837.38720703125 81.0448226928711 29835.3359375 82.05265808105469 22722.43359375 83.0604476928711 143245.078125 84.08091735839844 11036.419921875 90.04586029052734 5064.6884765625 93.0448226928711 89968.671875 95.06048583984375 154269.109375 99.05538177490234 14132.99609375 100.19611358642578 5436.2744140625 101.15984344482422 4218.80029296875 107.06051635742188 9155.0595703125 107.67174530029297 4578.3623046875 108.05583190917969 28658.52734375 109.06341552734375 4554.9716796875 110.06697845458984 5735.49462890625 110.07139587402344 1505697.875 110.07640075683594 6667.45556640625 111.05537414550781 13172.9970703125 111.07474517822266 5544.03857421875 121.19087219238281 5415.67626953125 122.0714340209961 33361.2890625 124.08716583251953 35824.97265625 127.11196899414062 9970.1396484375 130.0652313232422 13192.490234375 133.90383911132812 4238.5556640625 134.07144165039062 37575.328125 135.0555877685547 6053.06494140625 135.42845153808594 5038.9052734375 136.0870819091797 13553.431640625 136.52328491210938 4760.50341796875 138.06643676757812 21524.732421875 150.06634521484375 7607.0419921875 151.09771728515625 7776.3818359375 152.0819549560547 41452.0703125 152.14312744140625 5580.03857421875 156.076904296875 578411.9375 159.09185791015625 21838.509765625 162.06637573242188 17170.40625 163.09793090820312 18456.6484375 166.06109619140625 11387.6552734375 167.093017578125 16042.09765625 168.0766143798828 6673.15185546875 168.13851928710938 9815.0537109375 179.09283447265625 50985.68359375 180.07711791992188 8600.556640625 183.14923095703125 8873.8203125 186.12803649902344 12218.9189453125 190.06138610839844 17365.91796875 191.96090698242188 4306.89453125 194.42245483398438 4982.13134765625 195.0880584716797 7699.07763671875 195.14915466308594 5281.05322265625 196.07171630859375 26854.193359375 196.170166015625 6269.6435546875 197.10365295410156 24998.69140625 207.0878143310547 36945.45703125 208.0718536376953 17477.625 209.28514099121094 4545.96435546875 214.14401245117188 43757.1640625 215.15431213378906 12262.1953125 221.89926147460938 4758.361328125 225.09848022460938 148799.46875 226.1231689453125 10814.3349609375 236.1759796142578 75769.65625 243.10894775390625 66294.3671875 243.14950561523438 12083.640625 243.625 4484.31982421875 256.33001708984375 4678.73828125 261.20758056640625 4882.51171875 264.1710205078125 117855.46875 277.2025451660156 8964.1298828125 285.1962585449219 5281.99658203125 289.2022399902344 8760.6396484375 305.1974792480469 24089.72265625 313.1988830566406 4801.1923828125 321.19207763671875 41276.9921875 323.20843505859375 8898.9521484375 333.1925354003906 34496.74609375 341.2589111328125 13993.7666015625 346.00390625 4225.025390625 351.20306396484375 604676.0 365.783935546875 4872.888671875 369.2136535644531 325695.5 369.2532958984375 15832.7548828125 395.16473388671875 4700.0361328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX2 PEPMASS=396.223999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX2 SCANS=909 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2921000000-d3ce1fd450b29611d630 MS2_EXPLAINED_INTENSITY=0.8232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.330772399902344 13734.96875 53.62375259399414 15684.3076171875 54.46309280395508 13280.9560546875 54.994285583496094 15028.9814453125 55.886878967285156 12389.5322265625 56.049537658691406 52109.84375 57.06992721557617 312617.65625 58.07329559326172 22183.51171875 66.93025207519531 12858.791015625 67.05428314208984 39074.140625 68.04954528808594 53316.23828125 69.04478454589844 14135.1416015625 69.06988525390625 43256.546875 70.0287857055664 102942.28125 70.06517791748047 34160.23828125 70.07320404052734 15362.1689453125 79.51335144042969 16284.861328125 81.04468536376953 71848.390625 82.05253601074219 31965.59375 82.22120666503906 13158.6640625 82.45362091064453 14127.3193359375 83.06040954589844 646023.875 83.06201934814453 28429.779296875 84.05744934082031 14853.2373046875 84.06371307373047 40428.69921875 84.08069610595703 18917.701171875 86.0964584350586 634168.5625 87.05531311035156 553125.125 87.09980010986328 153474.75 88.0393295288086 104450.515625 92.69381713867188 13542.6337890625 93.04478454589844 369945.25 94.04806518554688 36261.25 94.1722183227539 14411.6708984375 95.06043243408203 527935.4375 96.06378936767578 36621.5390625 98.023681640625 16282.9072265625 98.0965805053711 24437.095703125 107.55577850341797 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15067.2607421875 253.0931396484375 102606.890625 258.5492248535156 13744.810546875 264.1708679199219 846733.125 265.16656494140625 22809.458984375 265.1744689941406 345025.5625 269.1611328125 32863.77734375 270.1199645996094 110298.625 270.1647033691406 21975.380859375 282.1812744140625 39255.83203125 286.2161560058594 14554.3017578125 333.1922607421875 36901.4765625 334.2244873046875 28853.521484375 334.2689514160156 15035.291015625 349.6707763671875 13633.2802734375 361.18743896484375 26746.740234375 378.2137451171875 284892.21875 378.258544921875 80552.921875 379.1977844238281 388709.5 396.2243957519531 1030443.375 396.2690734863281 727876.0 396.285888671875 28394.8359375 397.20782470703125 27576.322265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX3 PEPMASS=396.224054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-16(25)22-13(9-15(19)24)17(26)23-14(18(27)28)8-12-10-20-11-21-12/h10-11,13-14H,2-9H2,1H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-/m0/s1 INCHIAUX=XXWOKAFPVJPQRE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX3 SCANS=674 ADDUCT=[M+H]+ EXACTMASS=395.21687 FORMULA=C18H29N5O5 SPLASH=splash10-03di-2912000000-4e26eb6f50c1601a45d7 MS2_EXPLAINED_INTENSITY=0.9099 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.66830825805664 23097.63671875 50.81476593017578 21131.712890625 51.472347259521484 21397.328125 53.133914947509766 26185.921875 56.049598693847656 55604.65234375 57.06992721557617 660357.375 60.033973693847656 22897.546875 61.06678771972656 23925.6953125 67.05424499511719 34745.09765625 67.4314956665039 22691.27734375 68.04953002929688 26056.38671875 70.02877044677734 241896.5 70.78853607177734 26109.953125 81.04478454589844 76553.078125 82.05262756347656 74349.90625 83.0604248046875 911667.625 87.05535125732422 1549581.375 87.05683135986328 15998.3759765625 87.05715942382812 30272.6171875 88.03935241699219 350656.28125 88.6580810546875 21642.482421875 93.04480743408203 652213.875 95.0604476928711 796032.0 98.02374267578125 49441.0625 105.44225311279297 31531.41015625 108.05579376220703 51897.875 109.0635986328125 31380.767578125 109.10137176513672 62322.06640625 110.06478118896484 29419.42578125 110.07133483886719 10389532.0 110.07605743408203 39051.98828125 111.0553970336914 50297.89453125 112.08695220947266 31622.6640625 115.05032348632812 35119.8359375 119.06050109863281 29909.943359375 119.21985626220703 23400.76953125 120.0558090209961 37820.640625 122.0712890625 68806.703125 122.5209732055664 23703.64453125 127.11197662353516 110629.1171875 127.96003723144531 23611.544921875 133.78575134277344 22987.5546875 134.07138061523438 48922.28125 135.05526733398438 47826.99609375 136.05064392089844 217912.953125 136.0871124267578 89438.546875 137.08238220214844 23575.4453125 138.06640625 44680.24609375 144.05592346191406 33221.38671875 147.0554656982422 29801.357421875 148.00314331054688 24090.685546875 156.0768585205078 5126155.5 162.0663299560547 133326.546875 165.07711791992188 82890.953125 166.06124877929688 55530.22265625 172.0506134033203 121155.7109375 176.0428009033203 24812.966796875 177.6478729248047 29408.759765625 179.0930938720703 63335.984375 189.0773162841797 42189.44140625 190.0612335205078 762978.9375 191.0928497314453 93718.3046875 192.0768585205078 42345.0234375 193.07235717773438 24994.861328125 195.14920043945312 37577.60546875 201.98992919921875 26516.984375 207.087890625 490731.4375 217.0723419189453 36067.46875 218.0563507080078 32068.00390625 219.1742401123047 24103.025390625 220.30345153808594 21989.76171875 225.09829711914062 64632.34375 235.08282470703125 291957.0 236.06663513183594 259097.25 236.17591857910156 558672.25 241.15496826171875 112921.5546875 247.2779083251953 24585.970703125 252.10934448242188 163153.0625 253.09326171875 396294.03125 264.1708984375 821032.125 270.11981201171875 209960.703125 282.18194580078125 35213.8203125 313.1574401855469 25376.560546875 333.1927185058594 60942.1328125 334.2245788574219 56694.7890625 337.21832275390625 25981.31640625 360.20330810546875 40042.43359375 361.0855712890625 25148.015625 361.18768310546875 61523.0 378.2140197753906 722149.875 379.1978759765625 1046954.625 379.2135314941406 49781.94140625 396.2073669433594 60035.53125 396.2243957519531 2090362.5 396.2492370605469 53979.36328125 397.208740234375 48964.12890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX4 PEPMASS=372.249115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H33N3O5/c1-4-6-7-8-9-10-15(23)20-13(11-14(19)22)17(24)21-16(18(25)26)12(3)5-2/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t12-,13-,16-/m0/s1 INCHIAUX=NNISTNPKLTVFTB-XEZPLFJOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX4 SCANS=806 ADDUCT=[M+H]+ EXACTMASS=371.24202 FORMULA=C18H33N3O5 SPLASH=splash10-00dr-9522000000-e84ea25f9f9fa40b38bb MS2_EXPLAINED_INTENSITY=0.8712 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 262406.03125 56.049560546875 112833.171875 57.06991958618164 2828122.5 58.01106262207031 54672.76171875 58.055091857910156 48998.20703125 58.065128326416016 98053.53125 59.78287124633789 58553.7265625 60.0556755065918 250539.1875 63.96693420410156 47988.55859375 64.29078674316406 46902.01171875 67.05430603027344 256461.453125 68.47122955322266 52760.84765625 69.0699234008789 444573.84375 70.02879333496094 416986.71875 70.06515502929688 2415003.0 71.0492172241211 95527.6953125 71.0684814453125 93766.03125 72.08079528808594 4198927.5 72.30496215820312 50231.00390625 72.99510192871094 53031.90625 73.53164672851562 44737.99609375 74.023681640625 149574.453125 78.88699340820312 51250.40625 83.06035614013672 367618.125 84.04438781738281 1044053.6875 84.0807876586914 5914894.5 84.08309173583984 73364.421875 85.03963470458984 75871.5859375 86.09393310546875 72632.1953125 86.09644317626953 4069152.5 87.0539321899414 41926.8984375 87.0552978515625 5061520.5 88.03927612304688 167095.796875 88.0757064819336 74827.6875 95.060302734375 233571.4375 97.07601928710938 161115.0 98.02362060546875 150067.4375 101.07099151611328 110367.0390625 101.10738372802734 62549.92578125 109.10130310058594 316735.4375 110.02376556396484 236613.59375 111.0915756225586 75011.3046875 112.07568359375 76736.2578125 112.08702850341797 558045.4375 113.10746765136719 75674.125 114.1026611328125 131448.359375 115.05023956298828 259558.375 115.08674621582031 330359.03125 116.03439331054688 73570.65625 116.07064056396484 206319.375 124.03944396972656 93701.5 124.07548522949219 64382.7109375 125.48949432373047 45746.140625 126.12785339355469 70952.703125 127.11185455322266 1202027.75 129.1023406982422 4770788.5 130.0499725341797 584712.5 130.08633422851562 589821.8125 130.09756469726562 183286.75 132.10186767578125 430421.90625 133.0608367919922 913281.375 138.09146118164062 164531.515625 141.10231018066406 181294.578125 144.13836669921875 856065.875 147.0764923095703 809935.0 147.1091766357422 82186.375 147.11285400390625 1426056.375 147.99795532226562 53675.796875 155.1179656982422 342412.1875 158.092529296875 430664.3125 166.08619689941406 256037.234375 170.06903076171875 50979.30859375 175.11904907226562 606324.1875 183.1128692626953 477347.1875 187.10736083984375 73250.6640625 189.1233367919922 77498.015625 196.1696014404297 62729.5390625 197.17291259765625 71061.8984375 198.14883422851562 84910.921875 198.18524169921875 328808.21875 200.13946533203125 68247.5625 212.0924530029297 73581.1875 212.20106506347656 706568.5625 213.15985107421875 687643.0 226.18020629882812 240968.4375 227.17576599121094 95190.875 228.13438415527344 70437.8671875 229.12997436523438 91581.546875 237.19619750976562 213675.53125 240.1959991455078 522919.53125 241.15478515625 2789081.5 241.19113159179688 67380.46875 242.17538452148438 83810.609375 245.98651123046875 50542.06640625 246.1453399658203 87702.75 255.17071533203125 290837.09375 255.19842529296875 56581.46875 255.20684814453125 1332073.5 266.18682861328125 159916.609375 273.21746826171875 206523.859375 276.04913330078125 60370.9609375 282.3966369628906 52010.9296875 283.2130432128906 116332.5625 301.2237548828125 608169.5 309.21734619140625 1377249.5 354.27520751953125 132198.71875 372.2483825683594 75161.6328125 372.2608337402344 4670360.0 372.2853088378906 2319315.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX5 PEPMASS=387.260207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H34N4O5/c1-2-3-4-5-6-10-16(24)21-14(12-15(20)23)17(25)22-13(18(26)27)9-7-8-11-19/h13-14H,2-12,19H2,1H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-/m0/s1 INCHIAUX=HOPRNPLBAWYAIB-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX5 SCANS=667 ADDUCT=[M+H]+ EXACTMASS=386.25292 FORMULA=C18H34N4O5 SPLASH=splash10-0040-9722000000-e627a8658cc3f9af917d MS2_EXPLAINED_INTENSITY=0.8763 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.64814376831055 62401.70703125 56.049560546875 178694.0625 57.06993103027344 2018786.625 58.206390380859375 47586.1328125 58.56687545776367 48584.1875 63.01026153564453 50578.06640625 63.87854766845703 51813.15234375 67.05431365966797 276876.1875 69.06991577148438 88819.125 69.8960189819336 50431.62109375 70.02880859375 716289.6875 70.06519317626953 154013.515625 71.58898162841797 52562.74609375 74.02364349365234 92498.515625 77.13993835449219 53355.9453125 82.06519317626953 124089.578125 83.06036376953125 64295.14453125 84.0444107055664 475109.09375 84.08079528808594 16378895.0 84.08387756347656 74542.78125 85.06480407714844 170872.953125 87.05284881591797 71066.234375 87.05532836914062 4199472.5 87.42608642578125 47855.11328125 88.03933715820312 1172077.375 92.06611633300781 60407.43359375 97.61994934082031 50125.1953125 98.02375030517578 110015.03125 101.07100677490234 120558.453125 101.1073989868164 380144.6875 109.10128784179688 214651.25 111.09178924560547 393141.90625 111.11293029785156 54189.53125 112.07572937011719 282185.71875 115.05036163330078 138686.1875 126.12784576416016 80986.3203125 127.11190795898438 409919.03125 128.07061767578125 70398.21875 129.10235595703125 12946794.0 130.0500946044922 381277.4375 130.0863800048828 2137106.0 133.06089782714844 350140.625 134.6273956298828 67366.78125 139.08665466308594 167722.609375 144.13839721679688 264936.4375 147.07647705078125 420213.0625 147.11289978027344 3044389.0 149.8737335205078 52142.28125 153.10243225097656 66200.5078125 153.44284057617188 55843.625 157.09713745117188 130920.5859375 164.7510528564453 54408.73828125 164.8863983154297 51491.95703125 170.73959350585938 56604.3671875 172.97601318359375 56603.484375 184.1080780029297 142960.546875 185.09239196777344 62608.68359375 191.0817108154297 66357.015625 198.12387084960938 127454.3359375 204.97080993652344 58925.30859375 208.10833740234375 76665.6796875 209.09243774414062 605507.3125 210.18527221679688 220602.546875 213.15966796875 187834.171875 217.7228240966797 56498.60546875 226.1187744140625 502477.375 235.73219299316406 46507.06640625 237.19635009765625 401650.34375 241.1549072265625 784253.6875 244.12977600097656 148827.15625 255.17042541503906 93662.7421875 255.1982421875 123115.4609375 255.20692443847656 3171299.5 261.1558837890625 329113.5 269.399658203125 46721.10546875 273.2173156738281 153117.640625 306.3610534667969 49327.08984375 317.44677734375 58606.79296875 318.8956604003906 50960.8359375 325.1757507324219 116210.96875 338.7689208984375 55171.203125 338.79559326171875 53000.24609375 345.7799072265625 50589.65234375 351.2398376464844 55259.078125 352.22320556640625 204429.1875 369.2496337890625 433548.53125 370.2340393066406 482366.96875 387.2603759765625 6364799.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX6 PEPMASS=445.244415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H32N4O5/c1-2-3-4-5-6-11-21(29)26-18(13-20(24)28)22(30)27-19(23(31)32)12-15-14-25-17-10-8-7-9-16(15)17/h7-10,14,18-19,25H,2-6,11-13H2,1H3,(H2,24,28)(H,26,29)(H,27,30)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=RYWPBYVRVSWDBK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX6 SCANS=689 ADDUCT=[M+H]+ EXACTMASS=444.23727 FORMULA=C23H32N4O5 SPLASH=splash10-08fr-1910100000-3beeb832b850d5e0fda2 MS2_EXPLAINED_INTENSITY=0.8963 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 80214.828125 57.06996154785156 462102.65625 61.27873992919922 38052.77734375 63.19827651977539 39622.5 64.32425689697266 37979.2578125 67.05427551269531 65165.05859375 68.04962158203125 62969.1953125 70.06524658203125 50916.83203125 71.88092041015625 47184.4375 81.04483795166016 174601.3125 82.05270385742188 115874.6640625 83.06044006347656 1474505.75 87.05540466308594 75739.640625 91.05243682861328 41957.953125 91.05430603027344 1387521.0 93.04480743408203 1001308.75 95.06047821044922 1124695.0 107.04922485351562 72601.7265625 110.04118347167969 51687.9296875 110.06645202636719 64213.96484375 110.07135772705078 18689806.0 110.10253143310547 41115.96875 111.055419921875 122070.28125 112.08695983886719 92426.1796875 118.06523132324219 131437.59375 119.04930877685547 1113741.25 127.09215545654297 48173.12109375 127.11198425292969 60637.4921875 136.0758514404297 6426743.0 143.90602111816406 36281.87109375 147.0441436767578 39192.25390625 150.52188110351562 36434.38671875 153.56515502929688 45193.6640625 156.07688903808594 12241599.0 166.06130981445312 106204.7421875 181.4380645751953 36856.65625 183.14947509765625 47166.265625 199.50904846191406 42148.59765625 206.58938598632812 40408.8046875 211.48236083984375 39929.7578125 221.92694091796875 40099.765625 228.1134796142578 129802.09375 228.1416473388672 39712.08984375 234.9562530517578 38143.8984375 236.17599487304688 1657319.375 241.1547088623047 78848.6171875 260.97509765625 43725.52734375 262.18048095703125 282168.625 264.1709899902344 2827144.25 273.1351623535156 136206.125 282.1818542480469 95036.3515625 284.1036376953125 112099.9296875 290.17523193359375 141896.859375 301.1297302246094 243533.890625 302.1141357421875 66861.6328125 302.9980163574219 43639.078125 319.1402282714844 525480.3125 326.8260192871094 43329.546875 331.74072265625 39963.6171875 383.2449951171875 87963.90625 404.2699279785156 42574.83984375 427.2345886230469 535793.8125 445.24493408203125 5061242.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX7 PEPMASS=411.223901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H30N4O6/c1-2-3-4-5-6-7-16(24)22-14(8-9-17(25)26)18(27)23-15(19(28)29)10-13-11-20-12-21-13/h11-12,14-15H,2-10H2,1H3,(H,20,21)(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=QXCQJMZMVGDJGG-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX7 SCANS=702 ADDUCT=[M+H]+ EXACTMASS=410.21653 FORMULA=C19H30N4O6 SPLASH=splash10-03di-2920100000-f52d66d71b8ed61f361a MS2_EXPLAINED_INTENSITY=0.836 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.38405227661133 41311.81640625 51.3834342956543 36330.82421875 51.82244873046875 39112.56640625 51.905235290527344 38371.20703125 56.04956817626953 224959.390625 57.06996536254883 605104.6875 59.8750114440918 41182.9609375 62.14524841308594 42078.9921875 63.276641845703125 43522.16015625 65.56854248046875 37009.77734375 68.049560546875 81272.875 70.81104278564453 38595.0625 81.04479217529297 167694.4375 82.02732849121094 41667.67578125 82.05267333984375 80390.7265625 83.06044006347656 1593011.125 84.0444564819336 2465428.75 84.04610443115234 58691.875 84.06379699707031 119126.9140625 84.08087158203125 308413.40625 85.02850341796875 125596.203125 85.04781341552734 183466.875 85.0840835571289 62509.140625 86.8669662475586 46491.40234375 92.50729370117188 45412.53515625 93.04481506347656 907005.3125 95.06046295166016 996801.8125 95.98771667480469 39585.75 96.0638198852539 101073.6640625 101.071044921875 91466.0625 101.41345977783203 42849.21875 102.00059509277344 39799.1875 102.0550765991211 1645484.5 105.79197692871094 36322.078125 109.10136413574219 65468.34765625 110.06644439697266 58975.80859375 110.07137298583984 17109146.0 110.07592010498047 63133.203125 110.1014175415039 44602.3984375 111.05538940429688 80538.1953125 111.0684585571289 194365.640625 111.07477569580078 1159931.875 111.07727813720703 48041.69140625 121.03987884521484 54874.92578125 127.11222839355469 54960.546875 129.10235595703125 117008.8046875 130.05023193359375 99135.1875 134.43231201171875 40005.7890625 136.7952117919922 45237.62890625 141.53628540039062 37213.8671875 144.13836669921875 155800.046875 145.14181518554688 123526.2734375 146.45565795898438 38329.30859375 148.0870819091797 89691.4921875 152.27548217773438 40059.75 156.076904296875 7918603.0 157.0740966796875 96409.2109375 157.0802764892578 667566.125 166.06143188476562 76366.421875 172.4415283203125 44489.44921875 176.0819091796875 286135.6875 184.61334228515625 48120.046875 189.97691345214844 42664.796875 194.0577392578125 38458.80078125 194.09283447265625 60727.05859375 212.62680053710938 39759.72265625 213.10972595214844 44067.75390625 220.18055725097656 43432.59375 221.1036834716797 233424.03125 228.15972900390625 47178.4609375 231.90098571777344 46043.56640625 236.17601013183594 1870049.625 236.18211364746094 30228.55859375 237.179443359375 246724.34375 239.11395263671875 62316.68359375 249.09848022460938 169528.6875 250.1021728515625 49189.64453125 256.1544494628906 159482.75 256.1736755371094 99708.8359375 264.1709899902344 2757207.0 265.17462158203125 522524.40625 267.1090393066406 323805.125 273.93096923828125 41681.57421875 277.39752197265625 39803.046875 282.18170166015625 127558.3984375 285.1194763183594 326874.4375 285.1392822265625 53640.59765625 310.2226867675781 36799.1328125 342.8922119140625 44459.46875 393.21356201171875 518862.53125 393.2318420410156 59278.421875 411.22430419921875 3643802.0 411.2426452636719 407045.5625 411.280029296875 160928.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX8 PEPMASS=387.248718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O6/c1-4-6-7-8-9-10-15(22)20-14(11-12-16(23)24)18(25)21-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NMLFXOKVOMAGAB-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX8 SCANS=819 ADDUCT=[M+H]+ EXACTMASS=386.24169 FORMULA=C19H34N2O6 SPLASH=splash10-0040-9620000000-98e8ff18997cdcb68680 MS2_EXPLAINED_INTENSITY=0.8223 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.97288131713867 29713.693359375 55.05427169799805 34417.91015625 56.04952621459961 291453.40625 57.06993103027344 1288982.125 58.06520080566406 30030.1796875 58.073272705078125 91659.28125 58.23561477661133 33667.98046875 60.373435974121094 26533.044921875 62.19095230102539 28168.7421875 67.05426025390625 136671.953125 68.31692504882812 30604.818359375 69.0699234008789 408709.09375 69.11083221435547 28139.4921875 70.02877044677734 128438.03125 70.0651626586914 117864.671875 70.07331848144531 42612.91015625 72.08084106445312 80430.390625 73.55673217773438 37295.4296875 74.33316802978516 34116.84375 74.5300064086914 28506.943359375 74.66275024414062 31041.400390625 75.25271606445312 29998.0859375 79.05422973632812 52620.1015625 83.0604019165039 431487.8125 84.0444107055664 3619813.75 84.05745697021484 35150.5234375 84.06375885009766 128009.078125 84.08079528808594 6144949.0 85.02841186523438 88772.5859375 85.04780578613281 217115.765625 85.06484985351562 39348.6484375 85.07781982421875 85773.9765625 85.08416748046875 1019527.6875 85.0867691040039 35105.2421875 86.09644317626953 6955210.0 87.0553207397461 680841.5625 87.09347534179688 37658.4921875 87.09982299804688 488474.21875 88.03937530517578 78404.234375 88.07568359375 41566.51953125 91.70337677001953 30384.2734375 98.02364349365234 36398.9765625 99.59574890136719 27177.99609375 101.07106018066406 171913.5 101.10745239257812 149029.984375 102.0550308227539 2122838.5 102.07435607910156 30361.71875 105.06993865966797 1251785.0 108.25153350830078 27988.12890625 109.1012191772461 91171.640625 110.07138061523438 243807.546875 111.09176635742188 122236.203125 112.07574462890625 86356.6875 113.08975219726562 29973.767578125 115.00546264648438 27554.3359375 127.11183166503906 241602.046875 129.06610107421875 36408.30078125 129.10235595703125 5092718.5 130.04995727539062 667616.625 130.08636474609375 380490.8125 130.09939575195312 96741.7421875 130.10572814941406 1013307.0625 130.10853576660156 45461.97265625 131.05335998535156 153367.078125 131.0897674560547 64077.9921875 131.87835693359375 27974.748046875 132.10203552246094 365815.5 133.055419921875 28049.521484375 133.06092834472656 80306.3671875 133.10548400878906 39871.98046875 136.03968811035156 32122.66015625 143.65545654296875 30443.322265625 144.13839721679688 587732.75 145.1417999267578 252884.328125 145.35366821289062 27183.392578125 146.26480102539062 24946.81640625 147.0764923095703 602965.0625 147.11288452148438 756540.125 148.06053161621094 939676.8125 148.07981872558594 128877.6640625 148.1161651611328 188075.046875 153.1509552001953 28493.12890625 156.07688903808594 149558.3125 171.07656860351562 39660.75 197.12879943847656 41712.0703125 209.09225463867188 66119.65625 210.18569946289062 56880.12890625 212.20101928710938 1236728.0 213.15994262695312 34616.8125 213.2043914794922 112449.6953125 226.11865234375 106899.1015625 227.1757049560547 58280.5703125 228.1594696044922 399800.5 228.17892456054688 51518.07421875 237.19630432128906 162359.328125 238.19970703125 100940.5703125 240.1959991455078 966168.25 241.15509033203125 150743.078125 241.1992645263672 86139.5625 243.1341552734375 73594.1953125 255.17031860351562 230574.234375 255.2068634033203 923431.1875 255.2158966064453 33209.98828125 256.1545715332031 1077764.0 256.173828125 374565.5 256.2021789550781 33689.421875 256.2103576660156 671150.375 261.0821228027344 31689.861328125 261.1555480957031 64674.3046875 264.1719970703125 27811.380859375 273.2176208496094 71472.515625 274.2208557128906 89564.0 325.1759948730469 32667.4375 331.1685485839844 44654.2734375 369.2948913574219 58785.62890625 370.2339172363281 120393.9453125 387.18609619140625 56216.53125 387.232177734375 44196.45703125 387.2604675292969 954795.5 387.27655029296875 32118.927734375 387.3049621582031 1024194.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWX9 PEPMASS=410.239777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWX9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWX9 SCANS=1083 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-08fr-2910100000-300053816c2dfa6558cf MS2_EXPLAINED_INTENSITY=0.8833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 173695.71875 57.06998062133789 618419.125 61.532596588134766 69435.203125 67.05427551269531 170493.4375 69.07003021240234 107984.953125 81.0447998046875 170032.25 82.05268859863281 159279.9375 83.06044006347656 2151526.5 83.79771423339844 75499.21875 84.0444564819336 458117.0625 84.0808334350586 9504725.0 86.4903793334961 80118.78125 93.04481506347656 1250951.875 95.06049346923828 1522572.75 95.70967864990234 68904.1328125 97.64917755126953 71178.578125 98.68172454833984 69620.21875 99.94143676757812 80922.5234375 101.1073989868164 155775.140625 109.81181335449219 75531.5078125 110.0665054321289 81577.5390625 110.0669937133789 103600.734375 110.07140350341797 26403420.0 110.07616424560547 76457.0390625 111.05540466308594 132022.625 111.09180450439453 147973.015625 111.24410247802734 73593.1328125 112.07589721679688 150251.0 112.91123962402344 66887.9609375 127.36642456054688 70993.1796875 129.10243225097656 4747298.0 130.05027770996094 117178.1484375 130.0863800048828 144954.65625 144.1385498046875 314930.90625 147.11285400390625 246151.28125 149.95257568359375 73878.5078125 151.49319458007812 78224.21875 156.07688903808594 19696900.0 176.11831665039062 198705.625 199.62673950195312 77975.7578125 200.9366455078125 71921.953125 221.10340881347656 100233.5234375 231.1243133544922 769866.6875 236.17599487304688 1261633.625 237.19642639160156 389073.65625 249.13502502441406 137062.421875 255.1702423095703 113244.09375 255.2070770263672 624621.0 264.1709899902344 3311962.0 266.16156005859375 156649.015625 273.21722412109375 91349.53125 282.1811828613281 175206.84375 284.17193603515625 222540.3125 374.2552795410156 284179.125 392.26580810546875 669885.9375 403.72509765625 78994.0546875 410.24066162109375 407037.25 410.2765808105469 7160591.5 423.1382751464844 84603.6640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXA PEPMASS=410.239729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-17(26)23-14(8-9-16(20)25)18(27)24-15(19(28)29)10-13-11-21-12-22-13/h11-12,14-15H,2-10H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=YXBMIVQDNPUSIV-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXA SCANS=676 ADDUCT=[M+H]+ EXACTMASS=409.23252 FORMULA=C19H31N5O5 SPLASH=splash10-03di-2910100000-aac8e9026caf2d1b9884 MS2_EXPLAINED_INTENSITY=0.9035 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.45119857788086 65584.4296875 56.04951095581055 388618.90625 57.041744232177734 64703.28515625 57.069923400878906 1464802.875 61.852996826171875 68206.7734375 64.39418029785156 76417.2578125 65.99996948242188 61907.91015625 67.05424499511719 169112.390625 68.04949188232422 188801.421875 68.5263442993164 65190.60546875 81.04475402832031 189630.671875 82.05277252197266 100124.7578125 83.06039428710938 4444203.0 84.0444107055664 4830497.0 84.04615783691406 129652.453125 84.07909393310547 110934.65625 84.08079528808594 4961308.0 85.02838134765625 86171.8125 86.57941436767578 82794.3984375 88.0756607055664 149834.671875 88.55789947509766 81083.609375 90.26852416992188 65038.8046875 93.04475402832031 1618572.375 95.0604248046875 1716291.375 101.07100677490234 824389.0625 102.09140014648438 84509.3046875 105.0427474975586 70379.3671875 110.06639862060547 111912.6953125 110.07129669189453 32196346.0 110.07740783691406 107171.4296875 111.05548095703125 105451.0234375 112.07575225830078 71368.6484375 112.08712005615234 132399.671875 113.9894027709961 80643.0703125 116.21485137939453 83620.6171875 121.03982543945312 93774.5859375 127.11185455322266 125199.6953125 129.06585693359375 282558.15625 129.10235595703125 2091795.75 130.04994201660156 739195.875 133.77227783203125 71529.9375 138.06642150878906 118117.5703125 144.1383819580078 3161288.75 146.1852264404297 57747.37109375 147.0766143798828 216078.25 147.1130828857422 67674.828125 148.78273010253906 60114.38671875 150.51028442382812 65665.609375 151.02186584472656 76681.234375 153.3729248046875 71412.15625 156.07679748535156 22004988.0 156.08522033691406 107047.984375 175.09796142578125 72867.78125 176.08192443847656 516476.9375 176.1185302734375 73744.7890625 220.1195068359375 269749.3125 221.1033935546875 587379.25 227.17556762695312 224189.15625 231.1240234375 401488.125 236.17587280273438 2521955.25 237.19610595703125 122890.7109375 248.11441040039062 151748.03125 249.09812927246094 340499.40625 255.1704559326172 1268235.125 255.20693969726562 230264.453125 255.54977416992188 68405.96875 264.17083740234375 5244839.0 266.1251220703125 255233.953125 266.1615905761719 67674.1171875 267.1089172363281 278473.34375 282.1813659667969 242143.296875 284.13543701171875 208967.328125 284.1721496582031 117277.9921875 319.69256591796875 71212.2890625 332.96240234375 67213.6015625 366.7384033203125 81606.4375 374.2547912597656 193384.828125 392.22906494140625 495760.3125 392.265869140625 460169.375 393.2136535644531 423147.75 410.239990234375 4138233.5 410.2762145996094 3506450.0 429.2486572265625 73790.6953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXB PEPMASS=386.264832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H35N3O5/c1-4-6-7-8-9-10-16(24)21-14(11-12-15(20)23)18(25)22-17(19(26)27)13(3)5-2/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-,17-/m0/s1 INCHIAUX=NKCUVSPJPFNQJD-ZQIUZPCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXB SCANS=792 ADDUCT=[M+H]+ EXACTMASS=385.25767 FORMULA=C19H35N3O5 SPLASH=splash10-0040-9821000000-d1e7dba6aa88eead84f2 MS2_EXPLAINED_INTENSITY=0.9124 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 269295.375 57.069950103759766 1986013.5 57.43516540527344 106741.1640625 59.365291595458984 86953.4765625 64.7854995727539 89201.96875 67.05432891845703 213530.40625 68.49467468261719 86847.5703125 69.06993865966797 866975.0 69.20043182373047 79384.8359375 70.06513214111328 110320.578125 79.79116821289062 91514.953125 82.02827453613281 100187.375 83.06041717529297 1562557.375 84.04442596435547 4931286.5 84.0461196899414 124584.546875 84.080810546875 19883476.0 86.09647369384766 13718492.0 95.41297912597656 83846.7109375 101.07105255126953 801296.5 101.10740661621094 412847.0625 102.05506134033203 96084.4375 109.10135650634766 204696.171875 110.07142639160156 516356.9375 111.07466125488281 200849.546875 111.09178924560547 96350.1640625 112.07582092285156 505472.0 118.81729125976562 91451.25 126.12776947021484 192084.46875 127.1119155883789 286742.21875 129.0658416748047 225758.015625 129.10238647460938 20492134.0 130.05003356933594 3952035.25 130.08639526367188 1666310.5 132.1020965576172 293021.0625 144.138427734375 2397168.25 147.07655334472656 6160075.5 147.08045959472656 174692.359375 147.11294555664062 3692866.5 149.63580322265625 102400.640625 153.04251098632812 91718.640625 156.07672119140625 265698.28125 189.12313842773438 112158.3515625 197.12869262695312 178214.953125 204.92849731445312 86333.5234375 210.18556213378906 148515.453125 212.20111083984375 1508907.875 227.17567443847656 502342.5625 237.19639587402344 1204457.25 240.19618225097656 593808.375 242.15023803710938 108506.578125 243.13441467285156 106380.09375 243.17018127441406 90533.0546875 255.1705322265625 2244531.5 255.20697021484375 5598990.0 260.1968994140625 380734.71875 273.217529296875 862979.0 300.5149841308594 94183.3515625 316.9643859863281 88463.1953125 368.2914123535156 578493.375 386.1936340332031 134839.875 386.28515625 114653.0703125 386.3016662597656 7086953.5 392.3072204589844 140568.078125 397.5219421386719 110481.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXC PEPMASS=420.24939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H33N3O5/c1-2-3-4-5-9-12-20(27)24-17(13-14-19(23)26)21(28)25-18(22(29)30)15-16-10-7-6-8-11-16/h6-8,10-11,17-18H,2-5,9,12-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18-/m0/s1 INCHIAUX=SKFRMZMTKHLEHU-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXC SCANS=787 ADDUCT=[M+H]+ EXACTMASS=419.24202 FORMULA=C22H33N3O5 SPLASH=splash10-00ai-4910000000-d7b3df2ae3af26659b0c MS2_EXPLAINED_INTENSITY=0.9189 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.471107482910156 41132.5 52.78590774536133 40537.640625 54.2264518737793 40658.30078125 55.55293273925781 38793.18359375 55.685997009277344 38462.97265625 56.04954528808594 272213.59375 57.06995391845703 899685.375 57.697044372558594 40298.8671875 58.92121124267578 41283.0703125 60.04448699951172 125704.8671875 65.12079620361328 43462.22265625 67.0542984008789 184262.640625 69.07000732421875 114257.984375 74.0237045288086 46966.21875 74.06008911132812 49611.76171875 83.06043243408203 992437.8125 84.04444885253906 2949023.5 84.0808334350586 9677092.0 84.27913665771484 39381.35546875 85.02845001220703 70798.0546875 85.0649185180664 53121.453125 93.06998443603516 189361.1875 98.64116668701172 40905.5703125 101.07103729248047 319511.53125 101.1074447631836 244373.0 102.03933715820312 40004.95703125 102.05514526367188 104661.2421875 103.05436706542969 344813.15625 109.10148620605469 59529.7734375 110.07139587402344 817687.5 111.06838989257812 93344.34375 111.0748519897461 223255.03125 111.09188842773438 125457.8515625 112.07585144042969 251452.40625 118.06526947021484 281389.3125 120.07556915283203 47559.578125 120.0761489868164 71791.4375 120.08094024658203 11384318.0 120.43102264404297 41456.51953125 126.12805938720703 84492.5546875 127.1119613647461 124999.1484375 129.0660400390625 95369.2265625 129.1024169921875 8559985.0 130.05003356933594 2189468.0 130.0864715576172 1017064.875 131.04930114746094 61183.41015625 134.7657928466797 52043.94140625 144.138427734375 1305972.625 144.5330352783203 40844.5625 147.07266235351562 90746.640625 147.07656860351562 3129906.5 147.11297607421875 1632660.625 148.5357666015625 39555.89453125 150.05860900878906 123627.3828125 150.3339385986328 47993.4296875 155.15245056152344 45065.8359375 156.07696533203125 234203.0625 157.08041381835938 95604.71875 166.05335998535156 72137.0078125 166.08644104003906 126015.2734375 207.11302185058594 78866.953125 210.1493377685547 77468.7890625 210.18545532226562 61344.66796875 210.90554809570312 46352.73828125 223.6878662109375 42869.91015625 227.17579650878906 274631.15625 237.1795654296875 68143.75 237.19644165039062 359158.21875 246.18556213378906 601630.25 255.17062377929688 972140.5625 255.17909240722656 52920.59765625 255.2069854736328 2163669.75 264.1709899902344 58081.41015625 265.1747741699219 46459.2109375 273.21734619140625 215891.5 274.1805114746094 446043.09375 277.1188049316406 77729.78125 291.3439636230469 42487.92578125 294.14520263671875 58949.12890625 294.1816711425781 161884.25 304.4905090332031 43267.671875 343.85272216796875 43034.703125 349.7885437011719 42512.22265625 402.27630615234375 181510.734375 420.2459716796875 58167.3828125 420.2589416503906 53331.6640625 420.2861022949219 2853772.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXD PEPMASS=339.20263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-14(21)18-10-15(22)20-13(16(23)24)8-12-9-17-11-19-12/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=XNTSTYAAOPSIFC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXD SCANS=788 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-03di-1921000000-a396365eec8e4052f67f MS2_EXPLAINED_INTENSITY=0.8716 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.48198318481445 14254.0654296875 51.361202239990234 15802.6552734375 55.00050735473633 15496.962890625 55.054283142089844 18826.140625 56.04952621459961 33556.58203125 56.464935302734375 15651.486328125 57.0699462890625 585647.25 62.748817443847656 16907.765625 63.63914108276367 15840.4013671875 65.07083892822266 13227.146484375 67.05428314208984 41157.43359375 68.04950714111328 27263.478515625 70.01018524169922 14129.3388671875 70.0651626586914 24735.55078125 74.9183578491211 14711.3134765625 76.62570190429688 13338.62890625 77.87117004394531 16173.2265625 78.7115707397461 17788.11328125 80.03775787353516 16369.71484375 81.04480743408203 42243.375 82.05260467529297 62445.1796875 83.0604248046875 665386.1875 83.06201171875 27598.921875 86.09645080566406 40209.109375 93.04291534423828 21422.423828125 93.04479217529297 452788.375 95.06045532226562 577634.4375 104.66200256347656 17588.74609375 109.10137176513672 28649.724609375 109.30817413330078 15360.3076171875 110.04019927978516 26939.326171875 110.0661392211914 24951.15625 110.0712890625 8880342.0 110.07605743408203 35588.484375 110.10116577148438 19461.111328125 111.05541229248047 25972.611328125 111.07466125488281 15427.9345703125 112.0870361328125 32776.765625 120.20789337158203 14146.1455078125 121.03985595703125 18697.609375 122.07140350341797 311384.1875 127.11195373535156 113585.4921875 133.24774169921875 15174.810546875 134.0712432861328 30227.748046875 138.06631469726562 22835.369140625 139.04986572265625 16322.357421875 150.0663604736328 59008.22265625 156.07687377929688 2882153.0 166.02310180664062 16884.12109375 167.0929412841797 177026.234375 174.32650756835938 16660.09765625 174.76666259765625 18127.2578125 178.06134033203125 94206.625 184.13311767578125 18061.962890625 195.08779907226562 249913.875 196.07196044921875 24948.83984375 208.108154296875 28781.42578125 213.08811950683594 29569.919921875 213.09840393066406 641879.3125 213.7594451904297 15777.953125 236.1759490966797 1192354.0 236.187255859375 22867.935546875 264.1709289550781 1453750.25 277.2026062011719 30461.431640625 281.053955078125 15424.57421875 321.1923522949219 364945.3125 339.2029724121094 2393121.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXE PEPMASS=339.202733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H26N4O4/c1-2-3-4-5-6-7-14(21)18-10-15(22)20-13(16(23)24)8-12-9-17-11-19-12/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=XNTSTYAAOPSIFC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXE SCANS=717 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-03di-2921000000-fcc0bda405ad4f9d8059 MS2_EXPLAINED_INTENSITY=0.8746 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.8399772644043 38029.56640625 56.049503326416016 83146.9609375 57.0699577331543 1216788.25 58.287872314453125 43415.3125 59.839012145996094 47080.9609375 60.64571762084961 44236.2265625 63.093482971191406 35841.4921875 63.570030212402344 37188.8046875 63.90083694458008 40539.71484375 67.05428314208984 75926.421875 68.04957580566406 67381.484375 68.95578002929688 47095.48828125 81.04481506347656 118838.8515625 81.66191864013672 44419.1171875 82.05268096923828 57516.71875 83.06044006347656 1500374.25 84.04449462890625 47245.6484375 86.09648132324219 155905.046875 93.04480743408203 1022805.8125 95.06045532226562 1164243.25 97.55763244628906 49184.1328125 104.14063262939453 37828.64453125 109.10122680664062 105938.8515625 110.06512451171875 51994.578125 110.06610870361328 45247.76953125 110.07135772705078 18990740.0 110.07620239257812 66518.0234375 111.05552673339844 48912.8671875 112.0871353149414 56402.53125 120.57939147949219 39179.87890625 121.03987121582031 72314.6015625 122.0714111328125 453640.3125 124.08708953857422 44658.44921875 124.7935791015625 45322.83203125 127.11182403564453 309559.8125 136.74038696289062 41072.74609375 138.06634521484375 81860.578125 144.50320434570312 42530.234375 150.06643676757812 97331.390625 156.076904296875 4550081.0 156.1382598876953 88842.8515625 164.607666015625 44872.94921875 167.0929412841797 381121.0 175.3403778076172 40742.375 176.40078735351562 38586.92578125 178.06124877929688 158646.0625 180.11312866210938 46382.80078125 195.0878143310547 449093.0 204.4661865234375 38714.2578125 213.09841918945312 1132570.125 213.10499572753906 60160.80078125 218.16493225097656 39174.875 225.66294860839844 38117.0546875 236.17596435546875 2698580.75 241.1553955078125 59926.66796875 255.22894287109375 43591.3125 264.1710205078125 3113707.5 277.202880859375 72414.703125 290.94720458984375 40169.3203125 293.1976013183594 56469.81640625 321.19219970703125 701183.375 324.3394775390625 50281.89453125 339.189453125 59266.91796875 339.2030334472656 4330289.0 349.58856201171875 54725.8828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXF PEPMASS=419.240137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H30N6O4/c1-2-3-4-5-6-7-18(27)25-16(8-14-10-21-12-23-14)19(28)26-17(20(29)30)9-15-11-22-13-24-15/h10-13,16-17H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,27)(H,26,28)(H,29,30)/t16-,17-/m0/s1 INCHIAUX=AIRFUNHLPDXIHL-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXF SCANS=1063 ADDUCT=[M+H]+ EXACTMASS=418.23285 FORMULA=C20H30N6O4 SPLASH=splash10-03di-1910100000-077cada683e3a18bdcf8 MS2_EXPLAINED_INTENSITY=0.92 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.22458267211914 30431.099609375 54.138484954833984 29473.06640625 56.04952621459961 102020.53125 56.4745979309082 29497.138671875 57.06996536254883 474388.90625 57.64668273925781 36239.84375 60.04445266723633 125064.3125 67.05435180664062 29708.435546875 67.21871185302734 34221.015625 68.04959106445312 77574.0390625 68.84549713134766 27684.79296875 71.08560943603516 122740.7265625 75.66865539550781 34195.76171875 79.39604187011719 28923.419921875 81.04486083984375 145380.375 82.05264282226562 60457.8359375 83.0604476928711 1357048.375 84.08080291748047 66669.5234375 85.1011962890625 105466.578125 86.0964584350586 82138.0859375 89.31578826904297 28029.41796875 91.28794860839844 33799.08203125 92.73902893066406 35896.41796875 93.04481506347656 1105525.75 95.06047821044922 983309.8125 95.79948425292969 35068.25 100.82746124267578 32102.751953125 104.05286407470703 73835.359375 110.07132720947266 17557310.0 110.07656860351562 68156.8671875 110.07910919189453 46861.75390625 111.05516052246094 46285.546875 112.08709716796875 50101.06640625 115.05671691894531 32378.453125 120.05567169189453 81174.2734375 123.0555648803711 76797.9921875 127.1120376586914 40966.19140625 129.88304138183594 31045.763671875 143.48570251464844 28847.55859375 146.82872009277344 36047.17578125 149.02357482910156 192802.21875 150.05841064453125 101772.0078125 152.19972229003906 35276.4453125 155.41619873046875 30095.318359375 156.07691955566406 7205073.0 157.8458709716797 31679.09375 163.92332458496094 28027.7890625 165.4891815185547 34406.265625 168.13827514648438 40439.37890625 190.4329071044922 33216.61328125 202.10885620117188 111739.3828125 214.14382934570312 44025.796875 225.50816345214844 29618.6640625 236.1759796142578 1483158.5 247.1309814453125 31866.353515625 249.4079132080078 33496.02734375 258.0988464355469 84729.1328125 264.1710205078125 2708639.0 275.1253662109375 212686.546875 282.181640625 261659.0625 293.1361083984375 85685.7109375 345.1844787597656 377204.5 357.23956298828125 116579.796875 401.22998046875 811132.8125 419.24066162109375 2080993.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXG PEPMASS=395.264908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H34N4O4/c1-4-6-7-8-9-10-17(25)23-16(11-15-12-21-13-22-15)19(26)24-18(20(27)28)14(3)5-2/h12-14,16,18H,4-11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t14-,16-,18-/m0/s1 INCHIAUX=WNCPWRKQHLZPMV-ZVZYQTTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXG SCANS=771 ADDUCT=[M+H]+ EXACTMASS=394.25801 FORMULA=C20H34N4O4 SPLASH=splash10-03di-2921000000-88d9b31bf0c6ecd46710 MS2_EXPLAINED_INTENSITY=0.8907 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.95661163330078 190107.015625 54.4733772277832 202629.96875 57.0699462890625 2349589.5 63.65482711791992 228227.578125 68.74119567871094 222812.359375 69.06998443603516 1141631.625 69.52623748779297 197840.703125 79.7826156616211 195643.5 82.05264282226562 374865.125 83.0604476928711 5428698.0 86.09474182128906 441647.1875 86.09649658203125 15653809.0 86.09827423095703 428813.46875 88.19220733642578 191743.421875 93.04483032226562 3549019.0 95.06048583984375 4021751.25 95.89825439453125 180657.5 98.89038848876953 189313.125 110.0665054321289 304071.625 110.07139587402344 71271176.0 111.0554428100586 361761.46875 111.10429382324219 230420.90625 127.11186218261719 258098.015625 129.1649932861328 209362.71875 132.32313537597656 191365.546875 137.14254760742188 216997.140625 138.06622314453125 310113.28125 142.73147583007812 214633.921875 156.076904296875 38275720.0 166.06100463867188 216726.28125 166.9911346435547 213416.1875 171.3541717529297 215130.015625 178.13417053222656 742782.8125 212.2013397216797 1056150.875 213.42523193359375 195574.1875 223.1556854248047 492920.625 236.1759796142578 7751493.5 240.1963653564453 312391.96875 251.1505126953125 722657.8125 261.6235656738281 220734.984375 264.1709899902344 14702821.0 269.16119384765625 1352353.25 282.1812744140625 634990.25 333.2649230957031 311299.3125 377.2550048828125 1572253.0 395.265625 16058471.0 395.2899475097656 313410.5625 410.5752868652344 226182.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXH PEPMASS=410.276102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXH SCANS=1036 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-2910100000-1a8f6a24e4d22964e98a MS2_EXPLAINED_INTENSITY=0.8909 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.664859771728516 74991.25 56.04955291748047 204332.46875 56.302608489990234 72663.9296875 57.0699577331543 859939.8125 60.05885314941406 78432.953125 61.064605712890625 74948.953125 63.09980010986328 67154.578125 67.0543212890625 108169.3984375 67.3682632446289 71567.9609375 69.06995391845703 109111.09375 81.0447769165039 123096.328125 81.65308380126953 72278.875 82.05258178710938 147286.640625 83.06043243408203 2055906.375 84.04446411132812 622534.125 84.08082580566406 9486248.0 90.7029037475586 79608.4140625 92.0447998046875 76533.921875 93.04478454589844 1182775.25 95.06047058105469 1370336.875 96.08091735839844 93730.203125 101.07093048095703 97244.3046875 101.1073989868164 158396.515625 103.93724822998047 87773.8125 109.37094116210938 92714.21875 110.06657409667969 79397.3046875 110.06694030761719 113924.71875 110.07138061523438 26577096.0 110.07637023925781 122755.84375 111.05538940429688 107429.9375 112.07576751708984 267578.5 112.08696746826172 94697.9609375 123.09185791015625 96653.1953125 126.12777709960938 76543.203125 127.11182403564453 79185.1953125 129.1024169921875 4766904.0 130.050048828125 94040.0 130.08633422851562 123050.4375 133.3094940185547 99173.9609375 138.06634521484375 137600.46875 144.13829040527344 409860.3125 145.01779174804688 72119.875 147.11288452148438 100936.6640625 149.3408203125 88032.5625 156.07687377929688 21122208.0 156.08038330078125 82070.703125 158.36643981933594 86996.625 175.59690856933594 80001.9921875 176.11817932128906 160451.390625 187.2993621826172 77918.265625 191.763916015625 65897.3203125 221.10365295410156 72290.4375 227.3860321044922 85798.171875 231.1243438720703 954412.8125 236.17591857910156 1363730.375 237.19627380371094 288254.90625 249.13511657714844 84770.2265625 254.32667541503906 84349.8828125 255.2071075439453 452298.8125 264.1709899902344 3202740.5 266.1614074707031 265466.03125 282.181396484375 264050.71875 284.1717834472656 151443.453125 337.6764221191406 77165.421875 349.7515869140625 84449.5703125 374.2550964355469 352926.3125 392.26605224609375 721935.5 404.6781005859375 89105.8125 410.2406005859375 522347.21875 410.2765808105469 7097366.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXI PEPMASS=410.276194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H35N5O4/c1-2-3-4-5-6-10-18(26)24-17(12-15-13-22-14-23-15)19(27)25-16(20(28)29)9-7-8-11-21/h13-14,16-17H,2-12,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=IBIIMGBYRFXVFI-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXI SCANS=14302 ADDUCT=[M+H]+ EXACTMASS=409.2689 FORMULA=C20H35N5O4 SPLASH=splash10-08fr-3900100000-00243db9461dcb3dee26 MS2_EXPLAINED_INTENSITY=0.8012 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.305946350097656 2639.84130859375 53.661197662353516 2557.923095703125 54.82666015625 2833.4990234375 57.06993865966797 8169.27880859375 57.2071533203125 2614.02490234375 58.051483154296875 2665.939208984375 59.94943618774414 2785.349365234375 62.60334396362305 2644.208740234375 64.08795166015625 2886.65380859375 64.90432739257812 2993.74658203125 67.50397491455078 2570.176025390625 71.62906646728516 2619.232421875 72.45913696289062 3186.734130859375 73.50341033935547 2704.037353515625 74.25547790527344 2688.688232421875 77.56491088867188 2675.21826171875 80.79696655273438 3027.744384765625 83.06035614013672 16790.91796875 84.08082580566406 107583.0390625 84.40243530273438 2663.50390625 84.8546142578125 3667.89013671875 88.73880004882812 2722.7041015625 93.04483795166016 13022.5205078125 95.0605239868164 8624.400390625 97.95159149169922 2582.817138671875 98.30363464355469 3180.572998046875 109.30113983154297 3000.68994140625 110.07140350341797 264876.4375 113.71766662597656 2477.337890625 129.10240173339844 31973.998046875 132.97012329101562 2698.544921875 156.07687377929688 165490.3125 170.49951171875 3102.540771484375 174.1271209716797 3001.1611328125 183.43191528320312 3076.289794921875 216.48483276367188 2777.571044921875 231.12454223632812 8186.4091796875 236.1759796142578 8979.4462890625 239.15284729003906 2579.5205078125 255.2071533203125 5299.703125 264.17071533203125 17784.484375 270.9087829589844 2915.924560546875 324.1420593261719 2959.988525390625 335.313720703125 3252.042724609375 345.948974609375 2924.998046875 363.68377685546875 3496.773681640625 392.2662048339844 2750.312744140625 410.2408447265625 2816.775146484375 410.2765197753906 64020.6875 438.01031494140625 3680.35498046875 438.7174072265625 2970.57373046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXJ PEPMASS=413.221754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H32N4O4S/c1-3-4-5-6-7-8-17(24)22-16(11-14-12-20-13-21-14)18(25)23-15(19(26)27)9-10-28-2/h12-13,15-16H,3-11H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=ISORSIDUUQNYIF-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXJ SCANS=1108 ADDUCT=[M+H]+ EXACTMASS=412.21443 FORMULA=C19H32N4O4S SPLASH=splash10-03di-2940000000-fb28e17449f36469ff2e MS2_EXPLAINED_INTENSITY=0.9241 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.16746520996094 6220.3037109375 52.98029327392578 6022.369140625 53.33707809448242 6664.10595703125 53.85622787475586 6891.6591796875 54.30431365966797 7085.36083984375 54.36819076538086 5944.38671875 54.443912506103516 5468.89892578125 55.62057876586914 6159.390625 56.04954147338867 36104.3046875 57.06995391845703 167245.671875 64.53427124023438 6375.75537109375 67.05426788330078 19522.998046875 68.04949951171875 29169.931640625 69.04468536376953 7254.04638671875 70.0652084350586 13501.619140625 71.91310119628906 6817.1630859375 81.04478454589844 59302.77734375 82.0525894165039 25818.044921875 83.06043243408203 624168.3125 84.04438781738281 7074.8056640625 84.06380462646484 9285.056640625 84.08084106445312 39832.1328125 85.08407592773438 17053.8984375 91.12823486328125 7340.09130859375 93.0447998046875 506023.25 94.02484130859375 6265.17431640625 95.02725219726562 7145.46826171875 95.05850219726562 13360.869140625 95.06045532226562 309582.25 97.30374145507812 6344.29296875 98.09651947021484 9885.7587890625 104.05290985107422 13160.6171875 105.64990997314453 6703.89306640625 109.10139465332031 8919.7255859375 110.04058074951172 12977.5537109375 110.06611633300781 33656.56640625 110.07115173339844 7022170.5 110.07624816894531 31094.98046875 110.07745361328125 19605.017578125 110.08040618896484 7329.0869140625 110.08160400390625 8248.9208984375 111.05538940429688 18366.44140625 111.06842041015625 9657.6611328125 111.07483673095703 78140.8828125 118.4767074584961 6121.4150390625 121.03974151611328 18277.21875 127.11192321777344 16198.90234375 129.1023712158203 14411.0634765625 130.10557556152344 7707.95703125 133.0316925048828 7471.583984375 138.06639099121094 10904.8974609375 148.0870361328125 47668.20703125 156.07688903808594 104736.671875 157.03968811035156 6703.63671875 157.08026123046875 18656.955078125 158.07728576660156 9717.6796875 158.70494079589844 6382.08251953125 158.8809051513672 6022.66357421875 159.0847930908203 10274.8623046875 162.0500946044922 6389.2275390625 169.01930236816406 6433.1875 169.56475830078125 7001.42626953125 175.90455627441406 6626.3330078125 176.0819091796875 8946.6220703125 180.11328125 37066.53515625 193.10850524902344 56943.90625 208.10821533203125 91570.9453125 212.00192260742188 6871.9833984375 215.6288604736328 5815.89599609375 220.1808319091797 22707.587890625 226.11798095703125 8391.751953125 230.12159729003906 6249.45556640625 236.1676788330078 14999.41015625 236.17591857910156 1372976.125 264.1708984375 2083908.0 265.1745910644531 8388.4140625 269.1067199707031 47301.0625 282.18157958984375 85030.9609375 287.1174011230469 154918.046875 302.656982421875 7626.068359375 309.1560363769531 15193.091796875 357.1593017578125 42435.671875 373.470458984375 6045.533203125 395.2115173339844 89122.953125 413.18511962890625 7193.70263671875 413.2078857421875 4903.13916015625 413.22198486328125 682532.3125 413.2833557128906 12597.5888671875 414.3084411621094 8848.9326171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXK PEPMASS=429.249512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H32N4O4/c1-2-3-4-5-9-12-21(28)26-19(14-18-15-24-16-25-18)22(29)27-20(23(30)31)13-17-10-7-6-8-11-17/h6-8,10-11,15-16,19-20H,2-5,9,12-14H2,1H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=IJVXFEHRPQGOGF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXK SCANS=754 ADDUCT=[M+H]+ EXACTMASS=428.24236 FORMULA=C23H32N4O4 SPLASH=splash10-03k9-3920100000-0e23f1527f56618e71d8 MS2_EXPLAINED_INTENSITY=0.8756 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.567955017089844 71487.0234375 56.04948043823242 121969.1875 57.0699348449707 1609554.125 57.27102279663086 77188.640625 57.51535415649414 83765.3046875 60.05567932128906 245909.859375 67.05435943603516 183704.375 70.06517028808594 14755952.0 72.08084106445312 222575.140625 77.79540252685547 85892.78125 81.04476165771484 174816.21875 83.06041717529297 2381017.75 84.0444107055664 1286991.875 84.08081817626953 1288027.625 86.09640502929688 96522.328125 86.16133117675781 87995.4296875 88.07563781738281 117534.1328125 93.04478454589844 1625478.375 93.06990051269531 168236.171875 95.06046295166016 2264715.25 97.07611846923828 223305.3125 101.07098388671875 192951.859375 103.05424499511719 431348.9375 105.05062866210938 81951.265625 109.10127258300781 192756.015625 110.06644439697266 95516.84375 110.0672836303711 131860.0625 110.07135009765625 29296034.0 110.07628631591797 113647.5 111.05543518066406 207232.640625 112.08696746826172 744362.375 114.10269927978516 228690.984375 115.0866928100586 584100.3125 116.07066345214844 436104.3125 120.0809097290039 10703129.0 121.12960815429688 78809.296875 125.79720306396484 80839.078125 127.11196899414062 242167.078125 129.10243225097656 578197.4375 130.05006408691406 372247.3125 130.0975799560547 298363.21875 132.5139923095703 83386.5859375 144.13841247558594 599328.375 147.07656860351562 177528.15625 153.10223388671875 96073.6171875 156.07305908203125 87756.2734375 156.07684326171875 14356646.0 158.09259033203125 454009.5625 166.0613250732422 151872.390625 175.11912536621094 695169.25 177.98507690429688 82851.671875 188.09803771972656 80873.921875 196.16973876953125 2502957.0 196.17529296875 159307.265625 196.64527893066406 90354.09375 199.2900390625 83734.7109375 212.1184844970703 174809.53125 223.7110137939453 72090.28125 224.16468811035156 5148464.5 228.04737854003906 81315.6484375 236.17596435546875 2978353.75 241.19094848632812 89997.90625 242.1751251220703 214124.09375 244.5403289794922 90515.5625 246.1854248046875 163490.84375 247.1114501953125 111418.09375 248.51654052734375 84078.9453125 255.17080688476562 106061.1875 257.1400451660156 147041.9375 264.1709289550781 5347308.0 266.48321533203125 97957.34375 268.1081237792969 186678.59375 274.1806640625 152822.9375 282.1810302734375 172935.15625 283.2135009765625 254151.5 285.1348876953125 302945.21875 299.16009521484375 90441.453125 301.2234191894531 451127.3125 303.1454162597656 755768.5 325.2123107910156 509150.28125 373.2154541015625 599257.25 411.23980712890625 513266.3125 429.2501525878906 6009346.0 429.28173828125 4819685.0 429.31878662109375 2535968.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXL PEPMASS=379.233978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H30N4O4/c1-2-3-4-5-6-9-17(24)22-15(11-14-12-20-13-21-14)18(25)23-10-7-8-16(23)19(26)27/h12-13,15-16H,2-11H2,1H3,(H,20,21)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=FLPBJIMNUSCCHY-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXL SCANS=732 ADDUCT=[M+H]+ EXACTMASS=378.22671 FORMULA=C19H30N4O4 SPLASH=splash10-00di-9323000000-1ef3dafb5ee18742b295 MS2_EXPLAINED_INTENSITY=0.7257 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.40989303588867 37094.86328125 50.79671859741211 38745.0390625 52.093505859375 33156.01171875 52.63099670410156 38781.91796875 53.853641510009766 35026.171875 55.00188064575195 36428.421875 55.4496955871582 36319.00390625 55.75068283081055 35488.3984375 55.8438720703125 36744.60546875 56.04954147338867 172695.078125 57.06995391845703 744944.9375 57.604637145996094 38242.1640625 57.65872573852539 37631.50390625 58.4415283203125 32928.9609375 58.58176040649414 36727.9609375 58.99505615234375 54435.08203125 61.01073455810547 133866.203125 63.35816192626953 33161.59765625 66.37542724609375 39064.32421875 67.05428314208984 53176.08203125 70.062255859375 53630.23828125 70.0651626586914 16855494.0 70.0676040649414 76900.453125 70.08055877685547 42364.78125 74.0600814819336 99013.3203125 76.02159881591797 819845.625 79.40455627441406 37132.7734375 83.06047058105469 86902.1328125 84.08090209960938 38798.62890625 85.53278350830078 35196.87109375 91.92201232910156 39286.8984375 93.04481506347656 95471.9609375 95.06050109863281 200078.53125 97.75638580322266 34995.5078125 104.05294036865234 257059.609375 109.10112762451172 65714.3203125 110.0714111328125 2379899.25 121.82125854492188 40062.3828125 127.11193084716797 155166.640625 129.1024627685547 48362.6640625 129.85731506347656 35421.05859375 132.51170349121094 39060.625 133.03196716308594 224593.015625 136.05079650878906 46803.66015625 136.07582092285156 148036.078125 144.7235870361328 36125.47265625 147.1383819580078 36419.375 150.0584259033203 862187.0 152.05416870117188 70641.6875 153.57752990722656 36793.6796875 156.07691955566406 852960.6875 161.16725158691406 33772.98046875 162.10267639160156 77179.3125 162.14382934570312 34450.56640625 166.0611572265625 159519.25 173.5453643798828 40247.40234375 190.06088256835938 47722.88671875 196.1697998046875 2928572.0 196.17820739746094 55562.90234375 202.12615966796875 96286.46875 207.08770751953125 59555.7890625 207.12435913085938 77105.8671875 223.1805877685547 40209.9921875 224.1647186279297 3687184.25 228.15948486328125 46490.73046875 230.121337890625 105162.40625 235.11917114257812 380330.125 253.09320068359375 85435.1953125 253.12974548339844 238625.21875 317.2339172363281 38833.87109375 333.22845458984375 67241.8359375 361.16290283203125 40724.46484375 361.22357177734375 623108.9375 379.198486328125 240229.171875 379.2342834472656 7503131.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXM PEPMASS=383.228965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H30N4O5/c1-3-4-5-6-7-8-15(24)21-14(9-13-10-19-11-20-13)17(25)22-16(12(2)23)18(26)27/h10-12,14,16,23H,3-9H2,1-2H3,(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t12-,14+,16+/m1/s1 INCHIAUX=IFPBDAITQAIMDH-INWMFGNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXM SCANS=698 ADDUCT=[M+H]+ EXACTMASS=382.22162 FORMULA=C18H30N4O5 SPLASH=splash10-03di-2922000000-bc1eb24f11d8cb645cbc MS2_EXPLAINED_INTENSITY=0.8973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.480186462402344 34909.0390625 55.69444274902344 36887.4765625 55.78030014038086 36606.06640625 56.04955291748047 300808.21875 56.94552230834961 26014.81640625 57.06996154785156 699419.125 58.06525421142578 35768.40625 59.17451095581055 28478.654296875 67.05423736572266 57546.56640625 68.04954528808594 73653.84375 72.08084869384766 100161.3984375 74.06009674072266 1950425.25 79.08477020263672 29900.62109375 79.71372985839844 39054.4765625 79.8277359008789 30324.88671875 81.0447998046875 118721.578125 82.05267333984375 65324.82421875 82.50975036621094 30897.771484375 83.05924224853516 28518.908203125 83.06043243408203 1111504.875 84.0444107055664 100925.875 84.0808334350586 51661.8046875 85.84561920166016 28298.2890625 93.0447998046875 792707.1875 93.12061309814453 34661.9765625 95.06046295166016 995114.9375 107.76878356933594 32292.49609375 108.05577087402344 63549.265625 109.10148620605469 54939.24609375 110.06634521484375 46312.5703125 110.07135772705078 13280814.0 110.07617950439453 36702.9921875 111.07477569580078 63159.19921875 122.07140350341797 177835.265625 127.1119384765625 125701.0546875 127.20970153808594 35212.7734375 136.05067443847656 96512.3359375 136.08714294433594 45375.56640625 138.10269165039062 137653.75 148.0870819091797 91509.28125 148.57110595703125 31696.884765625 150.06639099121094 46338.734375 156.07688903808594 6014043.0 157.08018493652344 73418.234375 166.06134033203125 77268.84375 166.09771728515625 88670.09375 167.0930938720703 59778.52734375 170.09262084960938 46185.40625 177.11343383789062 33638.953125 182.09231567382812 45877.2265625 182.15396118164062 68751.0703125 183.1492156982422 61640.00390625 193.1087188720703 82223.9609375 195.08795166015625 116851.2734375 196.07208251953125 99465.8515625 200.16490173339844 109475.1328125 207.15956115722656 31933.69140625 221.10336303710938 54732.72265625 222.0876007080078 54779.35546875 227.38845825195312 32430.353515625 228.15963745117188 213898.4375 234.68731689453125 33710.58203125 236.1759796142578 1499726.375 239.1141357421875 410637.0 255.88717651367188 30605.03515625 257.124755859375 266394.84375 262.1816711425781 34923.44921875 264.1709289550781 2144389.5 277.2025451660156 68639.6875 282.1813659667969 117971.5390625 319.2127990722656 40632.2265625 320.26727294921875 32597.328125 321.19232177734375 218054.84375 339.20391845703125 38860.0546875 347.2073974609375 162065.375 365.20318603515625 58173.66015625 365.2185974121094 2091151.25 383.229248046875 3008883.5 383.2550964355469 65806.890625 383.8439636230469 30949.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXN PEPMASS=365.218508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H30N4O5/c1-3-4-5-6-7-8-15(24)21-14(9-13-10-19-11-20-13)17(25)22-16(12(2)23)18(26)27/h10-12,14,16,23H,3-9H2,1-2H3,(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t12-,14+,16+/m1/s1 INCHIAUX=IFPBDAITQAIMDH-INWMFGNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXN SCANS=1399 ADDUCT=[M-H2O+H]+ EXACTMASS=382.22162 FORMULA=C18H30N4O5 SPLASH=splash10-03xr-4914000000-e042b519e0705183c070 MS2_EXPLAINED_INTENSITY=0.796 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049556732177734 39159.15625 57.0335693359375 16615.802734375 57.069923400878906 65863.1953125 58.065216064453125 6657.91015625 58.982975006103516 2867.078125 67.05428314208984 10742.7158203125 68.04955291748047 22508.50390625 69.03356170654297 9698.525390625 69.06991577148438 5176.08447265625 70.065185546875 5719.6845703125 73.07612609863281 3202.56982421875 74.06002044677734 6989.794921875 75.04411315917969 5718.62841796875 76.02711486816406 2988.6796875 80.69633483886719 3394.662841796875 81.04475402832031 32643.271484375 81.95438385009766 3035.426513671875 82.0526123046875 13514.77734375 82.06526947021484 3100.89697265625 83.0604248046875 126225.1875 83.71666717529297 2859.98974609375 84.04444885253906 24245.5703125 84.50458526611328 2975.139404296875 87.66748809814453 3469.8427734375 89.04353332519531 3011.84716796875 90.42013549804688 2891.53955078125 91.1956558227539 2502.729248046875 93.04478454589844 62622.7109375 94.065185546875 4998.84912109375 95.0604476928711 375258.8125 98.06013488769531 4373.31005859375 102.05509185791016 6637.04833984375 106.15155029296875 3618.01025390625 107.04935455322266 4320.45458984375 107.06060791015625 3549.99951171875 108.0557632446289 27626.859375 109.0399398803711 3847.458740234375 109.0636215209961 10467.7421875 109.07617950439453 6861.86181640625 109.10128021240234 7221.12744140625 110.06645202636719 4046.30419921875 110.07138061523438 887397.0625 111.05537414550781 7195.08154296875 111.07479095458984 12821.4912109375 112.07575988769531 2847.773681640625 112.08716583251953 3375.441650390625 121.0397720336914 15017.7998046875 121.07608032226562 12480.017578125 122.07148742675781 11074.2119140625 123.05541229248047 8467.2177734375 126.1279296875 3360.093017578125 127.11195373535156 18389.650390625 129.30458068847656 4089.7490234375 130.05001831054688 12477.822265625 131.06040954589844 3387.5322265625 133.07627868652344 4777.67138671875 134.3177947998047 2747.585693359375 136.0506591796875 80673.921875 136.08714294433594 35276.7734375 138.0662384033203 5995.751953125 138.10272216796875 135243.109375 139.05039978027344 3105.439453125 140.0982208251953 2834.657470703125 148.08706665039062 20523.904296875 150.06617736816406 3118.3837890625 150.10252380371094 11478.654296875 154.15907287597656 7458.3916015625 154.4904022216797 3647.19921875 156.07272338867188 5253.716796875 156.07688903808594 175105.796875 157.0802764892578 3281.964111328125 162.69248962402344 3034.656982421875 165.11355590820312 6870.18408203125 166.1591033935547 15069.8759765625 175.1188201904297 2810.836181640625 176.08187866210938 19196.1953125 181.17005920410156 6751.88134765625 182.0560760498047 14634.2431640625 182.0925750732422 70430.3203125 182.15411376953125 49112.84765625 183.14926147460938 14971.4130859375 189.94717407226562 3312.51123046875 193.10842895507812 24689.853515625 196.0717010498047 3092.19873046875 204.076904296875 26458.1640625 207.06529235839844 3712.088134765625 209.16494750976562 3304.21044921875 210.14907836914062 8998.15234375 221.10365295410156 11955.869140625 228.15963745117188 120295.28125 228.16690063476562 5677.76220703125 236.1756591796875 29281.3984375 239.11404418945312 82362.3671875 261.33233642578125 3642.08642578125 264.1707458496094 28771.83984375 272.7740173339844 3124.620361328125 275.1865234375 5543.9150390625 277.2027893066406 19205.24609375 278.1550598144531 3445.704833984375 291.2181701660156 3216.86962890625 293.2759094238281 2834.224365234375 303.181640625 3298.04736328125 303.2178955078125 6496.40478515625 310.2900695800781 3111.20263671875 319.213134765625 53214.484375 321.1924133300781 55824.18359375 324.3704528808594 3366.20703125 342.524169921875 3272.253173828125 347.20806884765625 24477.77734375 348.2053527832031 3133.5732421875 365.21856689453125 688115.875 380.0989685058594 3582.056396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXO PEPMASS=468.260462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H33N5O4/c1-2-3-4-5-6-11-23(31)29-21(13-18-15-26-16-28-18)24(32)30-22(25(33)34)12-17-14-27-20-10-8-7-9-19(17)20/h7-10,14-16,21-22,27H,2-6,11-13H2,1H3,(H,26,28)(H,29,31)(H,30,32)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=GXVOGTLFNDVRBC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXO SCANS=744 ADDUCT=[M+H]+ EXACTMASS=467.25325 FORMULA=C25H33N5O4 SPLASH=splash10-08fr-1910100000-2c4bc44d17c592730914 MS2_EXPLAINED_INTENSITY=0.9046 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.0290641784668 107338.34375 53.53192138671875 30117.681640625 56.04951095581055 51932.69921875 56.20542907714844 31801.86328125 57.0699348449707 365129.0 59.535030364990234 31709.587890625 62.004302978515625 27909.201171875 63.63840866088867 30895.759765625 66.30516815185547 32152.0703125 67.61162567138672 29431.28515625 68.04953002929688 43083.9296875 70.06515502929688 97026.8125 81.04472351074219 96976.796875 82.05261993408203 64292.3125 83.06040954589844 976476.9375 83.61759948730469 34847.0 93.04478454589844 612487.0625 95.06043243408203 582800.5 97.65641021728516 28584.158203125 110.06649780273438 39173.7734375 110.06697082519531 63626.8828125 110.07135009765625 10994146.0 110.076171875 28469.40625 111.05553436279297 31057.490234375 112.08676147460938 33278.12109375 115.0543212890625 78948.796875 117.05746459960938 61766.5234375 118.06521606445312 98226.3203125 122.07137298583984 40639.7109375 125.72869110107422 26615.994140625 127.1118392944336 42150.734375 130.06524658203125 539273.6875 132.08091735839844 1092865.5 142.0653076171875 251917.203125 144.08074951171875 58833.79296875 145.68429565429688 32138.75 146.06016540527344 144159.546875 156.07684326171875 7029584.0 158.08380126953125 40322.953125 159.09176635742188 3682986.5 160.07582092285156 143310.171875 169.07618713378906 164951.109375 170.06011962890625 444216.78125 182.08395385742188 38920.80859375 184.1332550048828 31865.546875 187.08670043945312 143072.0 188.07073974609375 135793.25 189.99566650390625 28784.66015625 190.54275512695312 35120.41015625 196.0719451904297 50959.59765625 218.33924865722656 32841.9296875 224.11831665039062 42433.2578125 236.1758575439453 1058370.5 252.69573974609375 30858.275390625 264.1708679199219 2007195.625 282.18121337890625 96644.2890625 285.1962890625 354616.90625 290.8650817871094 31651.244140625 313.1913146972656 129440.359375 324.14532470703125 54244.5859375 325.1297912597656 66445.015625 337.3142395019531 26610.748046875 342.15576171875 240002.046875 346.9538879394531 35559.640625 365.17578125 28084.23046875 403.09295654296875 28297.9453125 416.33697509765625 29933.068359375 433.2183837890625 30030.541015625 440.6058654785156 30948.923828125 450.25030517578125 196829.609375 453.3214111328125 33714.68359375 468.2606201171875 2444128.75 468.3269348144531 41253.5859375 496.5505065917969 29171.626953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXP PEPMASS=381.249436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H32N4O4/c1-4-5-6-7-8-9-16(24)22-15(10-14-11-20-12-21-14)18(25)23-17(13(2)3)19(26)27/h11-13,15,17H,4-10H2,1-3H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,17-/m0/s1 INCHIAUX=ZQHVZUDUUFSNAP-RDJZCZTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXP SCANS=746 ADDUCT=[M+H]+ EXACTMASS=380.24236 FORMULA=C19H32N4O4 SPLASH=splash10-08fr-2911000000-84664aabbbcfff5a9427 MS2_EXPLAINED_INTENSITY=0.8846 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.38532257080078 89331.984375 55.054298400878906 1072052.0 57.069942474365234 987913.6875 57.66596221923828 115755.8671875 59.812252044677734 107723.609375 60.5808219909668 98359.515625 62.56719207763672 93072.859375 64.00324249267578 104990.78125 67.37701416015625 93840.7890625 68.04952239990234 90611.140625 68.85851287841797 99123.7890625 70.06512451171875 324879.1875 71.84432220458984 103706.171875 72.08082580566406 11104608.0 79.34553527832031 120837.78125 81.04476165771484 160128.9375 82.05265045166016 230309.421875 83.0604248046875 1921302.375 93.04481506347656 1310742.5 95.06043243408203 2387087.5 109.70653533935547 99575.3671875 109.79008483886719 118094.84375 110.06639099121094 122348.3671875 110.07136535644531 36079212.0 110.07591247558594 165145.859375 111.05536651611328 234039.984375 114.97294616699219 90261.453125 117.9477767944336 98402.3203125 123.63634490966797 122641.015625 127.11190032958984 143018.921875 141.4066162109375 112061.5 142.21217346191406 122139.5859375 156.0768585205078 23947732.0 164.11831665039062 530971.625 166.06080627441406 169926.78125 176.11767578125 102583.9453125 185.4104766845703 123370.65625 196.29673767089844 96947.1640625 198.18531799316406 354621.46875 203.27244567871094 108586.90625 209.13980102539062 194511.96875 226.18035888671875 112471.671875 227.38714599609375 102011.984375 228.40972900390625 104703.765625 236.1759033203125 3285676.75 237.13485717773438 195892.21875 243.30943298339844 95165.59375 249.41839599609375 93893.1171875 250.23287963867188 108958.078125 255.1454315185547 705164.0625 264.1709289550781 5089553.5 282.1817932128906 335618.65625 319.2495422363281 174368.578125 331.9051513671875 108306.296875 337.9929504394531 131962.34375 363.2398986816406 780937.8125 381.24993896484375 8874116.0 384.70098876953125 101637.5546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXQ PEPMASS=371.290444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-9-10-11-12-13-16(23)21-17(14(4)7-2)19(24)22-18(20(25)26)15(5)8-3/h14-15,17-18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-,17-,18-/m0/s1 INCHIAUX=LWXUVELJRLTIPY-LAQRGFTBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXQ SCANS=1062 ADDUCT=[M+H]+ EXACTMASS=370.28316 FORMULA=C20H38N2O4 SPLASH=splash10-000i-9030000000-161ce0ef492ec660c9d7 MS2_EXPLAINED_INTENSITY=0.9705 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.89381408691406 49882.03515625 57.069969177246094 1020691.6875 57.434226989746094 43831.3046875 59.37399673461914 47625.29296875 67.05432891845703 61760.4375 69.06997680664062 679252.0625 70.06526947021484 211616.453125 85.14942932128906 41375.83984375 86.09280395507812 65946.0390625 86.09648132324219 17126498.0 86.09953308105469 78837.8671875 93.13103485107422 41034.34765625 97.22734832763672 41479.59375 98.55061340332031 40806.84375 101.28765106201172 36745.125 109.10142517089844 57090.8125 117.55143737792969 49733.16796875 127.11195373535156 197361.796875 127.9441909790039 44674.78515625 132.10208129882812 807891.5625 178.38084411621094 43233.45703125 194.47044372558594 41830.4765625 212.201171875 4377229.5 218.81333923339844 40306.21875 225.168701171875 61273.90234375 240.1960906982422 3346684.25 245.18614196777344 101820.4609375 326.3515930175781 42434.74609375 371.2724609375 40943.33203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXR PEPMASS=386.301205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H39N3O4/c1-4-6-7-8-9-13-17(24)23-18(15(3)5-2)19(25)22-16(20(26)27)12-10-11-14-21/h15-16,18H,4-14,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16-,18-/m0/s1 INCHIAUX=FAOTUEJKHFNPIX-BQFCYCMXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXR SCANS=752 ADDUCT=[M+H]+ EXACTMASS=385.29406 FORMULA=C20H39N3O4 SPLASH=splash10-0040-9722000000-f459bc6099cde72b147a MS2_EXPLAINED_INTENSITY=0.8905 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.87070083618164 161031.09375 54.53171157836914 146707.890625 56.049537658691406 758634.0625 56.44586944580078 191131.390625 56.72908020019531 172714.78125 57.069923400878906 3633878.25 57.569583892822266 171697.71875 65.18696594238281 164880.453125 66.40575408935547 186700.921875 67.0543212890625 494859.8125 69.06986999511719 1356983.5 70.065185546875 392979.40625 72.72479248046875 161606.796875 81.87621307373047 170566.9375 81.9050521850586 165693.28125 84.08079528808594 50134192.0 85.06481170654297 220376.953125 86.09646606445312 22967198.0 86.58949279785156 180750.078125 94.377197265625 161034.984375 101.107421875 1487804.125 109.10126495361328 284144.71875 110.07139587402344 732615.0 111.07469177246094 247253.625 111.0918197631836 530838.5 112.0758285522461 975709.8125 126.12787628173828 532346.1875 127.11189270019531 458427.4375 129.10235595703125 46341260.0 129.10865783691406 215785.046875 130.08636474609375 4976909.5 132.10211181640625 361923.1875 144.1383514404297 223068.53125 147.1129150390625 9020711.0 156.07681274414062 267987.75 194.48117065429688 167545.5625 197.1653289794922 256176.234375 210.1853485107422 449023.75 212.20101928710938 1431851.375 213.9634552001953 190548.53125 217.0200653076172 170262.578125 227.22634887695312 194638.09375 237.19631958007812 2142805.75 240.1962890625 1065286.625 243.17068481445312 186557.578125 255.20692443847656 13312432.0 255.2158660888672 183437.09375 260.19683837890625 880856.9375 271.7145080566406 178802.59375 273.2173156738281 1698165.125 277.9792785644531 195564.53125 284.6694030761719 180880.671875 288.1533508300781 209723.71875 340.2964782714844 440476.5625 350.2803649902344 318971.96875 368.2908935546875 730675.0 369.27471923828125 332897.34375 374.6169128417969 162796.109375 386.3015441894531 16367311.0 409.4893493652344 160857.140625 411.9856872558594 182565.171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXS PEPMASS=389.246596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)21-17(14(3)6-2)18(23)20-15(19(24)25)12-13-26-4/h14-15,17H,5-13H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=TYCYBZOZCYFLAD-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXS SCANS=774 ADDUCT=[M+H]+ EXACTMASS=388.23958 FORMULA=C19H36N2O4S SPLASH=splash10-000i-9330000000-30317e8835d0975077f3 MS2_EXPLAINED_INTENSITY=0.952 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 559084.5625 57.0699577331543 1106187.875 57.1749153137207 25481.138671875 59.65326690673828 23498.935546875 60.04446792602539 63249.76953125 61.01072311401367 423586.8125 61.42440414428711 24772.62109375 64.44795227050781 22870.271484375 67.05428314208984 63733.45703125 68.09624481201172 23785.048828125 69.0699462890625 818732.25 70.02880859375 38255.15625 70.06523132324219 266606.71875 71.06849670410156 41362.19140625 74.02371978759766 34793.64453125 74.06009674072266 52639.1484375 76.6136703491211 25097.0078125 84.04441833496094 106562.84375 84.08082580566406 533408.5 85.08414459228516 220214.78125 86.07525634765625 28609.943359375 86.09259033203125 44926.51171875 86.09642791748047 14595396.0 86.10102844238281 30900.5703125 87.02632141113281 73488.0 87.0553207397461 116049.265625 87.09979248046875 42075.16796875 88.03937530517578 152299.796875 102.0550537109375 221900.9375 104.01351165771484 25793.365234375 104.05294799804688 909375.125 109.10127258300781 111197.6640625 109.79314422607422 30355.662109375 112.0871353149414 35393.76953125 112.34525299072266 30493.326171875 115.08657836914062 25080.5625 118.06538391113281 36484.9609375 124.1123275756836 28458.96875 127.1119384765625 287009.28125 129.10238647460938 297075.71875 129.7791290283203 27254.017578125 130.0499725341797 52120.54296875 130.08644104003906 46819.82421875 130.10572814941406 141807.84375 133.03195190429688 621612.8125 142.9590301513672 25761.732421875 144.13839721679688 45784.92578125 145.14187622070312 26509.806640625 147.11297607421875 73329.5546875 148.06044006347656 64453.9609375 150.05848693847656 3056371.75 150.85403442382812 25708.41796875 154.73580932617188 33414.32421875 156.07696533203125 31843.453125 158.09254455566406 61128.94921875 159.07606506347656 27334.755859375 163.92750549316406 23607.41015625 167.3884735107422 27508.677734375 169.13363647460938 32066.0234375 174.10711669921875 23798.505859375 175.119140625 39325.71875 179.5811767578125 31155.912109375 184.13319396972656 39856.53515625 195.00418090820312 27576.96875 205.4730682373047 26804.375 212.20111083984375 4552793.5 227.98611450195312 29803.3046875 238.57818603515625 28255.2890625 240.19602966308594 3166063.75 256.2103576660156 57774.1484375 257.9054260253906 26845.4453125 263.14251708984375 42606.44921875 293.1447448730469 23962.8046875 301.1966247558594 24409.015625 333.1836242675781 53114.47265625 378.121337890625 27818.283203125 389.2604675292969 478183.78125 389.3088684082031 39892.36328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXT PEPMASS=405.274716 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H36N2O4/c1-4-6-7-8-12-15-20(26)25-21(17(3)5-2)22(27)24-19(23(28)29)16-18-13-10-9-11-14-18/h9-11,13-14,17,19,21H,4-8,12,15-16H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t17-,19-,21-/m0/s1 INCHIAUX=ITDTZOJAZAUYHG-CUWPLCDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXT SCANS=1026 ADDUCT=[M+H]+ EXACTMASS=404.26751 FORMULA=C23H36N2O4 SPLASH=splash10-00di-4920000000-edfc4681938d8e93e3ff MS2_EXPLAINED_INTENSITY=0.9264 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.1507453918457 56853.43359375 52.379188537597656 55377.36328125 55.69150924682617 55128.89453125 56.443626403808594 59520.1484375 57.069976806640625 1079034.0 57.54428482055664 60926.60546875 57.995574951171875 53623.1171875 58.67228317260742 66180.84375 62.97418975830078 59533.97265625 63.607025146484375 55043.44921875 64.33458709716797 60279.30078125 65.61943054199219 59299.01171875 67.01925659179688 58532.80859375 67.05421447753906 59765.3203125 67.76335906982422 57955.9765625 69.06999206542969 344725.0625 70.06529235839844 119591.6640625 80.24540710449219 54712.86328125 84.04447937011719 153749.671875 84.08085632324219 1672664.75 85.08421325683594 446570.9375 86.09651947021484 7845378.0 92.50971984863281 70176.359375 93.07002258300781 234820.640625 95.54125213623047 52108.6640625 102.05509185791016 145659.34375 103.05433654785156 641500.75 109.10134887695312 82719.2421875 120.07547760009766 98461.375 120.07610321044922 81422.953125 120.0809555053711 20669918.0 120.08809661865234 59467.9140625 121.08432006835938 69917.5546875 125.66118621826172 58980.30078125 127.1120376586914 134952.671875 129.1024932861328 1262992.75 130.09954833984375 65769.8046875 130.1058349609375 387321.15625 132.10214233398438 993070.75 133.93759155273438 65117.5625 136.51133728027344 52538.7109375 148.5961456298828 54148.6015625 149.8903045654297 64649.40234375 153.11663818359375 74674.6328125 153.52194213867188 58666.27734375 156.23141479492188 66004.4296875 166.08642578125 598127.625 181.74053955078125 54347.12890625 212.20115661621094 1582537.75 232.12860107421875 69211.9765625 240.19613647460938 933209.9375 245.7021942138672 62048.4140625 246.1855926513672 2943384.75 255.20738220214844 138987.390625 256.15472412109375 76140.4921875 256.2105407714844 321184.21875 274.18060302734375 2000813.25 274.18914794921875 42590.04296875 279.1707458496094 147552.421875 354.400146484375 62047.88671875 394.21881103515625 61081.76953125 405.2362976074219 187796.796875 405.2613525390625 104917.9921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXU PEPMASS=355.258928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXU SCANS=904 ADDUCT=[M+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00di-9320000000-1ccf3b23dd65396fbf85 MS2_EXPLAINED_INTENSITY=0.9466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.10279846191406 24945.306640625 53.67887878417969 25063.466796875 54.713706970214844 24287.66796875 55.790191650390625 27351.447265625 57.0699462890625 588501.125 61.01067352294922 51782.8828125 66.49471282958984 22212.166015625 66.64320373535156 23475.814453125 67.05429077148438 45091.48828125 68.0494155883789 26809.3984375 70.06159973144531 25930.890625 70.06513977050781 11844240.0 70.06763458251953 66441.5234375 70.06795501708984 71849.796875 76.02828216552734 22457.46484375 80.93399047851562 25377.314453125 82.51815795898438 26291.431640625 84.08071899414062 43023.63671875 86.09645080566406 81532.453125 87.10179138183594 25471.65234375 89.26226806640625 25290.0703125 109.10127258300781 37587.078125 110.07141876220703 205128.59375 111.07469177246094 48514.40625 111.13529205322266 27618.3203125 117.85809326171875 25927.9296875 118.6514663696289 30494.068359375 127.11186218261719 154635.265625 145.82406616210938 21967.060546875 155.11810302734375 24182.673828125 156.07679748535156 98255.140625 157.0801544189453 39421.40625 161.2961883544922 24018.666015625 168.6610565185547 25143.48828125 183.14935302734375 59881.3671875 194.72567749023438 24012.83984375 196.1697540283203 3838557.0 202.3080596923828 24281.21484375 224.16470336914062 3497608.75 229.15480041503906 275368.0 249.71192932128906 21962.361328125 257.7477111816406 24578.171875 309.295166015625 24362.634765625 337.2488098144531 44375.72265625 355.259765625 109017.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXV PEPMASS=372.285706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Octanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H34N2O4/c1-4-6-7-8-9-12-16(22)20-17(14(3)5-2)18(23)21-13-10-11-15(21)19(24)25/h14-15,17H,4-13H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GJPJCICAMCNVEH-ZOBUZTSGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXV SCANS=726 ADDUCT=[M+NH3+H]+ EXACTMASS=354.25186 FORMULA=C19H34N2O4 SPLASH=splash10-00e9-9724000000-8b6d91d7ce85ce6ed1a2 MS2_EXPLAINED_INTENSITY=0.7957 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.751094818115234 91891.6875 51.414207458496094 102538.453125 51.80233383178711 88737.5078125 55.05434036254883 763077.8125 55.92424774169922 117632.796875 56.0495491027832 382202.9375 57.0699577331543 2924826.25 60.055755615234375 665379.6875 61.63776397705078 101222.2890625 67.05432891845703 524373.0625 67.13648986816406 94201.8671875 69.06988525390625 194564.71875 70.06520080566406 6484729.0 70.82449340820312 101542.953125 71.04918670654297 404526.375 72.08084106445312 15711188.0 75.55789947509766 109873.2890625 76.21304321289062 91323.390625 80.86268615722656 92132.6875 82.22332000732422 110660.625 84.0808334350586 21940178.0 86.0965347290039 119476.140625 86.19713592529297 92049.5859375 88.07585144042969 116535.640625 94.2927474975586 87625.7890625 95.06046295166016 762930.625 96.97291564941406 89088.015625 97.07613372802734 378668.4375 98.06011199951172 264353.5625 99.80394744873047 93152.6640625 101.10739135742188 480797.21875 101.58173370361328 90563.484375 102.09130859375 108755.21875 103.34642791748047 92395.6640625 109.10134887695312 251795.609375 109.36138153076172 92362.234375 111.09181213378906 181401.84375 112.075927734375 530360.25 112.08712005615234 1923198.0 113.07120513916016 546222.375 114.06629943847656 257485.890625 114.10271453857422 563446.25 115.08675384521484 1163309.625 116.07077026367188 1099768.375 121.62329864501953 98693.203125 122.63253021240234 102081.8515625 124.03425598144531 100949.46875 126.1279067993164 250843.4375 127.11193084716797 405579.8125 129.09628295898438 105118.7890625 129.09695434570312 123821.296875 129.1024169921875 19316798.0 130.08644104003906 3109983.5 130.0976104736328 623788.375 130.62203979492188 91448.140625 137.96591186523438 96731.7265625 138.2581787109375 93826.296875 140.0819854736328 124256.03125 144.13844299316406 1070971.875 147.1129608154297 6204910.5 147.1168975830078 179471.8125 148.77236938476562 96279.0703125 158.09249877929688 1291451.875 170.081298828125 152100.546875 175.11915588378906 1797897.125 180.9447021484375 94950.421875 186.12380981445312 115000.265625 187.10791015625 158054.171875 198.18548583984375 1121961.125 200.4357452392578 104742.8515625 210.18528747558594 283453.34375 212.10296630859375 121677.3515625 220.65428161621094 110084.0078125 226.1803741455078 1014798.25 229.1299591064453 416611.9375 229.1553955078125 106597.1328125 237.1964111328125 859763.75 238.1917266845703 174500.125 241.19122314453125 210114.21875 242.1750946044922 358335.46875 246.18148803710938 433938.84375 255.19842529296875 153649.375 255.20704650878906 5047797.0 255.2200164794922 135460.84375 266.1868896484375 552343.9375 273.2174072265625 952287.4375 283.21307373046875 644298.375 284.1974792480469 175619.71875 290.4110107421875 112894.1484375 301.2236633300781 2158522.75 313.21209716796875 145208.640625 354.2752990722656 337751.5625 355.2593994140625 274156.78125 372.2611083984375 15368200.0 372.2856750488281 9405662.0 372.3079528808594 141192.609375 372.9927978515625 99205.640625 387.00543212890625 94289.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXW PEPMASS=359.253945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O5/c1-5-7-8-9-10-11-14(22)19-15(12(3)6-2)17(23)20-16(13(4)21)18(24)25/h12-13,15-16,21H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,15-,16-/m0/s1 INCHIAUX=YWGCPCNWZXNUHU-XRGAULLZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXW SCANS=854 ADDUCT=[M+H]+ EXACTMASS=358.24677 FORMULA=C18H34N2O5 SPLASH=splash10-0abi-9222000000-7f68eaa33bdb602bc0fd MS2_EXPLAINED_INTENSITY=0.7917 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.834327697753906 15887.4326171875 52.36372375488281 13849.037109375 52.87042999267578 16587.048828125 55.05426025390625 22613.859375 56.04953384399414 523669.875 56.142215728759766 17065.849609375 56.215484619140625 14707.3193359375 56.64504623413086 16853.0703125 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94.06523895263672 59748.6875 95.06039428710938 43166.83203125 97.0760498046875 25905.810546875 98.06005859375 22201.54296875 101.07091522216797 20080.015625 101.26165771484375 14391.5703125 102.05506134033203 129430.4140625 104.05284118652344 67504.9921875 109.10140991210938 91048.5546875 111.09176635742188 72107.546875 112.0758056640625 30066.603515625 112.08705139160156 100219.2109375 113.09040832519531 47803.1640625 114.10260772705078 30094.984375 115.08667755126953 34981.52734375 116.07083129882812 39064.7265625 116.09015655517578 29628.677734375 117.42205810546875 17113.013671875 118.08623504638672 30674.341796875 119.3419189453125 15539.5849609375 120.06563568115234 118767.359375 122.06000518798828 25479.81640625 127.11188507080078 197151.078125 128.11537170410156 22829.16015625 129.10232543945312 62168.70703125 130.0500030517578 70011.171875 130.06863403320312 20463.408203125 130.09754943847656 23812.701171875 130.86553955078125 16234.888671875 131.26336669921875 16553.333984375 132.10202026367188 559492.125 133.0318603515625 68309.40625 139.08665466308594 50755.8984375 141.11244201660156 17497.814453125 144.1382293701172 29390.990234375 145.02484130859375 18601.806640625 145.1415557861328 17618.40234375 150.05845642089844 36539.87109375 154.15899658203125 38245.546875 156.065673828125 22568.017578125 157.069091796875 17932.30859375 157.64988708496094 16307.0361328125 158.0924835205078 33761.17578125 164.3999786376953 18635.85546875 169.133544921875 18556.1796875 169.3668975830078 15957.626953125 173.0922393798828 20689.212890625 175.11875915527344 26201.705078125 176.0741424560547 106893.328125 182.1540985107422 254296.046875 184.1334228515625 48280.4609375 185.09188842773438 21782.75390625 187.08975219726562 17770.5703125 187.1439208984375 41717.82421875 190.0531768798828 38814.61328125 199.42115783691406 18088.39453125 200.15870666503906 23850.255859375 200.1646728515625 739644.5 200.1694793701172 9414.56640625 200.17086791992188 24108.787109375 210.1489715576172 79129.8515625 212.2010498046875 618943.4375 215.1390838623047 102552.2265625 216.11764526367188 28287.3515625 226.18051147460938 21510.021484375 228.15953063964844 843516.8125 233.0955047607422 25958.361328125 233.1497344970703 53026.62109375 240.11602783203125 18401.802734375 240.19598388671875 415415.125 265.191162109375 25425.619140625 267.1900329589844 19897.982421875 270.5645446777344 16301.318359375 284.2167053222656 36133.984375 311.1967468261719 21956.1171875 313.19482421875 78504.9765625 323.2334899902344 26270.671875 341.24371337890625 353932.28125 359.1852722167969 26470.978515625 359.20013427734375 1402606.625 359.2486572265625 843798.0625 360.2498779296875 29862.115234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXX PEPMASS=444.285645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H37N3O4/c1-4-6-7-8-9-14-22(29)28-23(17(3)5-2)24(30)27-21(25(31)32)15-18-16-26-20-13-11-10-12-19(18)20/h10-13,16-17,21,23,26H,4-9,14-15H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t17-,21-,23-/m0/s1 INCHIAUX=YDYSCMSCTCIUAE-HYVJGQCMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXX SCANS=954 ADDUCT=[M+H]+ EXACTMASS=443.27841 FORMULA=C25H37N3O4 SPLASH=splash10-052r-2921000000-cb404ebd0148189a3db7 MS2_EXPLAINED_INTENSITY=0.9638 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.13176727294922 16713.8828125 53.66432189941406 18029.001953125 55.073490142822266 19731.984375 56.049598693847656 18907.14453125 57.069976806640625 443924.875 57.61096954345703 16682.49609375 57.75938415527344 16166.8291015625 59.74938201904297 17166.0546875 63.53590774536133 20022.17578125 67.0542984008789 30610.46484375 69.06996154785156 81052.109375 70.06511688232422 41665.953125 72.08081817626953 30372.208984375 84.08086395263672 91831.890625 86.09473419189453 40046.75390625 86.09651947021484 1821023.875 86.09796142578125 21314.62890625 91.05435943603516 25027.77734375 92.78681182861328 19922.365234375 93.31626892089844 19038.833984375 96.28106689453125 17985.0625 109.10140228271484 40924.4140625 110.07150268554688 244318.140625 110.07373046875 34535.3203125 115.05445861816406 135885.484375 116.0496597290039 22156.859375 116.06363677978516 18081.87109375 117.05744934082031 70892.3203125 117.07003021240234 18789.6640625 118.0653076171875 280251.71875 127.11194610595703 52226.91796875 127.44966888427734 17524.40234375 130.0653533935547 710228.125 131.01808166503906 17068.841796875 132.0810089111328 1206958.125 132.1021728515625 85138.0625 136.075927734375 30889.537109375 140.5293426513672 18704.771484375 142.0653533935547 210094.09375 143.0731964111328 39021.90625 144.0810089111328 245494.796875 144.8638458251953 19854.72265625 146.0602264404297 498477.375 148.20492553710938 24761.357421875 156.07701110839844 116834.8359375 158.0839385986328 33312.84375 159.09185791015625 4495558.0 160.0758514404297 157047.859375 169.07623291015625 239216.0625 170.0602569580078 416939.65625 171.8118896484375 21689.447265625 172.36398315429688 18163.498046875 175.2804718017578 20392.544921875 183.09217834472656 19491.203125 184.1331787109375 32262.400390625 187.0867919921875 717959.0 188.07083129882812 931528.6875 205.09739685058594 556507.75 212.20120239257812 261378.953125 240.196044921875 187506.203125 263.82452392578125 17624.369140625 264.1711730957031 41920.5078125 267.18603515625 59753.74609375 269.9206237792969 18918.16796875 285.196533203125 1756906.875 285.20703125 42714.49609375 292.693359375 21329.078125 295.1806335449219 131104.8125 301.15435791015625 21565.48828125 302.1697998046875 18570.060546875 306.8477478027344 18257.85546875 313.1795654296875 42959.61328125 313.1915283203125 1360511.25 313.2038269042969 29169.439453125 314.19403076171875 22362.015625 318.1818542480469 50445.1796875 321.24334716796875 20046.61328125 387.3915100097656 21083.291015625 444.28314208984375 52946.52734375 445.2452392578125 39429.15234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXY PEPMASS=421.269559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H36N2O5/c1-4-6-7-8-9-10-20(27)25-21(16(3)5-2)22(28)24-19(23(29)30)15-17-11-13-18(26)14-12-17/h11-14,16,19,21,26H,4-10,15H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t16-,19-,21-/m0/s1 INCHIAUX=BPBHHMCZYZPEST-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWXY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWXY SCANS=856 ADDUCT=[M+H]+ EXACTMASS=420.26242 FORMULA=C23H36N2O5 SPLASH=splash10-000i-4920000000-aa0de210a8beb68ae51c MS2_EXPLAINED_INTENSITY=0.8696 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.302921295166016 31185.482421875 55.42253112792969 26059.716796875 56.054141998291016 26572.533203125 57.06992721557617 536819.0 58.47775650024414 32188.376953125 59.751285552978516 24273.986328125 63.363895416259766 26285.123046875 63.469085693359375 26736.7421875 67.05430603027344 34556.15625 69.0699234008789 140243.375 71.39903259277344 26786.9921875 74.48307037353516 29189.482421875 79.02384948730469 24860.021484375 79.54133605957031 28020.6796875 79.87346649169922 28420.455078125 81.53340148925781 26876.306640625 82.14431762695312 26121.478515625 83.0604019165039 82213.28125 84.04441833496094 365144.96875 84.08079528808594 1441622.125 84.08245849609375 55592.1796875 85.04764556884766 25414.939453125 85.08416748046875 389599.0625 86.0964584350586 3583735.5 91.0514907836914 44072.0859375 91.05428314208984 1197499.5 91.50975036621094 30441.31640625 102.05500793457031 214370.296875 103.05438995361328 64486.62890625 107.04947662353516 38967.5625 109.1010971069336 51510.19140625 110.07136535644531 294725.78125 111.07477569580078 135168.9375 111.09176635742188 37541.09765625 118.06526184082031 91183.3203125 119.04926300048828 787058.0 120.08090209960938 2213653.25 121.08426666259766 558331.375 123.044189453125 100450.390625 126.40727996826172 31640.9921875 127.1119155883789 72250.921875 129.10238647460938 1244507.75 129.65623474121094 26737.859375 129.95321655273438 31842.3125 130.04995727539062 119605.4296875 130.08633422851562 86891.21875 130.0994415283203 55436.5234375 130.10568237304688 459636.90625 130.5748748779297 27690.89453125 131.0898895263672 50639.8515625 132.1019744873047 297181.5 136.07579040527344 7106316.0 136.0816650390625 45318.125 136.082275390625 33115.96875 144.13841247558594 69888.1328125 147.0442352294922 41212.734375 147.07650756835938 139154.3125 147.11288452148438 278148.84375 148.06048583984375 115259.984375 148.0797576904297 43150.18359375 148.11614990234375 79901.9296875 155.2045135498047 31030.0234375 156.07669067382812 58538.14453125 157.6593017578125 30540.93359375 158.89581298828125 26876.693359375 163.00906372070312 28502.58984375 165.05484008789062 135505.0625 166.08642578125 46887.7421875 181.45741271972656 33705.69140625 182.08126831054688 303805.59375 192.0755615234375 33646.65625 201.7055206298828 26156.783203125 212.20108032226562 690977.4375 224.21498107910156 26011.41796875 237.17901611328125 31372.708984375 238.0707244873047 37916.0 240.19598388671875 454593.625 246.18545532226562 164829.859375 247.1885528564453 67948.9453125 255.20681762695312 151141.140625 256.1546325683594 60970.58984375 256.21051025390625 185583.921875 262.1803283691406 1397300.75 265.1470031738281 30885.537109375 274.18023681640625 107499.28125 276.9652099609375 28457.4375 290.1752014160156 665936.25 295.16510009765625 39122.62109375 390.2472229003906 31082.83984375 391.8544921875 30984.80078125 402.53021240234375 29945.98046875 421.28924560546875 468505.625 442.2871398925781 30393.76171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWXZ PEPMASS=357.274802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N3O6/c1-2-3-4-5-6-10-16(23)21-14(9-7-8-13-20)18(26)22-15(19(27)28)11-12-17(24)25/h14-15H,2-13,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=DXFANXKDDFFLOS-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY0 SCANS=723 ADDUCT=[M+H]+ EXACTMASS=401.25259 FORMULA=C19H35N3O6 SPLASH=splash10-0ugi-9820300000-5a896deb64ee0b248df8 MS2_EXPLAINED_INTENSITY=0.788 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.944068908691406 53357.60546875 54.184600830078125 59868.17578125 56.04952621459961 619715.75 57.0699348449707 1710449.25 57.143394470214844 59432.0078125 58.07332229614258 82576.6953125 58.6902961730957 59723.09765625 60.055694580078125 573806.4375 65.69134521484375 62748.47265625 67.05427551269531 195277.015625 69.06986236572266 88365.828125 70.06517028808594 4816045.0 71.04920196533203 421955.5 71.06849670410156 103943.28125 72.0808334350586 750282.9375 73.08419036865234 74094.609375 74.06007385253906 2044579.375 83.06037902832031 583290.5 84.04275512695312 124253.453125 84.04442596435547 3371993.25 84.080810546875 9234831.0 85.02837371826172 135870.8125 85.04784393310547 83123.8046875 85.07614135742188 93454.578125 85.07776641845703 62320.6796875 85.08421325683594 532342.6875 86.59461212158203 62701.45703125 88.07568359375 139314.796875 91.06273651123047 53602.3359375 95.0604476928711 616459.75 95.53118896484375 51083.5703125 97.07610321044922 308545.5625 98.06006622314453 67151.7578125 100.05065155029297 114173.765625 101.07105255126953 223802.421875 101.10735321044922 170480.03125 102.0550308227539 1672455.75 104.24066925048828 66877.0 107.16563415527344 65700.3984375 109.1012954711914 140865.828125 110.07923126220703 57649.52734375 111.0916976928711 130306.046875 112.07584381103516 126481.0546875 112.0870590209961 1370045.5 112.31255340576172 52375.02734375 113.07101440429688 276678.53125 114.10271453857422 395665.40625 115.08674621582031 946192.125 116.07072448730469 786864.25 120.06566619873047 77566.6015625 123.56105041503906 51725.703125 124.7881851196289 57477.80078125 126.07250213623047 55082.32421875 126.12791442871094 89317.3828125 127.11186218261719 388628.9375 128.6927032470703 53872.9375 129.06607055664062 72344.203125 129.10238647460938 7643325.0 130.04998779296875 962105.875 130.0863800048828 725351.5 130.0975341796875 399388.78125 130.10574340820312 438619.46875 131.05331420898438 125393.6953125 137.52621459960938 52107.78125 139.89144897460938 51658.6484375 140.08192443847656 60093.08203125 144.0771484375 72445.34375 144.13841247558594 1145007.875 147.0765380859375 1026419.125 147.11289978027344 1154973.625 148.06057739257812 167736.546875 148.08001708984375 121209.859375 148.1163330078125 124340.953125 158.0925750732422 1039598.0625 175.1190948486328 1455636.625 176.1219482421875 67759.640625 184.133544921875 68334.203125 198.0874786376953 68669.953125 200.1646728515625 125631.5703125 210.14907836914062 123229.796875 210.18540954589844 81144.484375 219.03244018554688 63447.62890625 225.8895721435547 62532.81640625 227.17581176757812 223636.890625 228.15985107421875 252654.578125 235.26467895507812 52867.33203125 235.97218322753906 60783.28515625 237.19656372070312 349279.40625 238.19174194335938 124392.4375 238.19924926757812 84366.7734375 240.6944580078125 55445.70703125 241.12979125976562 61676.0546875 241.19122314453125 119521.7265625 242.17539978027344 314752.8125 255.17047119140625 498807.5 255.20689392089844 1913384.0 256.1547546386719 194975.296875 256.1741943359375 133149.890625 256.21075439453125 279559.9375 258.1561279296875 170743.484375 259.1405029296875 84952.3671875 266.18658447265625 219912.203125 276.15570068359375 195056.859375 283.2129211425781 486238.0 284.19659423828125 271885.375 301.2237854003906 1509855.625 303.23028564453125 78447.625 340.2718200683594 70809.9375 356.25665283203125 59219.79296875 367.2342834472656 79471.3515625 384.24822998046875 130542.015625 384.2624206542969 307598.71875 402.2720031738281 10630762.0 402.29864501953125 384170.5625 402.3166198730469 238974.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY1 PEPMASS=401.275769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H36N4O5/c1-2-3-4-5-6-10-17(25)22-14(9-7-8-13-20)18(26)23-15(19(27)28)11-12-16(21)24/h14-15H,2-13,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=IRHPWRBVQMDOKQ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY1 SCANS=666 ADDUCT=[M+H]+ EXACTMASS=400.26857 FORMULA=C19H36N4O5 SPLASH=splash10-003r-8920200000-ffb408915e7da6f55bae MS2_EXPLAINED_INTENSITY=0.8779 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.28476333618164 94553.9921875 52.80684280395508 110877.0390625 56.049537658691406 799093.5625 57.06993103027344 2373424.75 62.75189971923828 101376.6875 67.05422973632812 555405.8125 69.06993103027344 436836.4375 70.06510925292969 242562.03125 71.84066772460938 100538.7421875 76.33162689208984 103719.9765625 77.07630920410156 100729.7109375 82.78355407714844 99729.4453125 83.0604248046875 4527668.0 83.34017944335938 96311.6328125 83.52686309814453 97773.671875 84.04442596435547 10592672.0 84.08080291748047 31759658.0 85.02848815917969 306286.0625 85.06488800048828 165060.3125 88.07572174072266 360709.34375 94.065185546875 195857.953125 95.46146392822266 112575.3515625 97.30657196044922 112111.1015625 101.07105255126953 1564319.875 101.1074447631836 859347.4375 102.05512237548828 666300.6875 102.09148406982422 214068.171875 105.7354507446289 100890.015625 109.10128021240234 156835.03125 110.07122802734375 100490.53125 111.09182739257812 374377.0625 112.07579040527344 719185.0625 115.84229278564453 101703.7421875 117.54180908203125 108608.375 119.06612396240234 95457.84375 119.13872528076172 117989.6875 127.11188507080078 187300.09375 129.06602478027344 605974.125 129.1023712158203 24945376.0 130.05001831054688 4335911.0 130.08639526367188 2868790.0 139.52890014648438 107272.4609375 144.13841247558594 6054279.0 147.07655334472656 6370329.5 147.08045959472656 228681.984375 147.10906982421875 227923.71875 147.11293029785156 6382305.5 147.11688232421875 150340.578125 195.1129913330078 209894.390625 210.1492462158203 302603.625 210.18539428710938 139683.5625 222.12351989746094 115127.21875 227.1757354736328 392369.34375 237.1961669921875 923980.4375 239.15069580078125 210055.984375 240.13433837890625 222069.0 242.46029663085938 104860.609375 255.1705322265625 3757099.5 255.19822692871094 239007.203125 255.20692443847656 5642146.5 257.16094970703125 180895.8125 258.14508056640625 310092.0 262.62322998046875 104132.4921875 273.2174987792969 251386.953125 275.1714172363281 327139.9375 313.6666259765625 120340.6328125 318.5814208984375 105473.5390625 332.1962890625 98771.34375 349.65435791015625 116969.4765625 365.2925109863281 102496.109375 366.2398376464844 121160.09375 383.26568603515625 397543.75 383.30181884765625 230385.625 384.2492370605469 610396.1875 401.276123046875 9847657.0 401.3122863769531 4358152.5 408.4930419921875 108345.234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY2 PEPMASS=401.312134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H40N4O4/c1-2-3-4-5-6-13-18(25)23-16(11-7-9-14-21)19(26)24-17(20(27)28)12-8-10-15-22/h16-17H,2-15,21-22H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VJENZSQQXYJPOJ-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY2 SCANS=673 ADDUCT=[M+H]+ EXACTMASS=400.30496 FORMULA=C20H40N4O4 SPLASH=splash10-001i-8920200000-bf9181c13e890cccaeb0 MS2_EXPLAINED_INTENSITY=0.8744 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.88627243041992 105078.3515625 54.02899932861328 96951.8359375 55.56830596923828 119703.65625 56.049522399902344 800915.125 57.0699462890625 2905599.5 61.61568832397461 116336.5859375 67.05431365966797 582823.5625 67.28736114501953 99158.265625 69.06996154785156 511387.28125 70.0652084350586 252027.109375 72.86790466308594 98897.5078125 74.06002807617188 118818.1328125 78.8426742553711 107320.53125 79.83338928222656 108032.078125 82.05950164794922 121097.3671875 83.06040954589844 5356058.5 83.9039306640625 116362.15625 84.0444107055664 12544306.0 84.08079528808594 37618244.0 84.08402252197266 186244.171875 84.10044860839844 141231.703125 85.02845001220703 273304.375 85.06477355957031 180034.15625 88.07574462890625 264588.75 101.0710220336914 1975668.375 101.10740661621094 942130.25 102.05513000488281 557660.4375 102.09146118164062 267921.1875 107.23614501953125 115452.59375 109.10136413574219 244136.78125 111.0917739868164 667033.3125 112.07585906982422 715759.4375 113.90684509277344 109913.984375 114.68018341064453 127662.6875 126.12786865234375 222212.390625 128.0818634033203 302573.78125 128.60328674316406 108066.1640625 129.0659942626953 515975.34375 129.1023712158203 26811978.0 129.10791015625 143837.171875 129.10848999023438 129409.3671875 130.0500030517578 5801144.0 130.08636474609375 3383604.5 138.31582641601562 115246.078125 138.74234008789062 128647.8828125 144.13839721679688 6919714.5 147.07652282714844 7848251.0 147.08045959472656 191200.515625 147.10906982421875 179630.546875 147.11293029785156 6513679.5 151.63829040527344 113721.6015625 159.74142456054688 106287.5234375 166.56187438964844 127005.9453125 173.5381622314453 124051.9765625 175.07933044433594 110052.1640625 179.5990753173828 115313.875 187.1785888671875 116302.3359375 188.14637756347656 103048.9765625 205.09727478027344 138610.15625 210.14898681640625 197515.40625 210.1853485107422 329319.0 213.12306213378906 107705.8203125 227.17550659179688 746203.1875 237.19642639160156 1021023.0625 239.1506805419922 336093.9375 240.13436889648438 404708.96875 255.17054748535156 4012424.5 255.20693969726562 7090235.5 255.21580505371094 153849.1875 257.1609191894531 318912.21875 258.1451416015625 367214.5 273.2174377441406 204482.671875 275.17169189453125 264349.4375 354.6083679199219 122526.8359375 365.2549133300781 116558.859375 366.2371826171875 120009.140625 375.4629821777344 104440.78125 377.4953308105469 103256.7109375 383.265869140625 405732.28125 383.3018493652344 237895.84375 384.249755859375 689407.5 384.62939453125 121803.9609375 401.276123046875 11044938.0 401.31219482421875 4487502.0 406.3017578125 103779.28125 409.64337158203125 109895.609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY3 PEPMASS=404.257826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H37N3O4S/c1-3-4-5-6-7-11-17(23)21-15(10-8-9-13-20)18(24)22-16(19(25)26)12-14-27-2/h15-16H,3-14,20H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=HLEHVEJLJHZNBG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY3 SCANS=1102 ADDUCT=[M+H]+ EXACTMASS=403.25048 FORMULA=C19H37N3O4S SPLASH=splash10-0059-9830100000-131e316496b9cb43aeaa MS2_EXPLAINED_INTENSITY=0.8882 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.893306732177734 18153.00390625 55.054290771484375 49625.93359375 55.20264434814453 17707.1953125 56.049556732177734 251300.75 57.069950103759766 642137.875 57.70629119873047 18576.580078125 57.80803298950195 17699.755859375 59.64145278930664 21332.87890625 60.05569839477539 24233.41015625 60.990684509277344 17536.65234375 61.010738372802734 48483.84375 61.087852478027344 15697.224609375 61.92545700073242 18543.302734375 62.67839813232422 15805.8603515625 64.83090209960938 16797.01171875 66.88823699951172 22351.587890625 67.05429077148438 120536.03125 68.04954528808594 22711.603515625 69.06993103027344 163435.984375 70.065185546875 456488.71875 70.45325469970703 14807.4443359375 71.0491943359375 27636.46484375 72.08085632324219 35443.17578125 74.06011199951172 18611.310546875 75.08038330078125 18211.94140625 76.02159881591797 114139.171875 78.77781677246094 18574.951171875 80.6426773071289 16583.75 83.06044006347656 108810.1171875 84.04444885253906 172190.703125 84.07182312011719 17293.17578125 84.07708740234375 15663.7080078125 84.08079528808594 8438388.0 84.083984375 34396.4765625 84.08529663085938 26761.4453125 84.1010971069336 19792.919921875 85.06476593017578 48163.91015625 85.08418273925781 44293.75390625 86.09654235839844 17425.56640625 87.02621459960938 20290.591796875 94.06517791748047 33724.5625 95.06047821044922 49129.60546875 97.07599639892578 30499.9921875 101.10740661621094 193777.828125 102.0550537109375 30821.24609375 102.09146881103516 21968.05859375 104.05294799804688 154826.90625 109.10136413574219 39082.91796875 111.09183502197266 132333.34375 112.07581329345703 143899.359375 112.0870590209961 126926.3671875 113.07093811035156 17725.744140625 114.10263061523438 21791.435546875 115.08661651611328 73787.328125 116.07079315185547 50694.44921875 117.49703216552734 16150.3603515625 118.06533813476562 30504.29296875 120.08089447021484 29910.1015625 126.12791442871094 64459.46875 127.11198425292969 36297.1875 129.06576538085938 15519.6708984375 129.09584045410156 24310.625 129.1023712158203 8457388.0 129.1078643798828 33433.0390625 129.10845947265625 37581.94921875 129.11070251464844 24138.828125 130.04995727539062 37623.31640625 130.08633422851562 46696.2578125 130.0975341796875 32244.83203125 130.10577392578125 26723.857421875 133.0319366455078 64083.9375 135.420166015625 16917.71875 139.89332580566406 17182.587890625 144.13853454589844 168648.59375 147.11294555664062 25716.123046875 150.05848693847656 122995.25 154.048095703125 16510.037109375 158.0924835205078 86438.953125 167.08151245117188 18973.509765625 167.1177215576172 19284.224609375 175.11912536621094 84953.296875 183.26478576660156 18974.61328125 188.72389221191406 16054.849609375 193.31797790527344 16570.095703125 199.14434814453125 91551.109375 210.18553161621094 96349.453125 215.12188720703125 19253.12109375 222.81446838378906 16282.3349609375 227.1763458251953 26978.521484375 237.19639587402344 477130.4375 255.17079162597656 127181.96875 255.20703125 2499020.5 256.1911315917969 21441.548828125 260.1429443359375 19795.447265625 261.0908508300781 15362.7958984375 261.1024169921875 17556.1171875 261.1269836425781 24723.93359375 266.1869201660156 33017.4375 273.2176208496094 177718.90625 278.1534729003906 120930.8359375 282.6416015625 15580.1328125 283.2132873535156 60803.15625 297.3351135253906 19883.810546875 297.98828125 17257.642578125 301.22357177734375 96722.25 302.6903381347656 16453.74609375 310.2492370605469 35377.93359375 348.1954345703125 68310.9609375 362.57525634765625 18691.814453125 368.23687744140625 47282.2265625 386.2473449707031 164645.59375 387.23114013671875 50244.6015625 404.2328796386719 989218.8125 404.25811767578125 1337067.75 404.27557373046875 88208.6875 404.3202209472656 24422.107421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY4 PEPMASS=420.28556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H37N3O4/c1-2-3-4-5-9-15-21(27)25-19(14-10-11-16-24)22(28)26-20(23(29)30)17-18-12-7-6-8-13-18/h6-8,12-13,19-20H,2-5,9-11,14-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=YQGFSMWBUARPLF-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY4 SCANS=756 ADDUCT=[M+H]+ EXACTMASS=419.27841 FORMULA=C23H37N3O4 SPLASH=splash10-00ai-5910100000-2dd1a1efe79096b300b5 MS2_EXPLAINED_INTENSITY=0.8926 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.965572357177734 66703.2265625 51.90495300292969 70400.6015625 52.26490020751953 61196.11328125 54.353702545166016 86431.78125 55.0455207824707 66181.3125 56.0495491027832 297925.375 57.0699348449707 1316994.375 57.45702362060547 66571.75 58.536598205566406 70187.078125 60.02630615234375 68544.5078125 60.044429779052734 155568.625 63.48141860961914 65602.7890625 64.46150970458984 74098.390625 64.67875671386719 73217.0390625 65.51284790039062 76424.5859375 67.05426788330078 192862.71875 69.0699462890625 261821.828125 80.5287857055664 68850.921875 83.0603256225586 131801.65625 84.04430389404297 110783.59375 84.0807876586914 19379108.0 84.08413696289062 87684.0859375 85.06477355957031 102430.828125 91.05437469482422 72730.6484375 93.06986236572266 192546.375 95.25355529785156 72955.5703125 101.10735321044922 375589.96875 103.05431365966797 573444.875 109.10128784179688 93165.46875 110.0714340209961 476225.0625 111.07456970214844 105426.1484375 111.09178924560547 265690.65625 112.07581329345703 393457.59375 118.06525421142578 253781.890625 120.08089447021484 13656537.0 120.08663177490234 98508.1953125 126.12753295898438 75321.9921875 127.11197662353516 127537.71875 129.10235595703125 15995203.0 130.0500030517578 94911.7890625 130.08636474609375 2043117.875 139.34963989257812 68494.0390625 144.13824462890625 189428.015625 147.10906982421875 122686.7109375 147.11289978027344 3692312.0 149.48739624023438 97331.4375 166.08641052246094 141049.203125 172.88905334472656 76488.4921875 201.2654266357422 69531.3359375 201.70054626464844 69034.390625 207.11231994628906 107169.671875 210.185302734375 157726.171875 231.14920043945312 118724.1796875 237.1962127685547 556128.625 237.6734619140625 67887.734375 241.92457580566406 73043.515625 246.1852569580078 575397.5625 255.2069091796875 4117614.75 259.42742919921875 74696.6015625 273.2176208496094 376591.09375 274.1806945800781 487785.96875 294.18157958984375 357343.375 394.6083679199219 77507.7734375 402.27496337890625 190516.5 403.2596130371094 134234.515625 416.7700500488281 74448.1953125 420.2858581542969 6013050.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY5 PEPMASS=374.264877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY5 SCANS=686 ADDUCT=[M+H]+ EXACTMASS=373.25767 FORMULA=C18H35N3O5 SPLASH=splash10-05cr-9723000000-491c1a0e6ae054287a83 MS2_EXPLAINED_INTENSITY=0.8876 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.64712905883789 31067.16015625 55.054344177246094 42523.86328125 56.04955291748047 508693.875 57.0335807800293 52818.2265625 57.069950103759766 1523527.375 58.065181732177734 116276.0546875 60.055694580078125 69584.8671875 61.010711669921875 97265.0625 67.05431365966797 198341.5625 67.61676025390625 39669.3984375 69.06999206542969 106959.40625 70.02883911132812 108804.7734375 70.065185546875 294215.84375 71.06855773925781 58192.125 72.08085632324219 145320.625 73.08414459228516 48278.32421875 74.02362823486328 52164.1171875 74.06008911132812 3334984.5 75.04401397705078 40323.96484375 80.71673583984375 36850.71875 82.06517028808594 47134.8984375 83.06044006347656 140988.671875 84.04324340820312 20462.71484375 84.04443359375 837215.8125 84.07757568359375 39388.265625 84.08080291748047 11343127.0 85.06482696533203 88081.2421875 85.08428192138672 62660.359375 87.05532836914062 534732.0625 88.03936004638672 166551.09375 98.39307403564453 40499.78125 100.23661041259766 36476.9765625 101.07106018066406 68101.6171875 101.10745239257812 334830.875 102.05506134033203 84490.4296875 103.15679168701172 37134.890625 109.10134887695312 217145.109375 111.09182739257812 149377.0625 111.17160034179688 35261.87109375 112.07575225830078 229446.078125 112.08689880371094 57978.87109375 112.11201477050781 57693.19921875 120.06573486328125 127561.4375 121.08436584472656 43599.171875 126.12789916992188 102393.71875 127.11190795898438 330801.71875 129.1023712158203 9724046.0 129.3315887451172 37773.734375 130.05003356933594 376187.34375 130.08639526367188 1200450.125 130.1628875732422 42691.33203125 133.06094360351562 225025.921875 141.9663848876953 39196.078125 144.1383819580078 369163.71875 145.1417694091797 41118.0546875 147.07655334472656 422717.6875 147.11294555664062 1859709.0 151.24229431152344 35055.76953125 155.1177978515625 78118.6484375 156.10206604003906 57591.7734375 163.52418518066406 38685.24609375 168.05337524414062 37835.921875 182.1540985107422 109396.2890625 184.1333465576172 92633.828125 185.12869262695312 39750.28125 195.11268615722656 41843.7421875 200.16490173339844 219837.0 210.1490478515625 109487.140625 210.1853485107422 141128.6875 213.12364196777344 83429.171875 213.15972900390625 72414.3828125 227.1751251220703 71729.734375 228.15953063964844 432375.8125 230.1502685546875 172810.78125 237.19644165039062 541623.1875 241.15505981445312 222651.625 242.13893127441406 37678.16015625 248.1609344482422 149476.46875 255.1705322265625 186863.0 255.2069549560547 2876777.0 262.3465270996094 34799.56640625 273.21759033203125 196170.453125 312.22784423828125 45413.15625 330.5721435546875 38267.6484375 338.244140625 186015.40625 339.228271484375 66821.4609375 356.2181396484375 106836.1171875 356.25469970703125 2008292.375 373.8626403808594 40356.2109375 374.2050476074219 59811.88671875 374.2293395996094 51425.875 374.26531982421875 4450269.0 374.2909240722656 94011.1171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY6 PEPMASS=436.280426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H37N3O5/c1-2-3-4-5-6-10-21(28)25-19(9-7-8-15-24)22(29)26-20(23(30)31)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16,24H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=XXJBTCCXNGBONU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY6 SCANS=682 ADDUCT=[M+H]+ EXACTMASS=435.27332 FORMULA=C23H37N3O5 SPLASH=splash10-003i-5910100000-5ecc25435cb2674cc5ae MS2_EXPLAINED_INTENSITY=0.8838 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.002559661865234 54256.5234375 55.711692810058594 45924.046875 55.89326095581055 46584.69140625 56.04955291748047 151382.25 57.06995391845703 741910.875 60.301021575927734 45396.12890625 61.19431686401367 46736.3359375 61.686100006103516 52884.28125 65.25274658203125 47404.18359375 67.05430603027344 136016.96875 69.0699234008789 104200.640625 70.06524658203125 118802.234375 74.3015365600586 46203.75 78.55028533935547 48963.06640625 78.80857849121094 65806.3359375 83.06036376953125 73298.3125 83.30386352539062 46410.19140625 84.04441833496094 488040.875 84.08079528808594 13944583.0 84.08372497558594 69209.578125 84.47024536132812 48919.9375 91.05427551269531 1741159.375 91.89991760253906 55308.95703125 98.09642791748047 105249.65625 101.10733795166016 291124.3125 103.18805694580078 46347.546875 107.0492935180664 184137.203125 109.1014175415039 103233.1484375 111.09171295166016 122009.6875 112.07575988769531 248940.90625 118.06526947021484 94455.0625 119.04925537109375 1456182.625 126.12789154052734 100251.875 127.11198425292969 61502.46875 129.10235595703125 11809418.0 130.0498504638672 256250.84375 130.08639526367188 2211991.75 136.0758056640625 10839873.0 140.45761108398438 53066.03125 144.13833618164062 167683.390625 147.0765838623047 497355.375 147.11293029785156 3594178.25 147.1168975830078 83728.28125 165.0546875 67658.3125 182.08116149902344 93828.40625 210.1853485107422 93091.40625 224.42161560058594 45949.84375 237.1961669921875 446745.6875 252.69085693359375 46476.8828125 255.17066955566406 101282.5234375 255.20693969726562 3146552.75 262.18048095703125 747736.5625 273.2174987792969 368945.3125 290.1752014160156 340870.5625 310.1764221191406 324794.03125 319.5477600097656 53729.3984375 330.2392578125 318458.09375 334.33966064453125 49873.4375 334.4867248535156 53096.5 359.5607604980469 42344.62890625 365.3721923828125 43935.578125 371.922607421875 46086.91796875 400.25897216796875 55126.65234375 413.38140869140625 43748.8828125 414.06805419921875 55247.2265625 418.27001953125 284515.4375 419.2530517578125 62183.69140625 436.2807922363281 6098052.5 447.6247863769531 47902.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY7 PEPMASS=439.259064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H34N2O4/c1-2-3-4-5-12-17-24(29)27-22(18-20-13-8-6-9-14-20)25(30)28-23(26(31)32)19-21-15-10-7-11-16-21/h6-11,13-16,22-23H,2-5,12,17-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WHQPYFYUMUPGQL-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY7 SCANS=989 ADDUCT=[M+H]+ EXACTMASS=438.25186 FORMULA=C26H34N2O4 SPLASH=splash10-00di-1910100000-4293310425a214117906 MS2_EXPLAINED_INTENSITY=0.7053 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.639225006103516 22809.025390625 56.04969787597656 20805.32421875 57.069969177246094 437858.0 58.07329559326172 29728.2265625 58.4433708190918 24422.888671875 59.04924392700195 29459.9296875 60.05572509765625 103330.1015625 67.0543212890625 36161.5078125 68.04955291748047 33232.234375 70.06520080566406 954728.625 70.51154327392578 20186.185546875 71.04918670654297 51884.3984375 71.06856536865234 230146.328125 72.08088684082031 143877.046875 73.08415985107422 27115.099609375 77.03861999511719 30050.466796875 81.0447769165039 24703.578125 83.06050872802734 129411.5625 84.06392669677734 21807.533203125 84.40442657470703 20459.169921875 91.0542984008789 107028.75 93.04478454589844 80106.453125 93.06993103027344 135791.625 93.84751892089844 20944.494140625 94.04811096191406 27986.5078125 95.0492172241211 22525.748046875 95.06048583984375 152283.4375 96.06375885009766 56533.79296875 97.07610321044922 87071.2265625 101.33577728271484 22922.537109375 103.05438232421875 358420.78125 107.04927062988281 35369.375 109.10125732421875 34358.50390625 110.06889343261719 38668.83984375 110.07142639160156 1661062.25 111.06845092773438 99858.8984375 111.07477569580078 479525.09375 112.08709716796875 270788.5 113.09034729003906 63585.81640625 114.10269927978516 72405.203125 115.0847396850586 20794.1484375 115.08679962158203 198921.515625 116.07074737548828 159529.890625 116.09001159667969 51749.37109375 117.07411193847656 68743.6953125 119.04934692382812 40503.44140625 120.0809097290039 9561811.0 127.11199188232422 39576.9921875 128.7379913330078 23835.515625 130.09765625 120146.9765625 131.10105895996094 27473.615234375 132.76373291015625 21397.529296875 136.0758819580078 359709.0 144.13853454589844 36380.68359375 150.0585479736328 28077.458984375 156.07696533203125 294999.78125 157.08026123046875 91020.0390625 158.09255981445312 200304.046875 159.08966064453125 23619.462890625 159.0958251953125 87727.3359375 166.08644104003906 780921.125 166.4799041748047 22035.37890625 175.11912536621094 230146.140625 176.12245178222656 82816.34375 217.10873413085938 29621.822265625 223.18017578125 27150.814453125 242.17535400390625 37317.015625 242.19488525390625 24333.556640625 243.17892456054688 44031.36328125 246.18548583984375 1032964.1875 262.1805114746094 57577.52734375 265.1748352050781 41226.23046875 267.4666442871094 22756.162109375 273.7574768066406 22038.1640625 274.18048095703125 716546.5 283.21319580078125 91415.375 284.21697998046875 122799.0390625 285.2005310058594 41070.19921875 290.1752014160156 40227.171875 301.2236633300781 253838.859375 302.20953369140625 28723.15625 302.2273864746094 504123.90625 309.73663330078125 23288.7421875 313.1553039550781 53202.3515625 346.4389953613281 18735.2109375 400.0889587402344 23465.7890625 408.6580810546875 22746.064453125 421.275390625 27774.779296875 422.260009765625 94392.3984375 439.2862243652344 2593799.5 448.6160583496094 20949.029296875 462.7397155761719 23712.35546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY8 PEPMASS=391.259218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H34N2O4/c1-4-5-6-7-11-14-19(25)23-18(15-17-12-9-8-10-13-17)21(26)24-20(16(2)3)22(27)28/h8-10,12-13,16,18,20H,4-7,11,14-15H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,20-/m0/s1 INCHIAUX=ZPQVWNYJHBIBBS-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWY8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWY8 SCANS=942 ADDUCT=[M+H]+ EXACTMASS=390.25186 FORMULA=C22H34N2O4 SPLASH=splash10-00di-4920000000-b1317fad174c96ee1d16 MS2_EXPLAINED_INTENSITY=0.9438 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.63660430908203 19367.634765625 52.21343994140625 20609.369140625 53.59149169921875 21166.130859375 55.054298400878906 241186.078125 56.049564361572266 103177.1796875 57.06995391845703 523309.15625 61.010772705078125 77372.90625 67.05435180664062 45562.0078125 70.02877807617188 43831.36328125 70.06523132324219 46127.2109375 71.08561706542969 22727.7421875 72.0808334350586 4049043.75 78.60945892333984 18824.048828125 79.054443359375 23634.697265625 83.32161712646484 22447.9765625 84.08075714111328 26015.216796875 84.83853149414062 18528.576171875 85.51725769042969 22757.228515625 86.09651184082031 206798.125 87.02651977539062 23768.54296875 87.05537414550781 96983.5546875 88.03937530517578 246801.359375 91.05438995361328 44379.26953125 92.39037322998047 20572.791015625 93.06990814208984 103540.21875 96.45877838134766 20702.4453125 100.41404724121094 20720.2421875 103.05437469482422 397416.5 103.70059967041016 20631.0078125 104.05291748046875 110320.4609375 107.04925537109375 25992.32421875 107.45748138427734 20680.3828125 109.10131072998047 21241.189453125 113.48957061767578 18423.31640625 115.6783218383789 25051.1640625 118.06523895263672 38658.40625 118.08643341064453 302333.5 119.17540740966797 19442.57421875 120.07559967041016 31750.1640625 120.07611846923828 35977.85546875 120.08089447021484 9028541.0 120.08592224121094 40008.65234375 120.08644104003906 27515.669921875 127.11186218261719 114818.1640625 130.06517028808594 26679.369140625 131.63111877441406 23846.80078125 133.03204345703125 67821.0390625 136.0758514404297 63689.953125 149.0233917236328 123489.0703125 150.0585174560547 179596.828125 152.05404663085938 24275.947265625 159.0916290283203 29788.40625 160.96839904785156 18342.380859375 166.08639526367188 514647.75 168.09664916992188 20388.24609375 198.1854248046875 846581.1875 212.20127868652344 55444.32421875 222.09181213378906 26104.74609375 226.180419921875 747105.25 240.19598388671875 26349.52734375 242.13943481445312 31989.15234375 242.15855407714844 38928.2109375 246.18551635742188 1232150.25 252.70098876953125 23147.19140625 265.155029296875 59049.234375 272.69970703125 20843.029296875 274.18048095703125 867833.625 285.1971435546875 25892.95703125 320.0010681152344 19897.44140625 391.2234191894531 61169.109375 396.6091003417969 20180.29296875 396.76873779296875 19778.23828125 413.9230041503906 21112.232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWY9 PEPMASS=332.144958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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TITLE=GNPS2LIB0000000EWYA PEPMASS=334.142928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Asp-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O6/c1-2-4-10(20)18-9(7-11(21)22)12(23)19-8(13(24)25)5-3-6-17-14(15)16/h8-9H,2-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)(H4,15,16,17)/t8-,9-/m0/s1 INCHIAUX=SJUYBGUCYNYTJS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYC SCANS=705 ADDUCT=[M+H]+ EXACTMASS=359.18048 FORMULA=C14H25N5O6 SPLASH=splash10-03k9-9625000000-31e951248923199f7ceb MS2_EXPLAINED_INTENSITY=0.7063 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.51500701904297 6689.2939453125 53.334529876708984 9062.193359375 53.4859619140625 7304.4208984375 55.02918243408203 19722.20703125 55.999595642089844 7309.07080078125 58.406192779541016 8722.7880859375 58.427371978759766 7181.1435546875 60.0556755065918 179221.046875 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225.41525268554688 7840.09912109375 227.150390625 199100.34375 228.1343994140625 35466.0625 228.15357971191406 19320.55859375 230.11346435546875 9714.7451171875 231.09771728515625 28592.310546875 232.06346130371094 10061.822265625 245.16085815429688 267144.40625 246.1644287109375 61752.66796875 247.16616821289062 26748.462890625 255.10865783691406 13177.7451171875 256.09283447265625 21132.64453125 273.1195983886719 36869.5625 301.13922119140625 13397.658203125 311.1960144042969 9995.6962890625 318.1660461425781 8001.78955078125 325.1507568359375 12068.521484375 342.1773376464844 28205.755859375 343.16131591796875 12651.4501953125 343.18133544921875 42770.03515625 360.1878662109375 1812122.125 360.20733642578125 279054.75 360.2510070800781 176700.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYD PEPMASS=341.145142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asp-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c1-2-3-11(19)17-9(5-12(20)21)13(22)18-10(14(23)24)4-8-6-15-7-16-8/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=UZQBXPLULQUEFY-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYD SCANS=736 ADDUCT=[M+H]+ EXACTMASS=340.13828 FORMULA=C14H20N4O6 SPLASH=splash10-03di-2911000000-19b7eb6ad793225a48a0 MS2_EXPLAINED_INTENSITY=0.8453 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.9213752746582 5808.17529296875 56.04951095581055 13763.9560546875 57.22638702392578 6142.4052734375 60.49055099487305 5560.3349609375 63.03764724731445 5706.0185546875 64.4725570678711 5686.189453125 68.04949188232422 19615.54296875 69.04470825195312 6052.82568359375 69.38375854492188 5931.029296875 70.02877807617188 38771.46484375 70.06515502929688 34601.8828125 71.04918670654297 30466.3046875 72.0809097290039 7063.169921875 74.05996704101562 11783.669921875 81.04466247558594 25714.34375 82.0526123046875 24144.03515625 83.06036376953125 223890.5 83.06198120117188 8164.2568359375 84.06367492675781 16265.7138671875 84.6418228149414 6601.6455078125 86.09645080566406 32850.234375 87.05523681640625 64809.99609375 87.09978485107422 12571.4873046875 88.03748321533203 12934.333984375 88.0392837524414 381465.59375 88.05859375 20894.1171875 93.0428237915039 9210.1328125 93.04472351074219 177418.78125 93.04627227783203 4662.87451171875 93.1767578125 5503.20361328125 94.048095703125 21563.220703125 95.06037902832031 184594.140625 96.06377410888672 16097.3017578125 108.0555419921875 6705.4921875 110.06629180908203 10994.3046875 110.07124328613281 2869707.5 110.07764434814453 6129.07275390625 111.055419921875 18695.484375 111.06837463378906 48997.3359375 111.07469177246094 305537.71875 112.07786560058594 10123.3037109375 122.07135009765625 9357.6171875 125.07124328613281 5660.45166015625 128.32208251953125 7168.7431640625 136.0504608154297 26627.96484375 136.08685302734375 33522.53515625 156.07325744628906 8905.2861328125 156.0767364501953 982941.25 157.07376098632812 18040.029296875 157.08009338378906 105739.3125 158.08084106445312 30641.49609375 162.06646728515625 12374.3193359375 165.0770263671875 21984.884765625 165.61392211914062 6232.69140625 166.0614013671875 12212.5341796875 172.05056762695312 7648.6416015625 176.50006103515625 5746.29541015625 180.07691955566406 9877.400390625 180.11314392089844 394402.0625 181.10987854003906 5917.15380859375 181.1115264892578 6386.1416015625 181.1164093017578 44005.34375 186.0760498046875 11467.3076171875 186.0955810546875 6554.86181640625 190.06109619140625 44436.828125 191.0642547607422 12299.6064453125 198.20428466796875 6025.3388671875 207.0876922607422 35479.8515625 208.09115600585938 11954.501953125 208.10145568847656 13594.02734375 208.10348510742188 6722.20361328125 208.10806274414062 504476.8125 209.10525512695312 11047.1337890625 209.11117553710938 84359.2109375 210.1145477294922 10241.7822265625 225.0983428955078 18166.349609375 226.118896484375 17793.642578125 235.08274841308594 7132.2958984375 236.06639099121094 30364.611328125 236.0861358642578 6460.27001953125 253.09317016601562 74462.40625 254.0968475341797 13493.55859375 268.0437927246094 6507.78759765625 271.103759765625 89849.703125 271.1235046386719 7809.72900390625 271.5576477050781 6120.25439453125 277.1295166015625 12209.7138671875 279.1449890136719 7318.69580078125 279.53033447265625 6825.302734375 323.13507080078125 146818.5 323.1548156738281 25410.42578125 324.138916015625 58814.61328125 341.13238525390625 10122.8017578125 341.14581298828125 356927.125 341.1651916503906 81155.6015625 341.208251953125 23902.642578125 342.2138366699219 14433.603515625 349.1434326171875 6017.09326171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYE PEPMASS=332.181335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O6/c1-2-5-11(18)16-10(8-12(19)20)13(21)17-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=UWAPKKIYDKLNFH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYE SCANS=700 ADDUCT=[M+H]+ EXACTMASS=331.17434 FORMULA=C14H25N3O6 SPLASH=splash10-001i-9812000000-6540b2fac53d51e77bdb MS2_EXPLAINED_INTENSITY=0.789 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.03845977783203 14381.9912109375 51.85213088989258 11428.025390625 53.009639739990234 12070.8857421875 55.0340461730957 11041.353515625 55.05427932739258 20018.015625 56.049537658691406 75401.1875 56.35529327392578 12461.8232421875 59.12705993652344 13421.6259765625 59.694400787353516 13438.5263671875 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H25N5O4S/c1-2-4-10(19)17-9(7-23)11(20)18-8(12(21)22)5-3-6-16-13(14)15/h8-9,23H,2-7H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t8-,9-/m0/s1 INCHIAUX=ZQGWIMWBTNPTMA-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYF SCANS=798 ADDUCT=[M+H]+ EXACTMASS=347.16273 FORMULA=C13H25N5O4S SPLASH=splash10-003r-9800000000-99746aa6f5b243659973 MS2_EXPLAINED_INTENSITY=0.9293 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.05306625366211 10410.517578125 55.74969482421875 10677.083984375 56.049522399902344 107994.96875 57.62497329711914 9564.3583984375 58.63276672363281 10686.046875 58.99504089355469 13890.921875 60.05561065673828 28880.92578125 60.10030746459961 9766.9912109375 60.86135482788086 9824.4169921875 60.973670959472656 10644.3583984375 61.010719299316406 33947.125 65.19376373291016 9512.8017578125 67.0542221069336 9696.154296875 69.06993103027344 55835.4375 70.06515502929688 389587.15625 71.04914855957031 124491.3125 72.08081817626953 36282.49609375 76.02156066894531 102216.0234375 83.06038665771484 240230.015625 84.04438018798828 955103.75 84.08075714111328 2984149.25 84.08372497558594 14097.4130859375 85.02842712402344 22055.310546875 85.08412170410156 43782.87109375 85.18839263916016 10613.51953125 87.02623748779297 13651.517578125 88.07569885253906 589632.1875 94.3409194946289 10177.322265625 95.06041717529297 58454.7109375 97.07581329345703 12420.08203125 101.07096099853516 76776.1484375 101.10733795166016 68224.7109375 102.05499267578125 33874.0 104.0528793334961 112309.9140625 111.09170532226562 33639.30078125 111.6861801147461 9674.6162109375 112.07575988769531 78409.5625 112.08700561523438 70295.0234375 114.10271453857422 13019.7734375 115.08656311035156 46461.0859375 116.0706787109375 41112.4453125 126.09142303466797 12762.9326171875 129.06591796875 22768.130859375 129.102294921875 2864941.75 130.04994201660156 125530.8671875 130.086181640625 19164.66015625 130.0975341796875 17919.416015625 130.10562133789062 25431.36328125 131.1092071533203 11038.578125 133.03187561035156 35385.5078125 146.06341552734375 14915.158203125 150.05844116210938 88965.0078125 154.08624267578125 17738.123046875 154.12278747558594 35778.5625 158.0924072265625 49419.3984375 167.08163452148438 36880.19921875 171.1128692626953 130231.3828125 174.05825805664062 17464.740234375 175.11912536621094 54633.4609375 181.13356018066406 171701.671875 182.12869262695312 11833.271484375 199.10780334472656 378388.3125 199.13809204101562 18772.8359375 199.1441650390625 722091.75 199.15025329589844 18426.72265625 210.12396240234375 26526.552734375 213.0870361328125 14195.4365234375 216.29745483398438 8947.5830078125 217.15481567382812 55223.69140625 225.1053009033203 13643.7060546875 225.3079071044922 10600.0830078125 227.15052795410156 31836.056640625 236.18418884277344 10799.8212890625 245.16075134277344 61832.05078125 261.0901794433594 17374.595703125 261.1017150878906 20791.84375 278.1541748046875 16342.107421875 307.7394104003906 10626.935546875 330.18426513671875 22599.154296875 348.170166015625 390264.1875 348.19476318359375 200283.640625 348.2140197753906 35763.24609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYG PEPMASS=329.127502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Cys-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4S/c1-2-3-11(18)16-10(6-22)12(19)17-9(13(20)21)4-8-5-14-7-15-8/h5,7,9-10,22H,2-4,6H2,1H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=PRCZSVOUFLOPKP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYG SCANS=716 ADDUCT=[M+H]+ EXACTMASS=328.12053 FORMULA=C13H20N4O4S SPLASH=splash10-08fr-3911000000-42a719a450eddd4e2838 MS2_EXPLAINED_INTENSITY=0.8676 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.328739166259766 3228.322265625 51.908660888671875 3528.91650390625 56.049495697021484 8491.2119140625 58.27952575683594 2981.35986328125 58.99504089355469 23180.81640625 60.06085205078125 3275.132568359375 60.81279373168945 4074.156005859375 61.6674919128418 3115.010009765625 68.04949951171875 4403.55615234375 68.91250610351562 3526.630615234375 69.06993865966797 4957.32470703125 70.06513214111328 36233.91796875 71.04914093017578 38565.6953125 71.06045532226562 3238.438232421875 71.06855773925781 11277.3173828125 74.06006622314453 14638.154296875 75.06346893310547 3797.54736328125 76.02155303955078 225138.046875 78.43733978271484 2918.713623046875 81.04474639892578 8520.1005859375 82.05256652832031 12410.9345703125 83.06038665771484 104908.765625 84.0444107055664 23929.521484375 84.0807876586914 76139.0390625 85.0841293334961 3336.1435546875 86.00592803955078 4759.63671875 86.09640502929688 20097.2421875 88.07563781738281 17924.8046875 88.38201904296875 3656.129638671875 93.04475402832031 85578.3671875 95.06039428710938 75175.9921875 98.09640502929688 5408.50634765625 98.98416900634766 3670.372314453125 102.05496978759766 6090.71728515625 107.510498046875 2989.103759765625 110.06678771972656 3635.218505859375 110.07130432128906 1225548.25 110.07573699951172 3865.373779296875 110.07632446289062 3708.21240234375 110.07855224609375 3204.55712890625 111.05535888671875 6337.70654296875 111.06840515136719 6068.6162109375 111.07476806640625 29558.4140625 112.07189178466797 3145.47021484375 112.07582092285156 3309.272705078125 112.0779800415039 7104.5380859375 112.08699035644531 12445.453125 113.09037780761719 5067.72314453125 115.08665466308594 4704.1396484375 115.1783447265625 3070.93115234375 116.09001922607422 3957.626708984375 124.83364868164062 3233.298828125 125.01705169677734 7434.80859375 127.03251647949219 5901.78466796875 129.1023406982422 41776.7578125 130.08628845214844 3734.481689453125 135.0791778564453 4167.677734375 138.0664520263672 3677.77783203125 138.6385498046875 3013.0390625 139.0504608154297 3306.064453125 140.07052612304688 3320.298583984375 146.06338500976562 17048.44921875 147.11273193359375 5742.30810546875 156.07679748535156 585596.5 157.08023071289062 14839.0244140625 157.45089721679688 3367.167236328125 158.08090209960938 7009.68505859375 166.06121826171875 6529.83935546875 168.05899047851562 23388.9453125 174.0584716796875 6953.296875 180.1131591796875 121114.0390625 181.11688232421875 4246.5380859375 182.12042236328125 3391.274658203125 193.455078125 3106.757080078125 196.05401611328125 11381.0107421875 199.14422607421875 9998.28515625 207.08782958984375 5402.27880859375 208.10813903808594 157023.609375 208.11456298828125 6212.296875 210.11477661132812 4385.44189453125 210.12384033203125 4807.05859375 211.12705993652344 5643.21240234375 213.0805206298828 15354.9833984375 224.04904174804688 5839.96875 226.11862182617188 6887.482421875 233.13967895507812 5214.75146484375 241.07534790039062 24622.3828125 259.0860595703125 58716.23046875 259.0942077636719 3261.918212890625 281.79150390625 3122.686279296875 283.1222229003906 4220.4541015625 291.4380798339844 3573.208251953125 311.1173400878906 32938.47265625 311.16143798828125 4517.7236328125 324.1445007324219 3351.828369140625 329.1279296875 246031.484375 329.1414794921875 5735.09375 329.1470947265625 7416.107421875 329.1726379394531 17268.541015625 329.2018127441406 58117.83203125 330.2388610839844 9660.3154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYH PEPMASS=346.160858 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H23N3O7/c1-2-3-11(19)16-8(5-7-12(20)21)13(22)17-9(14(23)24)4-6-10(15)18/h8-9H,2-7H2,1H3,(H2,15,18)(H,16,19)(H,17,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1 INCHIAUX=ROOLNQKCGXZBCI-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYH SCANS=652 ADDUCT=[M+H]+ EXACTMASS=345.1536 FORMULA=C14H23N3O7 SPLASH=splash10-0032-7913000000-50bf0142052d1f5b9915 MS2_EXPLAINED_INTENSITY=0.7815 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.263004302978516 33753.44140625 56.049522399902344 244317.28125 57.53489685058594 30435.634765625 59.39704513549805 33516.63671875 60.055660247802734 179945.09375 65.3301773071289 32079.240234375 69.06995391845703 64240.53125 70.06517028808594 1633167.5 71.04920959472656 338930.6875 71.44497680664062 29212.099609375 72.08079528808594 245681.71875 72.4040298461914 34392.4921875 73.94998931884766 32299.80078125 74.06005096435547 804028.5 77.06791687011719 30147.177734375 83.06037902832031 271529.875 84.04273223876953 67423.25 84.04440307617188 2219802.25 84.0807876586914 5327557.0 84.08407592773438 35333.46875 85.0477523803711 121195.109375 85.08275604248047 32100.982421875 85.08413696289062 202663.71875 87.5406723022461 37450.578125 87.91032409667969 31909.33984375 88.0739974975586 42754.6875 88.07572174072266 818143.4375 89.07914733886719 79633.3046875 95.06038665771484 211693.796875 97.0760726928711 123782.96875 101.07097625732422 94584.1796875 101.10738372802734 83857.828125 102.05502319335938 1114875.375 112.07575225830078 121184.7109375 112.08702850341797 401731.75 113.07093811035156 58693.390625 114.10266876220703 127994.046875 115.08662414550781 364648.875 116.06424713134766 32024.818359375 116.07069396972656 309072.21875 117.119873046875 31268.927734375 117.9760513305664 28643.705078125 118.1780014038086 31005.5078125 120.06563568115234 121365.046875 126.0915298461914 72474.53125 127.91631317138672 29984.984375 129.1023406982422 5565319.5 130.04998779296875 513840.5625 130.0863800048828 440888.9375 130.09756469726562 164849.9375 130.10562133789062 256886.046875 131.05325317382812 73204.59375 140.0818634033203 39645.6875 144.10203552246094 41501.10546875 147.07647705078125 803139.4375 147.1129150390625 890068.75 148.06053161621094 137301.46875 148.0799102783203 107372.859375 148.11634826660156 69927.328125 153.10202026367188 33747.546875 154.08639526367188 38389.05859375 154.1227264404297 115864.8828125 158.09251403808594 379377.0625 165.94068908691406 35687.68359375 169.70188903808594 33052.0703125 171.11288452148438 155562.765625 172.09690856933594 273561.1875 175.11898803710938 640180.5 181.13363647460938 437284.53125 185.12860107421875 106719.9140625 186.10772705078125 32423.029296875 186.11236572265625 152505.046875 195.11306762695312 44648.328125 199.1078338623047 501253.46875 199.14422607421875 1814424.25 200.09197998046875 268381.65625 200.10516357421875 39143.58984375 200.11131286621094 86743.015625 200.1475372314453 123615.328125 210.12396240234375 262799.21875 217.15457153320312 61270.359375 227.150390625 311141.8125 228.13453674316406 109895.2421875 239.77928161621094 36198.62109375 240.13461303710938 45597.453125 245.16091918945312 1117623.0 258.14508056640625 63695.83984375 259.0926208496094 40701.58984375 259.14031982421875 49263.9296875 276.1559143066406 92659.375 284.1720275878906 83508.171875 284.20855712890625 86652.3125 287.1601867675781 37892.140625 290.3771057128906 32448.021484375 302.182373046875 49746.61328125 311.17120361328125 52764.44921875 328.186767578125 139449.71875 328.1984558105469 173443.125 329.1701965332031 41355.83203125 329.1812438964844 39434.9375 334.29107666015625 29829.125 346.1788024902344 39669.7421875 346.1971130371094 1322219.25 346.208984375 4725311.0 346.2361755371094 118833.9296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYI PEPMASS=346.197357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Glu-Lys (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H27N3O6/c1-2-5-12(19)17-10(7-8-13(20)21)14(22)18-11(15(23)24)6-3-4-9-16/h10-11H,2-9,16H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=UHTRGOLDWWHTCT-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYI SCANS=1028 ADDUCT=[M+H]+ EXACTMASS=345.18999 FORMULA=C15H27N3O6 SPLASH=splash10-0032-8914000000-3782dca17cc2bb070d70 MS2_EXPLAINED_INTENSITY=0.7162 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.630035400390625 3692.905029296875 51.816497802734375 3599.092041015625 55.05428695678711 4547.03857421875 56.04953384399414 54311.2421875 56.96479415893555 10378.4140625 58.06522750854492 7075.41162109375 59.728843688964844 4017.997314453125 60.05569076538086 64792.88671875 67.05430603027344 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ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Gln-Gln (known isomers: 0; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)17-10(5-9-6-14-7-15-9)12(19)16-8(2)13(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=AQCOYYWPWUTWJX-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYK SCANS=1013 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-03di-1920000000-6fbc12f00f3000559d7d MS2_EXPLAINED_INTENSITY=0.9008 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.84904479980469 2652.662841796875 55.04227828979492 2854.635498046875 56.51483154296875 2904.475341796875 58.502349853515625 3107.51708984375 66.93386840820312 3282.474365234375 70.06513214111328 2997.85205078125 71.0491714477539 11844.8994140625 78.96818542480469 2733.124755859375 82.0525894165039 3917.4052734375 83.06038665771484 42605.64453125 83.29498291015625 2727.349609375 93.04475402832031 36632.60546875 93.14740753173828 2683.4775390625 95.0604248046875 30972.763671875 110.07134246826172 565499.625 114.09134674072266 3322.1162109375 120.08089447021484 13475.9345703125 120.08326721191406 2844.40283203125 121.10128021240234 3487.846923828125 122.41968536376953 2897.520751953125 135.59207153320312 2875.0712890625 136.08726501464844 6803.806640625 156.0768280029297 200252.3125 156.08108520507812 4135.23583984375 162.98538208007812 2984.1591796875 164.082275390625 3405.569091796875 166.39894104003906 2719.01806640625 180.11325073242188 70278.8046875 181.10816955566406 5184.44287109375 184.7886505126953 2833.687255859375 192.07688903808594 3101.767822265625 208.10813903808594 79714.859375 209.10350036621094 7828.85693359375 210.82801818847656 2941.175537109375 227.1142578125 13610.185546875 279.1451416015625 14474.26171875 297.1558532714844 80640.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYL PEPMASS=313.150428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-3-11(19)16-9(4-8-5-14-7-15-8)12(20)17-10(6-18)13(21)22/h5,7,9-10,18H,2-4,6H2,1H3,(H,14,15)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=KPEDIVALFDNZDZ-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYL SCANS=680 ADDUCT=[M+H]+ EXACTMASS=312.14337 FORMULA=C13H20N4O5 SPLASH=splash10-03di-2911000000-3672213a8e6ebb426d27 MS2_EXPLAINED_INTENSITY=0.9038 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 8900.767578125 56.19114303588867 7272.95703125 56.68552017211914 6030.1357421875 60.0444450378418 299922.5625 60.48790740966797 6688.83056640625 68.04949188232422 10781.771484375 70.06515502929688 42585.625 71.04916381835938 66589.7109375 72.26325225830078 6658.2939453125 72.7100830078125 6372.41943359375 74.55465698242188 7854.8515625 76.78284454345703 8562.68359375 78.95262908935547 6407.88623046875 81.04479217529297 25190.53125 82.05258178710938 20327.26171875 83.06037902832031 192810.453125 84.04436492919922 27289.544921875 84.08082580566406 32456.41796875 86.09640502929688 24183.447265625 87.89456176757812 7958.11474609375 88.07579803466797 7770.658203125 93.04473114013672 141133.703125 95.06041717529297 179528.0 96.0808334350586 7304.8583984375 99.05536651611328 16303.541015625 99.1543960571289 6390.43798828125 108.05564880371094 15838.5390625 108.55738067626953 7165.38232421875 109.06352233886719 6478.51611328125 110.066162109375 8170.888671875 110.0713119506836 2537859.75 110.07626342773438 10755.69140625 111.05532836914062 25721.662109375 112.07576751708984 11394.6455078125 122.0714340209961 35988.6875 124.08704376220703 13260.8583984375 127.08673858642578 10859.0048828125 129.10235595703125 8465.455078125 130.08641052246094 15599.548828125 134.07135009765625 19846.939453125 136.08694458007812 13210.421875 136.3676300048828 7710.1123046875 138.06629943847656 11312.0576171875 140.07057189941406 14195.091796875 146.07150268554688 11761.080078125 148.55003356933594 6442.154296875 151.0978240966797 8441.42578125 152.08192443847656 28541.5078125 156.07681274414062 1133674.125 158.08111572265625 18942.169921875 162.06625366210938 20166.32421875 162.98509216308594 7717.9228515625 163.09805297851562 17547.828125 164.11839294433594 10381.369140625 166.0612030029297 16551.5390625 167.09268188476562 20694.880859375 168.10214233398438 10148.669921875 179.0928497314453 60029.3671875 180.1080780029297 15078.1572265625 180.1132049560547 353023.9375 183.90785217285156 6622.958984375 196.07191467285156 7773.0986328125 197.10330200195312 21929.818359375 198.0762176513672 12319.7939453125 205.4219512939453 7932.90771484375 207.08775329589844 37667.58984375 208.0716552734375 11154.013671875 208.10813903808594 336522.0 221.5885772705078 8429.7607421875 225.09829711914062 108067.4921875 226.11883544921875 18355.873046875 226.91845703125 8007.658203125 233.1397247314453 7544.748046875 243.1088409423828 71887.25 244.56907653808594 6221.96728515625 246.1114044189453 6534.25634765625 249.13473510742188 15138.3232421875 265.1298828125 31839.763671875 267.1456298828125 10645.05078125 277.12957763671875 52731.39453125 279.666748046875 6688.38037109375 295.1402587890625 213113.171875 313.1507873535156 496709.6875 313.16290283203125 11325.923828125 314.2078552246094 8196.17578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYM PEPMASS=314.207184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H27N3O4/c1-2-6-13(19)17-11(7-3-4-9-16)14(20)18-10-5-8-12(18)15(21)22/h11-12H,2-10,16H2,1H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=GCUCOPLXSIZGOI-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYM SCANS=660 ADDUCT=[M+H]+ EXACTMASS=313.20016 FORMULA=C15H27N3O4 SPLASH=splash10-00di-9702000000-eac09be4bdbd1342162d MS2_EXPLAINED_INTENSITY=0.7988 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.049625396728516 3837.395751953125 53.70595169067383 3588.19482421875 55.32352828979492 3983.162841796875 56.04945755004883 8013.396484375 60.04444885253906 45829.36328125 61.262630462646484 3558.926025390625 61.6308479309082 3859.497314453125 62.0059700012207 3779.81689453125 65.57857513427734 4308.8818359375 66.8307876586914 3544.478759765625 68.04959106445312 8251.74609375 70.02877807617188 36502.90234375 70.06106567382812 3926.619384765625 70.0618896484375 4408.73193359375 70.06219482421875 5127.28125 70.06510162353516 2689872.5 70.06778717041016 15039.4765625 70.0699462890625 5135.90234375 70.08070373535156 4553.5048828125 71.04916381835938 111124.2265625 71.06856536865234 6997.0107421875 73.59038543701172 3679.35205078125 78.17926025390625 4073.50048828125 82.0286636352539 3863.478271484375 82.06514739990234 5783.0927734375 83.06039428710938 33837.2109375 84.04440307617188 56149.76953125 84.06375122070312 7430.83154296875 84.08078002929688 219967.65625 84.082275390625 3319.58056640625 85.0284194946289 7894.6884765625 87.05525970458984 19014.021484375 88.03925323486328 16411.69921875 88.07573699951172 6833.8408203125 89.73193359375 4450.953125 93.04470825195312 11935.767578125 94.04800415039062 8946.724609375 95.06034851074219 17219.017578125 95.2412109375 4544.60693359375 95.81949615478516 3870.72607421875 96.0637435913086 11509.5361328125 98.09642028808594 7869.14208984375 101.07088470458984 13379.62109375 101.1073989868164 32516.84375 101.7932357788086 4017.35400390625 102.0549087524414 5344.69677734375 110.05992126464844 5093.205078125 110.06761932373047 4982.3857421875 110.07134246826172 251880.046875 110.09651184082031 5071.94287109375 111.068359375 24969.677734375 111.07470703125 147810.546875 111.07726287841797 3251.995849609375 111.0917739868164 5919.0693359375 112.07569885253906 5283.78466796875 112.08708190917969 5449.37841796875 115.05028533935547 6248.96826171875 115.0866470336914 7222.5732421875 117.14704132080078 3467.893798828125 120.54729461669922 3671.692138671875 123.83283233642578 3549.6533203125 125.07093811035156 7235.015625 129.1023712158203 44274.1640625 130.04989624023438 18829.787109375 130.086181640625 13852.0458984375 132.92330932617188 3776.445068359375 136.03927612304688 22901.056640625 139.04991149902344 6069.92822265625 139.0867156982422 5242.06640625 140.0707244873047 20668.537109375 140.1070556640625 828404.625 147.076416015625 4229.00830078125 147.1128387451172 14060.6240234375 148.20437622070312 3625.73583984375 148.79208374023438 3726.4375 152.13389587402344 4666.0009765625 153.0658721923828 13487.7314453125 154.1226043701172 6015.677734375 156.0767822265625 82399.6796875 157.0738525390625 8457.19921875 157.08016967773438 70695.265625 164.10122680664062 4757.64306640625 168.08688354492188 4176.5126953125 168.10194396972656 903309.625 173.09217834472656 12429.8193359375 180.11325073242188 19014.548828125 181.1165313720703 24945.919921875 185.0920867919922 17026.44140625 185.1285400390625 10571.6845703125 204.85623168945312 4072.75537109375 208.1080780029297 13035.8974609375 209.11134338378906 34715.671875 216.19033813476562 3862.61083984375 217.15457153320312 5650.24072265625 221.7445831298828 4424.2734375 223.10794067382812 9637.6708984375 226.08218383789062 7274.97509765625 226.10186767578125 8087.02099609375 226.11856079101562 9405.802734375 226.1551055908203 10862.509765625 227.06634521484375 4515.49951171875 244.09283447265625 11948.103515625 244.12937927246094 17793.37890625 244.16574096679688 25173.591796875 251.1026153564453 10813.859375 263.0705261230469 3621.415771484375 263.8163757324219 3781.82177734375 266.1326599121094 4299.72216796875 268.1656494140625 5376.1376953125 269.1134338378906 41132.7578125 286.1737060546875 3577.489990234375 296.1439208984375 33903.75390625 296.1969909667969 12341.9296875 297.10833740234375 10446.54296875 314.154541015625 58367.1328125 314.171630859375 45430.640625 314.1827697753906 15154.4697265625 314.2075500488281 826445.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYN PEPMASS=304.186676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-2-5-11(18)15-9(6-3-4-7-14)12(19)16-10(8-17)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=OZYOGXGTUZAGMB-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYN SCANS=650 ADDUCT=[M+H]+ EXACTMASS=303.17942 FORMULA=C13H25N3O5 SPLASH=splash10-003r-8911000000-3554ddb6c9f05d52f0eb MS2_EXPLAINED_INTENSITY=0.9037 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.75924301147461 5854.1767578125 52.974220275878906 5718.86572265625 54.1928825378418 5376.380859375 55.08369445800781 6117.6767578125 56.049530029296875 51145.17578125 58.06509017944336 8087.83837890625 60.0444450378418 520436.40625 61.66724395751953 6242.54638671875 64.95989990234375 5568.16357421875 67.05427551269531 17058.99609375 69.06995391845703 23309.646484375 70.0287857055664 30465.521484375 70.065185546875 55266.453125 70.68596649169922 5854.59619140625 71.04916381835938 118201.0703125 71.06219482421875 7891.11279296875 71.06851196289062 15895.7470703125 72.08080291748047 6793.13623046875 74.02368927001953 25371.263671875 74.06005859375 114544.625 74.46016693115234 5162.056640625 77.56031036376953 5646.46337890625 80.12507629394531 6582.58740234375 82.06513214111328 8751.203125 83.06036376953125 23923.865234375 84.04193115234375 7059.9794921875 84.04439544677734 307260.1875 84.04608917236328 8628.412109375 84.0609130859375 6255.095703125 84.07748413085938 5548.89453125 84.077880859375 6888.9267578125 84.08076477050781 1995280.5 84.08404541015625 9156.8466796875 85.03965759277344 11543.7080078125 85.0647964477539 16045.7939453125 86.76318359375 5727.7421875 87.05531311035156 176497.140625 87.05686950683594 4492.083984375 88.03925323486328 14606.4638671875 88.07572937011719 44048.92578125 89.05966186523438 7126.72216796875 89.54227447509766 5476.44873046875 95.06031799316406 6436.50830078125 98.09648132324219 7216.5400390625 101.07101440429688 35600.56640625 101.10737609863281 47732.0703125 102.05494689941406 24625.75 105.06562042236328 6214.72216796875 106.04988098144531 12795.1630859375 111.09169006347656 19576.36328125 112.07573699951172 68704.4296875 112.08705139160156 10176.1591796875 115.05023193359375 9678.4169921875 116.03419494628906 7379.79541015625 120.06551361083984 16729.546875 125.07096099853516 6417.646484375 125.55419158935547 6206.8935546875 127.0865478515625 7396.04638671875 128.07061767578125 11306.9091796875 129.06597900390625 9754.2373046875 129.10232543945312 1501442.875 130.0499725341797 217860.5 130.0863494873047 319669.46875 130.0892333984375 4909.27490234375 133.0608673095703 92219.1484375 136.03933715820312 17960.232421875 139.086669921875 7820.8359375 140.07066345214844 42851.47265625 144.10194396972656 16292.234375 147.07647705078125 244064.234375 147.11288452148438 301868.625 153.06582641601562 7247.0 153.10240173339844 9886.5888671875 154.05006408691406 10186.267578125 154.08619689941406 8357.0087890625 154.1226348876953 33626.90234375 157.06060791015625 8244.3330078125 157.09725952148438 29663.2109375 158.08119201660156 59140.015625 171.0764923095703 17007.00390625 171.1130828857422 28375.94140625 172.09674072265625 25476.154296875 178.2685089111328 5532.80859375 181.133544921875 92940.7421875 182.04441833496094 8297.37109375 185.09213256835938 83529.6015625 197.09194946289062 7640.32470703125 198.08750915527344 6681.47119140625 198.12355041503906 11364.2958984375 199.07118225097656 20312.421875 199.10784912109375 84023.3984375 199.14418029785156 389625.875 203.40733337402344 8584.974609375 216.0977783203125 20240.71875 216.13446044921875 24788.7421875 217.0819854736328 18301.77734375 217.15481567382812 46288.1015625 234.14483642578125 39947.36328125 234.15150451660156 6900.44384765625 239.56507873535156 5910.4052734375 241.11831665039062 6663.12841796875 258.1061706542969 6588.4765625 268.1654968261719 37527.0859375 269.113525390625 42323.21875 279.39031982421875 5984.54345703125 286.1398010253906 70677.734375 286.1761169433594 81948.8046875 287.1241149902344 7559.32861328125 287.1602478027344 10697.0009765625 292.7463073730469 5658.2275390625 304.140380859375 29001.97265625 304.1868591308594 618719.1875 325.0641784667969 5785.44677734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYO PEPMASS=342.213379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Pro-Arg (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H27N5O4/c1-2-5-12(21)20-9-4-7-11(20)13(22)19-10(14(23)24)6-3-8-18-15(16)17/h10-11H,2-9H2,1H3,(H,19,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VADSIWOXYZXOLM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYO SCANS=757 ADDUCT=[M+H]+ EXACTMASS=341.2063 FORMULA=C15H27N5O4 SPLASH=splash10-00dl-9606000000-20b4ff24abb593da20cf MS2_EXPLAINED_INTENSITY=0.6582 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.85806655883789 6254.3369140625 56.02285385131836 6061.0537109375 56.72963333129883 6704.34326171875 60.05564880371094 63144.19921875 61.17106246948242 6846.39794921875 68.04954528808594 9689.7060546875 69.7086181640625 6260.1767578125 70.02885437011719 7300.74609375 70.06282806396484 11922.1435546875 70.06511688232422 2411756.0 70.0677490234375 7281.60888671875 70.08045196533203 6851.44970703125 71.04911804199219 69579.3125 72.08077239990234 29291.615234375 77.11367797851562 7073.02880859375 83.060302734375 22833.900390625 84.06364440917969 8371.7919921875 84.48906707763672 6590.17431640625 87.05518341064453 10253.5771484375 88.039306640625 46187.83203125 89.04266357421875 8344.89453125 93.04473114013672 14527.75 94.04801177978516 10858.673828125 95.06035614013672 24340.693359375 96.06377410888672 9741.740234375 97.07600402832031 7363.12744140625 97.17626953125 7156.18701171875 98.06017303466797 9230.8212890625 100.07569122314453 9586.0048828125 107.88597106933594 6519.916015625 110.07131958007812 373913.34375 111.06840515136719 38800.03125 111.07466888427734 188547.171875 112.08688354492188 58486.51171875 113.07118225097656 7733.89794921875 114.10254669189453 34537.6640625 115.0865707397461 15320.6689453125 116.0706787109375 52575.53515625 130.0975341796875 32967.0859375 137.33627319335938 7233.93212890625 140.08189392089844 17117.365234375 140.10702514648438 406714.4375 141.29139709472656 6553.04345703125 156.0767364501953 95845.8671875 157.07388305664062 7579.6982421875 157.0802001953125 62457.76171875 157.10829162597656 8404.564453125 158.09237670898438 86109.703125 158.09620666503906 6660.2578125 167.11790466308594 9529.783203125 168.1018829345703 197236.4375 175.11895751953125 271167.0 179.3952178955078 6925.55419921875 180.1130828857422 26462.986328125 181.11648559570312 39977.7890625 194.8411865234375 5829.962890625 199.79351806640625 7494.80859375 208.10801696777344 18070.9453125 209.11148071289062 42204.77734375 254.0967254638672 9926.6484375 255.1092071533203 8921.94921875 255.14529418945312 17507.2109375 271.1033020019531 9630.662109375 274.47161865234375 6524.96044921875 322.61700439453125 6905.2705078125 324.138671875 16045.6435546875 324.20233154296875 8494.2724609375 325.18719482421875 31355.89453125 342.14898681640625 57212.0859375 342.1660461425781 7423.6259765625 342.1788330078125 40358.19921875 342.1839599609375 6313.291015625 342.21356201171875 1862615.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYP PEPMASS=431.239869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Trp-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H30N6O4/c1-2-6-18(28)26-17(11-13-12-25-15-8-4-3-7-14(13)15)19(29)27-16(20(30)31)9-5-10-24-21(22)23/h3-4,7-8,12,16-17,25H,2,5-6,9-11H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H4,22,23,24)/t16-,17-/m0/s1 INCHIAUX=PXHMXQKFDVNXIY-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYP SCANS=688 ADDUCT=[M+H]+ EXACTMASS=430.23285 FORMULA=C21H30N6O4 SPLASH=splash10-001i-4920500000-a82234e9066c6aa602f5 MS2_EXPLAINED_INTENSITY=0.7207 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434799194336 4675.1015625 56.1341552734375 3620.32763671875 57.112953186035156 3640.17236328125 60.05567169189453 58120.1796875 70.06514739990234 420489.09375 71.04917907714844 36733.91015625 72.05553436279297 4010.3212890625 72.08079528808594 44188.015625 74.80390167236328 3831.022705078125 81.45149230957031 3350.044189453125 81.7405776977539 4431.66650390625 84.08070373535156 18441.375 85.0761489868164 6631.02734375 85.71778106689453 3439.24951171875 86.09648132324219 9073.6689453125 87.05528259277344 12170.1650390625 87.09979248046875 4762.51416015625 88.07567596435547 46799.23828125 95.06038665771484 42294.59765625 97.07606506347656 26781.974609375 98.06011962890625 14566.357421875 99.06847381591797 3870.22509765625 100.05047607421875 5504.29345703125 102.1277847290039 12907.4267578125 112.08699798583984 123071.8203125 112.08899688720703 2458.736572265625 113.07102966308594 6480.6796875 114.10269927978516 28240.646484375 115.0543441772461 7962.60498046875 115.086669921875 76457.3984375 116.07066345214844 72564.0859375 117.05738067626953 4975.59619140625 118.06527709960938 21531.177734375 119.99515533447266 3706.160400390625 124.45674133300781 3991.780517578125 127.08670806884766 4564.42822265625 130.06520080566406 78178.328125 130.09762573242188 37866.57421875 132.08087158203125 146752.4375 140.08218383789062 4775.50048828125 142.06515502929688 29067.208984375 142.96624755859375 4681.91552734375 143.07337951660156 4181.82568359375 144.080810546875 13908.9072265625 146.06007385253906 49487.59765625 157.10842895507812 7438.724609375 158.092529296875 73274.296875 159.09170532226562 508331.03125 159.0961456298828 8118.0322265625 160.05108642578125 3722.0 160.07568359375 17806.259765625 167.11802673339844 6472.31494140625 169.07589721679688 13425.6806640625 170.06005859375 39820.78125 175.11448669433594 2917.8408203125 175.11895751953125 148140.265625 182.12875366210938 4130.080078125 185.0924072265625 5422.728515625 185.1285400390625 13665.9765625 186.11257934570312 31626.947265625 187.08657836914062 25331.671875 187.98016357421875 4297.90283203125 188.07064819335938 62113.28515625 195.87208557128906 3664.928955078125 196.0717010498047 4332.62255859375 198.08734130859375 11531.6484375 205.09701538085938 32114.076171875 210.12376403808594 7410.51171875 211.12313842773438 8285.744140625 212.0916290283203 4640.9453125 212.10687255859375 5765.2451171875 227.15029907226562 43050.828125 228.1346435546875 8679.505859375 229.1335906982422 59579.7734375 239.11795043945312 5164.6884765625 245.16090393066406 171820.59375 246.0833282470703 4179.3330078125 257.1285095214844 55309.140625 273.7307434082031 3806.704833984375 278.199462890625 4388.47509765625 299.1505432128906 5779.048828125 344.17230224609375 9113.40625 370.048583984375 5377.94140625 372.191162109375 4505.318359375 372.7232360839844 3893.930419921875 413.22918701171875 11917.26953125 414.2139587402344 7531.42724609375 431.2400817871094 1028454.0625 432.2433166503906 7608.46142578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYQ PEPMASS=540.448181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C29H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(35)33-24(2)27(36)34-25(28(37)38)21-20-23-32-29(30)31/h24-25H,3-23H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=XKKMNECHUVJCDE-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYQ SCANS=3521 ADDUCT=[M+H]+ EXACTMASS=539.44106 FORMULA=C29H57N5O4 SPLASH=splash10-0006-4400090000-4ab6957f9f043476768d MS2_EXPLAINED_INTENSITY=0.4621 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04998016357422 1312266.875 60.055660247802734 1393049.375 62.18651580810547 78554.578125 67.05430603027344 185987.65625 69.06989288330078 244235.796875 70.0651626586914 8620772.0 71.0491714477539 313451.34375 71.0855712890625 299712.5625 72.08079528808594 585285.9375 72.38550567626953 73648.4765625 79.10189819335938 91713.3046875 80.63334655761719 82332.09375 81.06986236572266 141437.703125 82.06505584716797 95464.5234375 84.080810546875 771368.375 84.64401245117188 82673.3359375 85.10118865966797 276785.3125 86.07135772705078 88161.3203125 89.36932373046875 87667.109375 95.06040954589844 371736.78125 95.08553314208984 364726.84375 97.07606506347656 355492.21875 98.05998229980469 121564.109375 98.09651947021484 93779.2890625 98.12877655029297 79100.046875 98.39494323730469 96396.203125 109.10115814208984 102200.5703125 112.08707427978516 1578134.125 113.07102966308594 196287.25 114.0550537109375 105191.0390625 114.06626892089844 808144.125 114.10261535644531 530806.125 115.08670806884766 1143084.875 116.07073974609375 2639167.0 117.12279510498047 88610.8125 129.10231018066406 375178.0 130.09759521484375 967675.3125 132.35012817382812 89312.53125 133.09715270996094 146357.578125 141.0661163330078 142366.46875 141.10215759277344 110586.3984375 143.08154296875 116180.1328125 145.4869384765625 74602.859375 148.858154296875 80168.078125 152.07025146484375 81970.7578125 154.188720703125 74527.9375 157.10858154296875 186890.8125 158.09249877929688 2570565.0 175.11903381347656 3713979.0 181.31285095214844 91023.2109375 186.12342834472656 142126.734375 186.8035430908203 70181.9140625 187.1077117919922 202633.828125 191.7268829345703 84869.1875 191.73435974121094 74856.2890625 192.31210327148438 77583.1484375 192.7948760986328 85478.8203125 194.3687744140625 89825.3828125 206.3143310546875 83670.53125 211.1188507080078 126815.296875 224.6790008544922 74562.6484375 226.20826721191406 85568.15625 228.7975616455078 84158.5078125 229.1297149658203 118874.1953125 237.56993103027344 92041.28125 246.1561737060547 158229.59375 305.9324645996094 98798.1796875 314.3665466308594 91759.1171875 366.3365783691406 267998.28125 369.8944091796875 107433.9609375 386.4004211425781 101413.6171875 402.0715637207031 101086.6875 403.9344787597656 80203.1015625 423.3935852050781 138753.859375 451.40069580078125 87631.28125 458.6643981933594 94864.6484375 462.4055480957031 128260.2734375 469.4113464355469 233922.84375 522.43798828125 220687.5625 540.3942260742188 160994.875 540.448486328125 32802616.0 541.4520263671875 272413.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYR PEPMASS=498.390167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-22(2)26(33)30-23(27(34)35)21-24(28)31/h22-23H,3-21H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=UVXSTNZBQFCSIJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYR SCANS=3629 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001j-5900000000-aabd1aa7036597ae49df MS2_EXPLAINED_INTENSITY=0.9186 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 13666.060546875 56.04952621459961 64212.41015625 57.069923400878906 108109.2578125 57.95985412597656 7828.01708984375 58.00434494018555 6920.400390625 60.40849685668945 6544.3896484375 63.77510452270508 7138.166015625 64.80038452148438 7767.9296875 66.42755126953125 6706.11669921875 67.05426025390625 46252.5078125 68.0495834350586 37962.52734375 69.06990051269531 26471.314453125 69.211669921875 6615.88330078125 70.0287857055664 9896.6884765625 71.08560180664062 80674.6171875 72.26587677001953 6983.7783203125 73.13233184814453 6546.337890625 73.73424530029297 8645.3095703125 74.06008911132812 14002.5234375 75.05535888671875 110180.4921875 76.51173400878906 6743.31982421875 77.67234802246094 6386.634765625 79.53211212158203 7104.2568359375 81.06990051269531 52775.87109375 83.06043243408203 24405.513671875 83.0855484008789 18408.28125 84.04442596435547 1641637.125 84.08082580566406 265598.375 84.60189056396484 7350.419921875 85.02845001220703 15170.8388671875 85.04776000976562 11887.205078125 85.06488037109375 10681.6923828125 85.08415222167969 22663.142578125 85.1012191772461 32421.865234375 87.05537414550781 62612.20703125 88.03926086425781 7576.00927734375 95.08561706542969 60158.05078125 96.04444122314453 28820.103515625 97.1012954711914 10977.689453125 97.71231842041016 6664.021484375 101.071044921875 259177.03125 102.05504608154297 127461.75 102.77732849121094 6475.37060546875 103.14494323730469 6574.353515625 109.10131072998047 24982.931640625 111.1170425415039 14416.8798828125 113.07096862792969 6463.23095703125 114.05500793457031 18467.794921875 116.44586944580078 6527.32958984375 123.11698150634766 6327.84765625 124.03948974609375 27603.509765625 129.06593322753906 35401.40625 129.10238647460938 69862.4609375 130.04354858398438 8909.7607421875 130.05001831054688 1515726.375 130.08648681640625 54749.85546875 139.0867156982422 14724.279296875 140.0899200439453 6982.6328125 141.06588745117188 28959.76953125 142.0498046875 13390.0234375 147.0765380859375 1939997.875 147.080078125 6874.30419921875 147.11293029785156 19441.486328125 148.07997131347656 9727.201171875 152.03433227539062 17345.017578125 154.16026306152344 6873.333984375 158.0925750732422 8236.3154296875 169.06088256835938 25563.423828125 170.04490661621094 216272.1875 185.09225463867188 40830.109375 186.08741760253906 38962.75 186.09561157226562 11533.8720703125 187.07142639160156 93325.078125 204.09808349609375 117995.3046875 227.38597106933594 7195.513671875 234.34439086914062 7078.9521484375 255.7419891357422 8582.3232421875 276.9818420410156 7433.8818359375 284.8119201660156 8054.3564453125 295.2994689941406 39852.82421875 312.3265075683594 21483.400390625 324.3265075683594 56862.86328125 334.43170166015625 6727.17041015625 352.32135009765625 172748.296875 366.33685302734375 31304.798828125 369.3475036621094 13244.248046875 375.5279541015625 7226.73193359375 381.3480224609375 6889.1591796875 409.34283447265625 12145.8525390625 435.3580322265625 12139.064453125 436.3628845214844 8511.90234375 439.2018127441406 6728.24169921875 441.4046936035156 10506.8564453125 442.40911865234375 19537.95703125 449.91986083984375 7114.31005859375 462.3766174316406 10731.109375 467.73028564453125 7232.93408203125 480.3880310058594 109459.7578125 498.3628845214844 15107.9296875 498.3894958496094 21244.19921875 498.4269104003906 97076.203125 498.47113037109375 135563.359375 511.30548095703125 7137.951171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYS PEPMASS=499.373962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h22-23H,3-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1 INCHIAUX=MDJPIGRAEDLUHR-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYS SCANS=3733 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f8a-5900000000-6d2997cea38008a333d4 MS2_EXPLAINED_INTENSITY=0.9657 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 36162.3125 55.28531265258789 10105.5751953125 56.04954528808594 182198.15625 57.069950103759766 256530.421875 57.95448303222656 11427.7294921875 58.40363693237305 11401.255859375 61.010684967041016 20564.78515625 62.94949722290039 10930.515625 65.38025665283203 12202.4892578125 67.0542984008789 102310.546875 68.0495376586914 36066.9609375 69.06993865966797 45860.69140625 71.08558654785156 152878.40625 73.19879913330078 11675.5166015625 74.4574203491211 12188.740234375 76.03936767578125 20981.9921875 81.06997680664062 85680.7578125 82.3738021850586 12559.013671875 83.08555603027344 47212.0078125 84.04443359375 2885146.25 84.08088684082031 21242.529296875 85.02847290039062 97255.3046875 85.10125732421875 93072.578125 88.02286529541016 10277.962890625 90.90088653564453 13766.6484375 90.95825958251953 10647.04296875 95.08558654785156 139733.984375 96.04447174072266 35461.23046875 97.10124969482422 42066.89453125 97.19567108154297 12062.8154296875 102.05506896972656 1670267.25 104.0528793334961 49190.6484375 105.06993865966797 69335.5234375 109.10135650634766 55827.703125 114.05516815185547 41461.17578125 123.11693572998047 31132.880859375 124.03949737548828 43864.9296875 130.05003356933594 1082707.125 131.0533447265625 16141.642578125 133.03195190429688 25238.095703125 137.13253784179688 16234.091796875 141.0659637451172 64878.58203125 142.0499725341797 12407.67578125 147.07655334472656 20221.6953125 148.06056213378906 2861116.75 148.06842041015625 15915.59765625 150.05850219726562 87876.2890625 159.07662963867188 74365.3359375 170.04495239257812 221423.921875 187.07156372070312 194833.78125 192.1073760986328 12390.6533203125 202.86871337890625 11238.466796875 205.08213806152344 314823.0625 227.38426208496094 13110.60546875 271.7975158691406 10815.125 277.2893371582031 23608.970703125 295.299560546875 122937.890625 324.32666015625 182552.40625 352.3212585449219 396758.75 365.36627197265625 11987.26171875 396.3477783203125 49940.90625 424.3425598144531 187895.953125 435.1589050292969 13342.826171875 444.3514099121094 14938.560546875 481.3628845214844 13566.6923828125 487.2471923828125 12908.302734375 522.0345458984375 13844.0263671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYT PEPMASS=512.405762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C28H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)30-23(2)27(34)31-24(28(35)36)21-22-25(29)32/h23-24H,3-22H2,1-2H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1 INCHIAUX=MEQZPPQTKDEHKD-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYT SCANS=3788 ADDUCT=[M+H]+ EXACTMASS=511.39852 FORMULA=C28H53N3O5 SPLASH=splash10-001j-3900000000-e73838cfcf2837233cae MS2_EXPLAINED_INTENSITY=0.9473 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.518306732177734 10577.18359375 55.06071853637695 10530.8486328125 56.04953384399414 58456.8515625 57.06993865966797 30994.595703125 57.33418273925781 12292.9716796875 58.74103927612305 10482.412109375 58.930419921875 9447.1484375 60.111572265625 10019.7744140625 71.08554077148438 24483.466796875 81.06980895996094 13816.9599609375 82.06520080566406 11727.259765625 84.04440307617188 2263535.25 84.08080291748047 129943.9921875 85.02841186523438 38969.140625 85.10122680664062 17228.0 87.09170532226562 13999.7001953125 89.07096862792969 32684.15234375 90.37030792236328 10087.7705078125 95.08540344238281 14174.2548828125 100.39762115478516 11086.365234375 101.07099914550781 275257.65625 102.05501556396484 116529.828125 111.18358612060547 10068.72265625 119.76679229736328 12086.541015625 129.1022491455078 24738.166015625 130.0499725341797 2443035.25 130.056396484375 13009.287109375 130.0861053466797 17052.078125 131.05323791503906 13274.7802734375 147.0764617919922 3324766.75 147.0840606689453 12572.138671875 147.1129150390625 20087.65625 147.50125122070312 12566.400390625 148.07989501953125 20418.509765625 148.3708038330078 10984.2744140625 166.26170349121094 11169.4296875 169.56011962890625 11210.7978515625 173.92095947265625 10588.6005859375 183.07647705078125 13917.5439453125 184.06033325195312 18460.8984375 200.10302734375 13804.9619140625 200.58982849121094 10360.4482421875 201.0869598388672 17193.333984375 218.11380004882812 49862.28125 220.56849670410156 12151.2177734375 236.52734375 10140.1083984375 308.6033630371094 11827.990234375 322.6124572753906 11023.5908203125 357.2981872558594 10440.2880859375 361.6617126464844 11624.091796875 366.3364562988281 121415.3984375 367.668212890625 11057.560546875 407.2640075683594 11881.087890625 494.3948059082031 15853.302734375 512.3770751953125 115328.0234375 512.396728515625 13959.7646484375 512.4434814453125 78902.9140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYU PEPMASS=441.368632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYU SCANS=3753 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-001i-6900000000-6fe369c2c98a6563b16c MS2_EXPLAINED_INTENSITY=0.9588 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430603027344 50400.58984375 56.049564361572266 116253.25 56.60654067993164 13861.4306640625 57.0699462890625 384288.96875 58.450416564941406 12527.7431640625 58.61840057373047 12235.416015625 59.31187438964844 14877.1962890625 61.0439338684082 14757.6611328125 61.74923324584961 12646.5341796875 67.0542984008789 144530.96875 69.06990814208984 82178.125 71.0855941772461 220713.859375 72.98406219482422 13360.2607421875 74.0600814819336 13225.96484375 81.0699462890625 203170.0 83.06043243408203 961952.3125 83.08560943603516 102448.734375 83.2635269165039 13009.8671875 84.04444122314453 3724410.25 84.04719543457031 30649.236328125 84.04776000976562 18132.701171875 84.080810546875 140958.078125 85.02848815917969 45155.296875 85.06478881835938 17627.96875 85.10126495361328 110330.390625 94.87481689453125 15120.62109375 95.08560180664062 235110.96875 97.10126495361328 89443.4453125 101.0710678100586 422659.53125 102.05509185791016 162462.8125 102.72618103027344 13902.3095703125 109.10133361816406 115554.8046875 111.11689758300781 30258.40234375 123.11698150634766 46633.734375 125.1324462890625 14223.0263671875 125.27120971679688 13462.986328125 129.06602478027344 1694453.0 129.06883239746094 14115.3349609375 129.10244750976562 28579.466796875 130.0500030517578 4511431.5 130.08641052246094 25650.951171875 137.13259887695312 49774.30078125 140.65248107910156 15790.2666015625 147.07656860351562 1536483.375 148.63668823242188 14588.8369140625 151.1482696533203 18971.400390625 163.89163208007812 13624.0810546875 170.02374267578125 12850.607421875 177.0065460205078 12463.328125 190.1488494873047 13496.259765625 236.02613830566406 13094.73046875 239.5898895263672 11915.0361328125 247.83311462402344 14991.4375 249.13531494140625 14011.681640625 252.605224609375 13130.697265625 277.2895202636719 25425.875 295.29986572265625 170131.890625 302.0015869140625 13457.0224609375 312.3263854980469 349280.28125 316.5679931640625 13200.8544921875 360.1980285644531 13799.5009765625 378.33685302734375 26110.58203125 423.3580322265625 58144.734375 424.34210205078125 48767.28125 441.353759765625 16639.287109375 441.3695373535156 257665.9375 441.4049377441406 107453.5078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYV PEPMASS=521.405823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYV SCANS=3641 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-08mi-1900020000-62a287ba5df497c812cc MS2_EXPLAINED_INTENSITY=0.7759 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.60130310058594 139276.5625 56.04951858520508 137542.140625 57.06991195678711 148437.890625 57.93419647216797 1334408.0 59.3858757019043 149251.671875 62.112327575683594 140602.28125 62.12285232543945 125028.6875 68.049560546875 281583.40625 69.35823822021484 124679.8125 70.01673126220703 144321.484375 72.3869400024414 165824.15625 74.33576965332031 155621.015625 75.86876678466797 126896.625 80.7286605834961 168071.09375 81.044921875 239421.125 82.05268096923828 489709.53125 83.0604019165039 4052184.5 84.48542785644531 146532.453125 91.82942199707031 129357.21875 92.3232421875 124168.734375 92.98562622070312 153453.71875 93.04478454589844 2041641.25 94.53410339355469 143282.765625 94.80216979980469 127603.8984375 95.06044006347656 3777970.5 95.0855484008789 162330.28125 110.06636810302734 159613.96875 110.07135772705078 49128920.0 110.52454376220703 135459.234375 111.05546569824219 233799.203125 112.08720397949219 183977.125 115.89546203613281 130859.9375 136.0869903564453 1834680.25 138.06631469726562 206198.75 148.08694458007812 179719.796875 156.0729522705078 171847.109375 156.07681274414062 42633360.0 164.08212280273438 188000.09375 166.06117248535156 690137.125 181.1084747314453 1005789.3125 192.0767822265625 497231.59375 209.10353088378906 1301697.0 227.11390686035156 1960425.875 258.2689514160156 154891.25 278.9256591796875 162862.8125 281.2465515136719 138598.828125 301.9632873535156 141961.40625 308.39080810546875 138176.453125 335.0861511230469 147698.875 347.8755187988281 141101.296875 359.11920166015625 145748.609375 365.3529968261719 312517.96875 452.0350341796875 138982.09375 459.4058837890625 188975.703125 503.39569091796875 1556423.875 521.4063110351562 27934960.0 540.0032958984375 137750.59375 552.271484375 126530.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYW PEPMASS=521.406118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYW SCANS=3332 ADDUCT=[M+H]+ EXACTMASS=520.39886 FORMULA=C29H52N4O4 SPLASH=splash10-03di-3900220000-c00a4ec1279780980b01 MS2_EXPLAINED_INTENSITY=0.8522 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.476539611816406 10182.3115234375 56.00504684448242 8274.0859375 56.04952621459961 39533.69921875 57.06989669799805 21695.619140625 57.93417739868164 54280.203125 60.30646514892578 9233.560546875 60.33961868286133 8928.794921875 66.93635559082031 8849.3896484375 67.05426025390625 17632.134765625 67.71309661865234 9888.89453125 68.04951477050781 34239.49609375 69.51570129394531 10018.8935546875 71.08560943603516 21515.9140625 74.49986267089844 8367.58203125 76.5474624633789 8899.8134765625 81.04474639892578 68612.1484375 82.05269622802734 26190.1640625 83.0587387084961 10641.6884765625 83.06044006347656 692579.25 83.06275939941406 13742.7783203125 86.32939910888672 8686.048828125 89.05979919433594 10554.3271484375 93.04481506347656 562466.9375 95.06047058105469 245829.734375 105.06997680664062 71428.140625 106.14100646972656 9333.41015625 107.48808288574219 9402.318359375 110.0713119506836 5314823.0 110.07632446289062 17893.2578125 110.07785034179688 9814.26171875 110.0787124633789 9051.7890625 111.05551147460938 28304.26953125 111.07469940185547 25014.62109375 111.97526550292969 9287.5966796875 114.77191162109375 8249.8291015625 121.03990936279297 21759.66015625 136.0870361328125 35731.03515625 138.06619262695312 14830.2705078125 143.14990234375 8853.7763671875 147.2510528564453 10071.6240234375 156.0769805908203 42357.44140625 181.10867309570312 46242.07421875 181.5142059326172 8565.6357421875 209.10366821289062 44667.30078125 227.11407470703125 163378.796875 272.4916687011719 10066.607421875 323.5909118652344 8893.4384765625 388.368896484375 21843.7734375 404.3638916015625 635355.125 432.35888671875 1086898.375 433.3612365722656 12365.966796875 450.3694152832031 46700.046875 477.77130126953125 10478.615234375 503.3960266113281 142700.171875 521.4065551757812 1283180.0 522.4094848632812 20422.7109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYX PEPMASS=497.431216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h24-25,27H,5-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WWGGEDUHBJXHDF-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYX SCANS=4586 ADDUCT=[M+H]+ EXACTMASS=496.42401 FORMULA=C29H56N2O4 SPLASH=splash10-000i-9202000000-23637a42533051610a13 MS2_EXPLAINED_INTENSITY=0.9281 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.652923583984375 37835.93359375 57.069950103759766 127030.3828125 61.79657745361328 34339.8359375 66.90161895751953 40689.88671875 67.05432891845703 42632.1953125 68.75423431396484 34748.1015625 69.06993103027344 271697.28125 71.08563232421875 68968.890625 71.81324768066406 35053.12890625 78.08406829833984 33494.609375 86.09646606445312 7569352.0 87.24874114990234 37203.51953125 89.28916931152344 36362.26171875 94.54528045654297 41997.2890625 95.08562469482422 54249.75390625 97.43672180175781 33299.421875 103.21398162841797 39125.7421875 132.09877014160156 80612.359375 132.10205078125 2243116.75 132.10540771484375 50653.21484375 134.6995086669922 36694.91796875 138.8848876953125 41439.265625 157.1337127685547 99570.34375 167.23245239257812 41636.46484375 175.30615234375 32853.84375 179.03326416015625 33689.984375 181.6604766845703 48709.1171875 203.13931274414062 162808.953125 226.28414916992188 41235.66015625 294.97564697265625 36631.8984375 338.34197998046875 264361.75 353.1202392578125 44358.63671875 366.3369140625 1342447.625 380.3888854980469 401118.6875 392.8802490234375 41102.54296875 393.26123046875 38868.94140625 408.3837585449219 306114.15625 460.82769775390625 39014.703125 470.7096252441406 37581.1484375 482.14630126953125 38150.17578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYY PEPMASS=512.442032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(33)31-25(2)28(34)32-26(29(35)36)22-20-21-24-30/h25-26H,3-24,30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=ZLWJACZLXQCOGU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYY SCANS=3467 ADDUCT=[M+H]+ EXACTMASS=511.43491 FORMULA=C29H57N3O4 SPLASH=splash10-01q9-9700070000-2204ac5fb4c8f970bc15 MS2_EXPLAINED_INTENSITY=0.6555 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.460105895996094 56860.40234375 56.04954528808594 219139.953125 56.93817138671875 772023.6875 57.06989288330078 342066.125 57.62208557128906 58135.15234375 60.543724060058594 64925.140625 62.961280822753906 61000.64453125 67.05427551269531 256009.40625 69.0698471069336 64293.1171875 69.34561157226562 51909.68359375 70.30213165283203 53484.48046875 71.08552551269531 300783.53125 73.92425537109375 54254.0390625 78.08476257324219 60876.078125 81.0698013305664 91238.671875 83.08576965332031 65758.3125 84.04444122314453 99636.3671875 84.07742309570312 60487.671875 84.0780029296875 72171.8046875 84.08077239990234 17779808.0 84.08374786376953 90785.84375 84.19902038574219 55169.83984375 85.0648193359375 94363.5234375 85.10118103027344 132902.734375 89.22180938720703 58737.80078125 95.08554077148438 209014.625 96.2324447631836 64431.078125 96.89280700683594 64954.01953125 96.97903442382812 58085.2734375 97.43085479736328 56645.09375 101.10746765136719 226342.96875 106.24117279052734 61853.30859375 109.02501678466797 50510.66796875 111.09174346923828 144336.171875 121.18406677246094 60831.45703125 126.45531463623047 59739.984375 129.10235595703125 3837250.25 130.04998779296875 86531.578125 130.0863494873047 5838963.0 133.2166290283203 63192.27734375 146.20059204101562 55516.95703125 147.11288452148438 6573421.5 162.6739959716797 71544.5546875 183.1133575439453 74143.921875 200.13929748535156 118793.9140625 201.12332153320312 125553.1953125 217.0819549560547 100177.2265625 218.0852508544922 89464.6875 218.14996337890625 489094.625 221.78082275390625 59263.05859375 311.6873474121094 63699.671875 366.3371276855469 252504.46875 394.9852294921875 59681.43359375 441.40557861328125 248845.953125 494.4319152832031 120443.03125 512.3788452148438 91291.25 512.4422607421875 17033800.0 513.3741455078125 77376.484375 513.4453125 264004.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWYZ PEPMASS=515.387512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWYZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWYZ SCANS=2011 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0udi-3902000000-f5cf47754a823d9db410 MS2_EXPLAINED_INTENSITY=0.961 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 67505.7109375 57.06991195678711 15827.0166015625 61.01068878173828 49369.24609375 63.865196228027344 3380.53076171875 70.06517028808594 7341.49853515625 71.08561706542969 15155.958984375 73.0284652709961 4050.423828125 74.06007385253906 5766.3759765625 76.34585571289062 2730.992919921875 81.06990051269531 6624.75537109375 82.06509399414062 8164.01171875 84.0444107055664 52998.11328125 84.08074188232422 11312.0146484375 85.10114288330078 3648.12109375 87.02629852294922 7575.45263671875 87.04415893554688 4226.625 87.05532836914062 4481.884765625 89.05963134765625 4559.74267578125 95.08555603027344 8026.49658203125 102.05502319335938 44185.8046875 104.05290985107422 113725.7578125 112.81800079345703 3314.394775390625 119.73770904541016 2724.5361328125 127.08670806884766 12955.8544921875 130.05003356933594 15725.7900390625 133.03189086914062 98534.703125 133.08612060546875 8408.1787109375 140.6746368408203 2885.85595703125 142.7834930419922 3174.809814453125 148.06053161621094 7692.138671875 148.63470458984375 2905.370361328125 150.05841064453125 438419.03125 166.0509490966797 2834.17236328125 166.10780334472656 3202.90478515625 173.09226989746094 6808.0966796875 177.1121368408203 4906.75927734375 198.19985961914062 3229.810546875 221.0957794189453 13436.5556640625 221.348388671875 2497.2470703125 234.0423126220703 3095.4501953125 282.2792663574219 24729.376953125 305.81256103515625 3503.947021484375 310.2742919921875 196100.515625 310.2864074707031 6134.06005859375 368.27984619140625 7934.9873046875 372.0082702636719 2867.432861328125 411.321533203125 22060.443359375 420.0398864746094 3717.058837890625 453.7889099121094 3327.016357421875 459.326171875 6076.07470703125 515.3994140625 5925.69873046875 516.3577270507812 6727.88916015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ0 PEPMASS=515.387573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C28H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(2)27(32)30-25(28(33)34)22-23-35-3/h24-25H,4-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=NDDAPPWVHNEIRS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ0 SCANS=3721 ADDUCT=[M+H]+ EXACTMASS=514.38043 FORMULA=C28H54N2O4S SPLASH=splash10-0udi-2901000000-ad2367e2856b146af94b MS2_EXPLAINED_INTENSITY=0.9855 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 2038110.25 56.0506706237793 34632.80078125 56.05080795288086 22559.2734375 57.06992721557617 280624.78125 57.09709930419922 16746.298828125 59.01940155029297 20274.658203125 59.82969665527344 14194.349609375 59.84640884399414 15121.16796875 61.009239196777344 24592.38671875 61.010704040527344 1541636.5 61.011993408203125 18709.30859375 61.012142181396484 15307.3173828125 62.148746490478516 14993.3251953125 63.92286682128906 15635.3056640625 67.05430603027344 118603.84375 69.06996154785156 42040.4140625 70.0651626586914 46206.12890625 71.08556365966797 164193.359375 74.02366638183594 131972.09375 74.06007385253906 191651.109375 75.02633666992188 23384.85546875 75.93405151367188 14782.2734375 81.06989288330078 78804.3828125 82.065185546875 176611.859375 83.08557891845703 25028.1640625 84.04444122314453 126238.46875 85.0284423828125 60392.40625 85.10118865966797 70617.15625 87.0263442993164 349171.0 87.34881591796875 18283.90625 87.47273254394531 15796.71484375 88.03938293457031 40334.75 95.0855941772461 139735.890625 97.10131072998047 28413.150390625 100.75250244140625 16794.615234375 102.05506134033203 665222.4375 104.0529556274414 3522213.25 109.10124206542969 23087.208984375 121.14178466796875 15940.2685546875 127.08671569824219 451324.40625 130.04986572265625 84761.828125 133.0319061279297 2931533.25 148.66128540039062 16062.9794921875 150.05029296875 68988.5859375 150.05162048339844 26968.494140625 150.05828857421875 11973854.0 150.06532287597656 21876.716796875 150.06625366210938 38334.6171875 151.0618896484375 29712.16796875 173.09205627441406 84065.5546875 173.1498260498047 17069.3359375 175.09007263183594 191221.28125 203.08514404296875 41823.45703125 204.069091796875 17899.779296875 221.09559631347656 416258.4375 281.864013671875 17848.69921875 295.2999572753906 28801.146484375 338.33209228515625 13499.2421875 338.3418884277344 506387.5625 366.3368835449219 3138803.25 366.3482971191406 15341.8583984375 367.3403625488281 50752.71875 393.60546875 16288.6904296875 467.3843078613281 24206.61328125 497.3575439453125 41375.96484375 497.3777770996094 19038.59375 524.16357421875 15175.994140625 536.8754272460938 16521.853515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ1 PEPMASS=531.415649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ1 SCANS=4492 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-00di-0900000000-20f388d4ddbecbc66640 MS2_EXPLAINED_INTENSITY=0.8957 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 32298.876953125 58.69295120239258 11444.5869140625 59.04605484008789 38632.234375 61.78444290161133 9813.4033203125 67.39933013916016 10321.5263671875 69.06990051269531 13223.6787109375 70.06514739990234 26420.142578125 71.08554077148438 40823.3203125 77.03874206542969 9647.5244140625 81.06993103027344 16525.080078125 85.1010971069336 15104.0029296875 86.014404296875 9447.037109375 86.09644317626953 30633.01953125 90.0549087524414 27853.12890625 90.57511901855469 10903.62890625 91.05424499511719 51288.51953125 93.06991577148438 161024.5 93.82129669189453 9885.1494140625 95.0492172241211 32162.400390625 95.08550262451172 24754.990234375 96.3636245727539 10388.7060546875 99.01209259033203 11593.1728515625 101.0231704711914 9209.8212890625 103.05431365966797 541924.375 105.14793395996094 10040.9541015625 117.73126220703125 9292.30859375 118.06525421142578 11232.44140625 119.07296752929688 17087.78125 120.04621124267578 16500.18359375 120.07485961914062 52080.375 120.0807113647461 8336093.5 120.0918197631836 10608.0615234375 121.084228515625 35916.94921875 126.2923355102539 10588.693359375 131.78765869140625 11635.4912109375 142.92556762695312 9783.4814453125 148.0757293701172 13139.9111328125 166.0863800048828 232054.984375 173.577880859375 9904.560546875 187.51376342773438 10558.052734375 191.117919921875 18538.69140625 193.83055114746094 10180.0830078125 205.7585906982422 9782.8671875 207.7928009033203 9956.9453125 213.8543243408203 10795.939453125 229.99024963378906 10432.302734375 237.12342834472656 70821.3515625 366.3370361328125 61458.01171875 390.9036560058594 10482.1025390625 414.3732604980469 364073.0625 432.3446044921875 23401.330078125 442.368408203125 238279.296875 487.31573486328125 10684.6611328125 495.7406311035156 9993.9638671875 511.28741455078125 12089.9814453125 531.392822265625 9262.4833984375 531.4133911132812 796431.25 532.4175415039062 13966.6787109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ2 PEPMASS=531.415588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ2 SCANS=4442 ADDUCT=[M+H]+ EXACTMASS=530.40836 FORMULA=C32H54N2O4 SPLASH=splash10-00xr-0901000000-69cb1345441d55a8c4ea MS2_EXPLAINED_INTENSITY=0.9141 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 20121.3671875 59.046043395996094 9662.01953125 62.68181610107422 9806.806640625 63.90696716308594 8057.76171875 64.09027099609375 7605.63720703125 66.67149353027344 7243.501953125 67.05435943603516 9850.599609375 69.0699691772461 10995.2744140625 71.0855941772461 28156.962890625 82.51512145996094 8916.5888671875 86.09646606445312 17088.212890625 93.0699234008789 27733.833984375 94.15802764892578 7774.92138671875 94.83219146728516 8284.01171875 95.08564758300781 16337.328125 95.66928100585938 8781.326171875 97.62232971191406 8571.7109375 101.36302947998047 9614.6181640625 103.05430603027344 156569.21875 107.0492172241211 27898.060546875 109.1012191772461 9858.6826171875 110.6377944946289 8786.2158203125 115.02814483642578 8165.3701171875 120.0809097290039 2168659.5 127.26947021484375 9184.119140625 131.0493621826172 51698.17578125 134.9324188232422 8372.1748046875 142.58509826660156 8753.73828125 144.18572998046875 9489.59765625 149.0598602294922 28238.35546875 159.2300262451172 9295.830078125 166.08636474609375 1542595.375 191.11817932128906 16061.90234375 201.05642700195312 8202.3193359375 237.1236572265625 57377.85546875 273.0841064453125 9393.7744140625 279.46820068359375 9417.091796875 326.9587707519531 10214.0419921875 338.3415832519531 65344.51171875 366.3369445800781 438535.9375 367.34063720703125 9463.3486328125 394.3648376464844 9548.404296875 414.2086486816406 10089.2255859375 531.4133911132812 257742.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ3 PEPMASS=481.399645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ3 SCANS=4241 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-08484dc3c0e4a2f4fe49 MS2_EXPLAINED_INTENSITY=0.934 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.73733901977539 89622.1328125 54.82051467895508 93441.03125 57.06992721557617 265425.15625 57.08382797241211 97086.015625 62.4920539855957 82193.6171875 64.35104370117188 82958.6640625 66.37725067138672 89854.2890625 69.19628143310547 83607.421875 69.80925750732422 95755.765625 70.06226348876953 126153.4765625 70.06273651123047 91535.1875 70.06513214111328 43212736.0 70.0674819946289 184537.703125 70.06858825683594 112866.4375 71.08565521240234 110037.9765625 74.08438110351562 87822.2734375 75.50282287597656 98280.984375 77.0750732421875 89278.53125 91.6827163696289 89474.4375 94.3249282836914 87436.265625 95.38195037841797 82354.421875 101.57429504394531 84841.578125 111.59104919433594 83841.046875 113.2819595336914 77366.3359375 121.24794006347656 85824.6953125 140.72857666015625 90768.921875 141.10232543945312 136311.0625 155.41603088378906 89373.2421875 161.44691467285156 84561.6640625 165.32049560546875 80923.0234375 167.56210327148438 85805.140625 172.27500915527344 89531.7265625 173.43772888183594 105511.125 182.46722412109375 88318.890625 182.68809509277344 109002.2890625 187.10777282714844 988572.5 202.2915496826172 85941.4140625 215.1692352294922 100313.6640625 227.38633728027344 98537.671875 344.8267822265625 92595.2578125 364.3574523925781 4060614.75 392.35247802734375 3118153.5 420.4307556152344 83294.1796875 450.89794921875 88049.828125 481.3997802734375 290329.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ4 PEPMASS=481.400026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ4 SCANS=4358 ADDUCT=[M+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-00di-9001000000-72813bd36308c2eca76d MS2_EXPLAINED_INTENSITY=0.9468 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.76289749145508 8720.396484375 57.06990051269531 20264.80859375 58.62607192993164 9313.8662109375 59.179019927978516 8337.83203125 63.3895263671875 8754.2333984375 65.75924682617188 8503.1513671875 68.04943084716797 12852.5791015625 70.05024719238281 10557.2568359375 70.06253051757812 17861.14453125 70.06273651123047 22415.0390625 70.06512451171875 4781558.0 70.06807708740234 7766.96044921875 70.06855773925781 11122.1015625 70.0805435180664 14693.6923828125 71.06838989257812 21972.78125 71.08552551269531 21141.70703125 85.10118103027344 11384.49609375 86.88790893554688 11531.4541015625 95.08554077148438 11369.955078125 96.31328582763672 10325.7197265625 97.78492736816406 9276.4365234375 101.77490997314453 9819.8994140625 102.29739379882812 10459.658203125 106.08411407470703 9316.2685546875 109.64508056640625 8822.103515625 130.1732177734375 10119.3076171875 159.09170532226562 32659.798828125 164.37982177734375 9340.3466796875 169.0760498046875 9478.23046875 170.05963134765625 9126.3251953125 180.99267578125 8335.32421875 187.1078643798828 135905.84375 198.27401733398438 10544.015625 218.25958251953125 8470.892578125 218.92095947265625 10198.607421875 227.39002990722656 8260.8037109375 308.96337890625 11458.783203125 340.31390380859375 9259.078125 364.35760498046875 516403.03125 392.3525695800781 332860.28125 392.5849304199219 11223.2353515625 445.2721862792969 9128.9072265625 449.25347900390625 11687.3251953125 481.40008544921875 24782.13671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ5 PEPMASS=498.426337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ5 SCANS=3402 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-001j-9600600000-9694aaca3b4bb233d0c1 MS2_EXPLAINED_INTENSITY=0.6682 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05424880981445 94750.8671875 55.3808479309082 569179.4375 56.04950714111328 175675.65625 56.144710540771484 46150.46484375 57.06989288330078 552670.5625 60.15022659301758 46181.6875 62.72581100463867 43329.0234375 63.37078857421875 46837.80859375 63.939735412597656 47011.84375 63.98891830444336 45911.015625 65.73540496826172 46192.96875 67.05423736572266 367384.90625 69.06993865966797 195063.171875 71.0855484008789 448609.84375 71.65005493164062 44788.17578125 72.80599975585938 47361.296875 74.01337432861328 43863.81640625 74.02357482910156 46060.78125 75.05525970458984 70956.1484375 81.06987762451172 193213.171875 83.08551788330078 141780.90625 84.07749938964844 47247.546875 84.0777816772461 61816.55859375 84.08074951171875 14701842.0 85.06473541259766 126897.234375 85.1011962890625 318082.53125 90.36540985107422 47253.0390625 95.08556365966797 183323.890625 97.10124969482422 70598.3515625 101.10745239257812 240275.171875 109.10118865966797 95025.859375 111.09164428710938 88719.7421875 112.07591247558594 58420.41015625 115.16033935546875 43009.796875 119.62564086914062 48792.79296875 123.11695861816406 61471.56640625 127.0866928100586 67200.3671875 129.10232543945312 4330366.0 129.10679626464844 66333.9765625 129.95654296875 49177.55078125 130.08633422851562 4032017.5 139.0865936279297 66235.140625 141.1022491455078 225716.046875 146.85379028320312 45241.0546875 147.11285400390625 2951984.0 157.09695434570312 54308.70703125 160.50169372558594 42723.8984375 166.34942626953125 45204.9375 169.09725952148438 194494.40625 186.12376403808594 302616.75 187.10772705078125 179923.3125 191.21266174316406 48235.3671875 204.1343231201172 680843.1875 225.75743103027344 46115.8203125 241.6910400390625 48411.5703125 263.4670104980469 53784.03515625 314.9638671875 44431.18359375 352.3213806152344 72794.9765625 364.8248596191406 53059.91015625 386.7394104003906 51113.72265625 423.394287109375 73508.2890625 441.4058532714844 60983.921875 480.4169616699219 103784.3515625 490.2965393066406 47539.5390625 498.379150390625 83783.6484375 498.42657470703125 13409496.0 498.4751281738281 71095.609375 499.4306945800781 222603.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ6 PEPMASS=498.426339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ6 SCANS=2391 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9602200000-763f0e6d1686e8f94c25 MS2_EXPLAINED_INTENSITY=0.8471 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.7802619934082 15710.4677734375 54.473968505859375 15774.736328125 55.0543212890625 15733.3662109375 55.38087463378906 97717.4140625 56.04949951171875 98163.6484375 57.06991195678711 78910.96875 67.05432891845703 93278.09375 69.0699462890625 132720.875 70.0168685913086 14554.3154296875 70.06520080566406 63500.5703125 71.08557891845703 44606.203125 71.3478012084961 18645.54296875 71.84410095214844 16077.533203125 78.2369384765625 14936.1484375 81.06990051269531 40335.84375 84.07743072509766 17669.8828125 84.0777587890625 20251.1875 84.0807876586914 5727131.5 84.08370971679688 26309.6640625 85.1012191772461 22211.748046875 86.09647369384766 1360920.0 86.09825897216797 36095.79296875 88.63801574707031 15335.5458984375 91.86988830566406 16952.7734375 94.22957611083984 16425.005859375 95.08555603027344 38456.8515625 98.8272476196289 16018.1630859375 101.10750579833984 126592.609375 102.7940444946289 16562.943359375 105.0698013305664 29339.732421875 107.00677490234375 14255.482421875 109.10123443603516 19157.97265625 110.88472747802734 19415.048828125 111.09178161621094 47395.03125 112.07579803466797 108141.5390625 112.66818237304688 14678.169921875 115.08692169189453 23365.873046875 115.21610260009766 16494.73828125 129.10235595703125 4430499.5 130.08636474609375 370289.90625 130.10580444335938 17205.380859375 132.10206604003906 32665.4296875 133.34967041015625 15415.2255859375 136.38536071777344 16478.232421875 146.309326171875 16151.6875 147.1129150390625 629182.8125 152.14370727539062 22080.232421875 168.62432861328125 14670.2451171875 179.02162170410156 16533.849609375 197.16514587402344 26544.875 220.98480224609375 16438.1171875 243.17047119140625 21683.203125 260.1970520019531 92377.3671875 271.6282958984375 16471.10546875 289.2657470703125 19309.365234375 306.312255859375 14660.5712890625 324.3262939453125 52350.03515625 349.3215026855469 186115.671875 351.12762451171875 17301.2421875 352.31976318359375 25203.2890625 367.3321228027344 1383008.75 376.1461486816406 20145.169921875 385.34271240234375 176152.703125 452.4202575683594 31639.25 472.28656005859375 19234.837890625 480.4158935546875 75089.578125 481.4000244140625 49995.10546875 498.40264892578125 118475.8671875 498.4266357421875 2125008.0 499.42950439453125 30777.345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ7 PEPMASS=498.426441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ7 SCANS=3303 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9700400000-6705ce2721ed392a1033 MS2_EXPLAINED_INTENSITY=0.8347 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 74661.90625 55.38088607788086 232204.34375 56.049522399902344 191310.921875 57.06990432739258 199931.453125 57.630950927734375 40767.51953125 62.156829833984375 41439.125 63.8582649230957 41527.8359375 66.30831146240234 40195.6796875 67.05424499511719 267720.09375 69.06989288330078 218361.21875 69.58160400390625 43028.5078125 69.876953125 50136.140625 70.06521606445312 70388.2109375 71.08555603027344 167172.265625 75.79244232177734 38993.234375 81.06990814208984 75761.3984375 83.08555603027344 48308.67578125 84.07717895507812 71505.90625 84.08078002929688 16221191.0 84.08370971679688 103686.8125 85.06477355957031 84843.46875 85.10121154785156 89605.390625 90.98278045654297 37379.0546875 91.48789978027344 42050.8984375 94.06510925292969 46272.2578125 95.04925537109375 44455.1484375 95.08561706542969 164886.109375 101.10736083984375 357616.46875 111.09185028076172 259664.171875 112.07583618164062 222292.546875 114.46654510498047 43647.65234375 129.1023406982422 12807498.0 129.10781860351562 71141.3125 129.10842895507812 53726.875 130.0863037109375 46513.73046875 130.1056671142578 84247.6953125 133.53897094726562 44139.7109375 141.10247802734375 43937.9609375 155.48828125 36498.40234375 157.2932891845703 42602.51171875 164.87350463867188 37223.2109375 168.74136352539062 48314.53125 175.5669403076172 36626.96484375 177.98394775390625 40670.203125 181.1133575439453 39246.171875 186.12371826171875 90083.390625 187.10789489746094 251945.34375 187.11239624023438 45640.5546875 192.19097900390625 36981.84765625 203.47740173339844 38161.29296875 204.13424682617188 318377.90625 206.50442504882812 44209.421875 214.33633422851562 38121.16796875 237.2769012451172 42918.203125 270.06488037109375 45847.51953125 278.4377136230469 40329.22265625 292.1931457519531 35799.078125 293.4416809082031 38927.96484375 310.7091369628906 40820.8359375 310.7449035644531 42851.6953125 378.37255859375 54545.2578125 405.3838806152344 450920.59375 419.3796691894531 39576.1171875 423.394775390625 2729630.25 424.3997802734375 48412.234375 480.4166259765625 287819.375 481.3999938964844 137368.625 498.4267578125 5336016.5 499.4302978515625 114070.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ8 PEPMASS=498.426475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ8 SCANS=2466 ADDUCT=[M+NH3+H]+ EXACTMASS=480.39271 FORMULA=C28H52N2O4 SPLASH=splash10-003r-9702200000-85809b0c83c77d28d713 MS2_EXPLAINED_INTENSITY=0.8648 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.59632873535156 10912.7685546875 54.695621490478516 9980.736328125 55.054290771484375 14992.2373046875 55.380859375 60315.40234375 56.049530029296875 65675.5703125 57.06987380981445 52633.046875 64.278076171875 11632.4716796875 67.05428314208984 69981.0078125 67.55821228027344 10653.73828125 69.06996154785156 88664.21875 70.065185546875 24874.513671875 71.08557891845703 38908.51953125 74.02265930175781 12221.7939453125 74.68904876708984 11448.35546875 81.06993865966797 15627.6611328125 84.04437255859375 15750.9462890625 84.07746124267578 16728.18359375 84.0807876586914 4600883.0 84.08374786376953 14639.8291015625 84.08412170410156 15470.955078125 85.06483459472656 16446.67578125 85.08418273925781 14225.6484375 86.09647369384766 180259.015625 94.06505584716797 13625.1220703125 95.08560943603516 32351.017578125 101.1074447631836 93070.53125 105.06999969482422 11602.279296875 108.41897583007812 11639.8193359375 111.09176635742188 75358.2734375 112.07579040527344 77989.6328125 112.6943359375 10881.7646484375 126.57057189941406 12063.701171875 129.09625244140625 16797.6015625 129.09693908691406 22150.470703125 129.10235595703125 4058407.0 129.11033630371094 13920.482421875 130.0862579345703 57941.59765625 130.9786376953125 11837.3583984375 131.39918518066406 10700.3017578125 132.10182189941406 12814.9130859375 142.8467254638672 11259.154296875 147.11294555664062 62051.328125 152.14361572265625 15907.7373046875 168.4950408935547 12479.435546875 193.6509246826172 11194.935546875 197.16500854492188 19127.1015625 204.91885375976562 10616.259765625 238.25323486328125 12466.6767578125 243.1707305908203 22996.322265625 256.2637939453125 21456.27734375 260.189208984375 10748.158203125 260.19696044921875 64816.39453125 261.824462890625 11219.875 265.9502868652344 11742.7548828125 322.31072998046875 23535.93359375 349.32147216796875 156873.234375 367.3321533203125 1362654.0 368.3354797363281 12263.3017578125 385.34246826171875 155695.5625 410.0993347167969 12410.318359375 438.2271423339844 11071.2568359375 441.6119079589844 12101.61328125 452.421875 25414.609375 457.2599182128906 12362.5009765625 462.4058837890625 18046.5078125 480.3971252441406 14442.1455078125 480.41644287109375 83239.7890625 481.4008483886719 32612.05078125 498.4267883300781 1373716.0 499.4317321777344 15556.7470703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZ9 PEPMASS=471.379155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZ9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZ9 SCANS=3054 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0079-9102000000-d05c2922dafbfec457fc MS2_EXPLAINED_INTENSITY=0.9382 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.43570327758789 3107.974365234375 56.049556732177734 46864.5 57.033531188964844 7952.15283203125 57.0699462890625 19226.123046875 57.67042922973633 3009.10205078125 58.0651969909668 6836.9306640625 58.77776336669922 3507.626708984375 60.436134338378906 2677.239501953125 61.215457916259766 3260.60302734375 61.86063003540039 3467.200927734375 63.513702392578125 2934.618896484375 64.52881622314453 2825.438232421875 64.63333129882812 2968.821044921875 67.05427551269531 11230.5625 69.06995391845703 53689.0703125 71.0855941772461 13796.669921875 74.06009674072266 402444.5 75.04415893554688 4267.037109375 78.08015441894531 2563.172119140625 79.25852966308594 3312.916259765625 81.06997680664062 4435.2998046875 81.30011749267578 3072.270751953125 83.0855941772461 6298.7685546875 83.79092407226562 3365.358154296875 85.10136413574219 7222.11083984375 86.09648895263672 597985.0625 87.09990692138672 3586.25439453125 94.4882583618164 2707.983642578125 95.08560943603516 10967.197265625 98.11123657226562 3081.183837890625 101.071044921875 3376.06640625 102.05514526367188 7945.5673828125 109.10137176513672 8449.2099609375 112.1124267578125 3146.66259765625 114.42359161376953 2780.96337890625 120.06568145751953 26729.0078125 129.12538146972656 3283.746826171875 132.1020965576172 65031.234375 140.69900512695312 2942.87841796875 150.6868896484375 3907.01171875 152.17446899414062 2842.00830078125 154.1874542236328 3463.853759765625 165.18797302246094 3393.31103515625 175.5868377685547 3380.722412109375 187.144287109375 6314.76220703125 201.79757690429688 2879.18017578125 215.1394805908203 6359.16455078125 225.92176818847656 2891.149658203125 233.14964294433594 7104.23486328125 239.26815795898438 3054.92041015625 250.50747680664062 2942.331787109375 259.4500427246094 2654.19580078125 296.2016906738281 3514.998291015625 296.2583312988281 4794.33203125 304.5567932128906 3038.389892578125 312.29010009765625 83318.3828125 314.3138427734375 3196.324462890625 324.32635498046875 82150.875 327.00958251953125 2957.213134765625 340.284912109375 77751.171875 352.3213195800781 39155.90234375 381.16876220703125 3247.548828125 448.4203796386719 3586.520263671875 453.3688659667969 38941.60546875 468.7279968261719 3457.989013671875 471.4186096191406 6519.0263671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZA PEPMASS=471.379132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZA SCANS=3804 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zgi-4900500000-69d384b5f2f064f4fb7f MS2_EXPLAINED_INTENSITY=0.9633 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37442398071289 161012.90625 50.48145294189453 12768.66015625 55.05427169799805 19775.478515625 55.139549255371094 16185.203125 55.24533462524414 14654.09765625 56.04952621459961 352458.0625 56.40431594848633 14335.9248046875 57.0335807800293 32398.611328125 57.06991958618164 279458.0625 58.06515121459961 17506.35546875 60.044403076171875 69595.515625 64.64639282226562 16799.787109375 67.05429077148438 60358.1953125 68.04952239990234 27267.177734375 68.16220092773438 13550.0498046875 69.0447769165039 129106.125 69.0699234008789 24687.873046875 70.06519317626953 34827.546875 71.0855941772461 131524.1875 74.06009674072266 343784.65625 81.06990051269531 71038.71875 83.0855941772461 30964.126953125 84.04442596435547 637379.75 84.27503967285156 15393.771484375 85.0760498046875 16315.3740234375 85.1012191772461 63034.0703125 86.0600814819336 49274.7265625 95.0855712890625 98452.046875 96.04444122314453 46792.2421875 97.05229187011719 16598.10546875 97.10137176513672 17305.990234375 98.06008911132812 41405.4765625 102.0550308227539 414419.375 107.87080383300781 14919.734375 109.101318359375 25933.376953125 112.03944396972656 16650.86328125 113.07117462158203 101000.015625 113.0732192993164 20875.279296875 114.05511474609375 51033.24609375 120.065673828125 173902.671875 130.0500030517578 1527070.375 130.24009704589844 14329.755859375 131.05360412597656 14932.2939453125 131.08157348632812 30001.767578125 133.0997314453125 15848.4423828125 143.05784606933594 59963.5546875 159.06808471679688 14753.6962890625 159.06906127929688 12414.61328125 159.07650756835938 3199933.75 205.30239868164062 14154.2646484375 226.80349731445312 13434.0625 237.0184783935547 14139.7001953125 295.3000183105469 19430.75390625 300.2914733886719 19290.63671875 308.3312683105469 15522.2607421875 323.4159851074219 14138.1376953125 324.3265380859375 29761.962890625 336.3263854980469 15856.7568359375 352.3212890625 13891.7705078125 397.37371826171875 15440.2109375 413.98760986328125 13333.4111328125 435.35797119140625 76120.6171875 436.7494812011719 13586.255859375 437.766357421875 16165.921875 447.5935974121094 13669.3076171875 453.368896484375 3574573.0 454.3723449707031 56180.62109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZB PEPMASS=471.379154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZB SCANS=3904 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9102100000-763e070b5c045e8a5265 MS2_EXPLAINED_INTENSITY=0.9556 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.30629348754883 8097.91064453125 50.37443161010742 29332.494140625 50.43255615234375 8276.13671875 51.76898193359375 9126.3203125 55.05428695678711 16160.5986328125 55.68498229980469 9072.5693359375 56.0495491027832 453619.4375 57.033546447753906 86228.640625 57.06992721557617 156517.984375 58.065223693847656 41904.12109375 60.04446792602539 27675.234375 66.5965805053711 9401.69140625 67.05429077148438 45606.796875 69.04480743408203 9731.6064453125 69.06990814208984 23703.0 70.065185546875 22937.7421875 70.74783325195312 9043.216796875 71.0855712890625 101444.984375 71.25704193115234 9450.470703125 73.06892395019531 9345.912109375 74.04299926757812 8812.62109375 74.0572280883789 8364.96875 74.05752563476562 11042.1298828125 74.06008911132812 3019572.25 75.04413604736328 42456.3828125 76.03933715820312 20666.939453125 76.04312133789062 10606.810546875 77.88267517089844 9368.7939453125 81.06996154785156 61894.25 82.5135498046875 9658.2236328125 83.08557891845703 23302.98828125 84.04444122314453 126135.2265625 85.10120391845703 42598.12890625 90.14173889160156 9021.794921875 93.35071563720703 8757.064453125 95.08557891845703 75178.6015625 97.10120391845703 16140.234375 102.05512237548828 67784.46875 103.97105407714844 9295.349609375 108.7562484741211 9669.9130859375 109.10132598876953 23068.49609375 113.0711669921875 16907.28125 115.18524932861328 8434.65625 116.03437805175781 24478.95703125 120.06568908691406 52322.65234375 123.1170883178711 16377.6708984375 130.05006408691406 86714.5234375 131.08163452148438 17742.337890625 140.44822692871094 8901.048828125 156.87510681152344 9479.345703125 157.528564453125 8260.0068359375 159.07655334472656 278808.9375 164.3586883544922 9793.6982421875 166.64218139648438 9482.341796875 177.08718872070312 88888.7890625 199.01220703125 8814.4443359375 209.58441162109375 8326.087890625 220.8206787109375 8398.7373046875 230.21058654785156 8756.40234375 234.36752319335938 8940.419921875 251.3330535888672 11136.6494140625 284.11224365234375 8757.5546875 295.3002014160156 10769.1162109375 326.0379638671875 9108.9384765625 350.34246826171875 30265.34765625 352.32086181640625 57169.81640625 353.83502197265625 8277.4453125 368.3525390625 672597.5 378.33709716796875 82575.015625 385.78204345703125 9070.7861328125 396.3475341796875 490265.875 405.8764343261719 9059.1435546875 427.2972717285156 10008.24609375 435.35784912109375 12942.6787109375 453.3480224609375 19409.44140625 453.3690490722656 636358.8125 461.46612548828125 9518.5029296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZC PEPMASS=471.379173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZC SCANS=3852 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0zfr-8900700000-1135262808c4acd6ef14 MS2_EXPLAINED_INTENSITY=0.9443 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.374420166015625 141587.65625 51.346458435058594 15623.0732421875 54.070037841796875 15319.7744140625 55.05430603027344 38289.18359375 56.04953384399414 364577.59375 57.033565521240234 34964.86328125 57.069942474365234 229072.734375 58.06520080566406 51042.7890625 58.74783706665039 14979.1630859375 60.04444885253906 318068.875 60.112667083740234 17191.833984375 61.561885833740234 15678.9521484375 67.05428314208984 98902.8828125 67.1781005859375 18110.294921875 68.56489562988281 16389.119140625 69.04472351074219 72672.0546875 69.06993103027344 33085.34765625 69.64981079101562 16363.08984375 70.02880096435547 71315.9765625 70.06517028808594 39135.4453125 71.08556365966797 181060.046875 71.22603607177734 20144.63671875 74.0600814819336 605744.0 75.04400634765625 18023.798828125 76.89929962158203 16759.912109375 77.616455078125 16104.0478515625 79.42424011230469 16632.55859375 81.06989288330078 60834.94140625 83.08552551269531 26077.12890625 84.04443359375 389942.34375 85.10123443603516 87402.9140625 86.06002807617188 69303.59375 87.31824493408203 16345.107421875 88.60514068603516 17302.232421875 90.05494689941406 56822.4609375 95.08554077148438 87245.546875 96.04444122314453 51183.234375 97.10124969482422 30355.3046875 97.3815689086914 14770.6787109375 98.06008911132812 19591.67578125 102.05503845214844 333528.84375 107.4299545288086 15736.75390625 109.10145568847656 24101.90625 109.7851791381836 14896.10546875 111.04785919189453 16787.46875 111.11680603027344 19144.58203125 112.07569885253906 18263.6015625 113.07099151611328 66217.84375 114.05503845214844 23384.814453125 116.03436279296875 208629.28125 120.0656509399414 613287.9375 130.05001831054688 669512.375 131.08152770996094 31720.77734375 154.32241821289062 18823.67578125 159.07652282714844 1605005.0 161.14952087402344 18088.509765625 173.87039184570312 16751.3671875 177.0872802734375 20060.146484375 232.57260131835938 16555.66796875 280.0251770019531 16036.3427734375 295.3005676269531 17654.556640625 324.326416015625 82328.0390625 350.3423156738281 45713.57421875 352.3209228515625 146190.40625 366.3369445800781 34800.56640625 382.3324279785156 56588.2734375 435.3595275878906 28727.763671875 453.368896484375 2933050.75 454.37158203125 51763.5 485.4897155761719 15580.6953125 499.1851501464844 16797.609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZD PEPMASS=453.368557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 5) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZD SCANS=3813 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0pc0-4900300000-f97c4c1768b2f72dc53b MS2_EXPLAINED_INTENSITY=0.7615 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37441635131836 180565.5625 55.05427169799805 42786.703125 56.04951858520508 550223.4375 57.03354263305664 75023.390625 57.069923400878906 382412.375 58.0651741027832 43204.33984375 67.05426788330078 132719.59375 67.05738830566406 14857.27734375 68.0495376586914 29947.57421875 69.04475402832031 301366.46875 69.06993103027344 74194.515625 70.06514739990234 95593.3828125 71.0855484008789 185258.1875 72.1004638671875 13066.6171875 74.06006622314453 403200.3125 75.04408264160156 19401.18359375 81.0699234008789 96609.9453125 83.08553314208984 34292.3515625 84.0444107055664 1604018.5 85.0760498046875 22702.755859375 85.1012191772461 98396.65625 86.06005859375 93098.640625 87.86393737792969 10851.49609375 93.0274887084961 10945.57421875 95.0855712890625 116300.8125 96.04435729980469 64418.2109375 96.94719696044922 11445.568359375 97.03976440429688 24334.251953125 97.05236053466797 27837.3515625 97.10115051269531 25878.30078125 98.06008911132812 93724.6640625 102.05502319335938 622079.0 109.1012191772461 32520.783203125 112.03945922851562 65266.1875 113.0710220336914 181022.140625 114.05506134033203 86592.703125 115.08672332763672 15142.52734375 117.48118591308594 12182.1474609375 130.04359436035156 14198.119140625 130.0499725341797 2640675.0 131.08154296875 37714.21484375 136.07859802246094 11029.9931640625 141.06590270996094 13028.3232421875 143.05775451660156 105916.421875 145.42001342773438 10888.0830078125 159.07640075683594 6663990.0 159.0852508544922 37469.25390625 175.53147888183594 12128.9814453125 220.8269500732422 15757.43359375 305.3712158203125 11353.2998046875 308.33111572265625 18599.111328125 352.32080078125 15331.0966796875 407.3629150390625 21055.509765625 408.0616760253906 13820.490234375 419.8016357421875 15357.779296875 435.35833740234375 204562.078125 453.3688049316406 4403118.0 480.7333068847656 12713.5341796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZE PEPMASS=453.368653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 5) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h22-23,29H,3-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=BXFSGCXEQHUYNP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZE SCANS=3862 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-6601900000-bd26653a77404084c97a MS2_EXPLAINED_INTENSITY=0.5713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37443542480469 342365.375 53.422210693359375 21305.349609375 55.05426788330078 83644.359375 56.04954147338867 970574.25 57.03355407714844 152504.421875 57.06993103027344 609127.9375 57.510704040527344 23583.224609375 58.065189361572266 656324.9375 59.63499069213867 20543.6171875 63.10398864746094 21232.380859375 67.0542984008789 128589.5390625 67.64442443847656 24189.78125 68.04955291748047 50683.73828125 69.04480743408203 99566.8515625 69.06996154785156 92244.484375 70.0651626586914 135854.109375 70.72296905517578 19344.671875 71.0855712890625 325957.8125 72.0681381225586 26934.125 72.28485107421875 21096.99609375 74.06013488769531 205210.53125 75.0440902709961 86923.265625 76.03936767578125 167536.34375 81.06993865966797 132059.8125 82.06523132324219 32919.15234375 83.08557891845703 72771.609375 84.04444122314453 888824.625 85.028564453125 33924.46484375 85.0760269165039 80639.8046875 85.10123443603516 138989.296875 86.06011199951172 76729.859375 86.85304260253906 20302.076171875 91.94503021240234 25140.09765625 94.48692321777344 21884.71484375 95.08563995361328 236627.5625 96.04439544677734 53139.6328125 96.08077239990234 27488.99609375 97.10122680664062 73418.0234375 98.0600814819336 57101.31640625 99.03160095214844 21681.185546875 102.0550537109375 843126.3125 103.05024719238281 30271.529296875 107.08555603027344 25166.33203125 109.1012191772461 45779.3828125 112.0758056640625 69009.59375 113.07109832763672 155776.75 113.8334732055664 25883.96484375 114.05511474609375 95744.3828125 116.03428649902344 59881.22265625 126.3829116821289 21577.037109375 130.05003356933594 1254547.125 131.08163452148438 29369.640625 142.04991149902344 44277.42578125 143.05776977539062 39963.42578125 152.62533569335938 23358.638671875 157.19931030273438 21305.513671875 159.07655334472656 3356539.25 169.26296997070312 23209.75390625 182.79273986816406 27455.958984375 187.6910858154297 21760.576171875 189.4560546875 23750.36328125 193.65635681152344 22358.693359375 249.15142822265625 21508.451171875 258.8087158203125 21454.59765625 322.3471984863281 86610.9765625 336.3263854980469 23848.4609375 350.34185791015625 470551.375 352.3212890625 508434.59375 378.3360900878906 26733.33203125 407.36407470703125 32084.0546875 409.3428039550781 47634.87109375 417.38427734375 22773.74609375 419.8080749511719 22879.86328125 435.35821533203125 50665.8515625 453.36895751953125 8795844.0 453.41064453125 73434.2578125 454.3743896484375 49752.8515625 470.9001159667969 22973.001953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZF PEPMASS=485.39479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZF SCANS=4069 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-00di-9002000000-39ca2c2d63bee459eeb6 MS2_EXPLAINED_INTENSITY=0.9466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.93177795410156 5322.70263671875 55.05434799194336 8818.349609375 56.049537658691406 162566.5625 57.00760269165039 5886.27587890625 57.03352737426758 26863.947265625 57.06990432739258 39720.56640625 58.065181732177734 23959.59375 58.73188400268555 5481.71240234375 62.732025146484375 5288.876953125 67.05428314208984 11317.1494140625 69.63771057128906 5916.666015625 70.06522369384766 7425.16845703125 71.0855941772461 24825.205078125 71.32245635986328 5354.9384765625 71.61908721923828 5283.9169921875 73.30296325683594 5148.97509765625 73.95037078857422 4926.57470703125 74.0600814819336 1215637.5 75.0440902709961 23114.107421875 77.20747375488281 5071.79541015625 81.06993865966797 13978.4970703125 83.0855712890625 10244.24609375 83.42205047607422 4967.79052734375 84.04444885253906 20959.900390625 85.10122680664062 11970.974609375 85.49314880371094 5420.92236328125 85.88573455810547 5081.4990234375 88.03929901123047 9457.0576171875 90.05496978759766 38949.27734375 90.89862823486328 5220.044921875 95.08562469482422 21275.80859375 97.10131072998047 11413.3857421875 109.10142517089844 6878.34375 120.06568145751953 30807.533203125 127.13081359863281 5412.0224609375 130.04998779296875 15656.1787109375 147.61428833007812 5380.638671875 171.75485229492188 5564.3857421875 173.09219360351562 23146.1484375 191.10244750976562 28404.931640625 192.1574249267578 5847.72705078125 196.13926696777344 5460.54345703125 350.3414306640625 7700.46484375 352.3215026855469 15722.3525390625 366.33758544921875 11507.162109375 368.3525390625 282126.25 378.336669921875 37584.84375 389.0758361816406 5911.83251953125 396.3474426269531 211357.09375 409.5340881347656 5305.02197265625 420.5880432128906 5514.8203125 430.91827392578125 5212.93017578125 467.3846130371094 112904.9296875 485.3849792480469 15251.619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZG PEPMASS=485.394836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZG SCANS=3864 ADDUCT=[M+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-0159-4900800000-3bb1d5d250ea93c5ae81 MS2_EXPLAINED_INTENSITY=0.9229 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.9317512512207 124929.0703125 52.9528694152832 11384.701171875 53.62718963623047 10314.2275390625 53.71192932128906 11452.1484375 53.73982620239258 12088.42578125 55.00950241088867 11711.62890625 56.0495491027832 241548.015625 57.03356170654297 36274.87890625 57.06996536254883 135070.5625 66.17463684082031 11128.224609375 67.05432891845703 42510.31640625 67.60418701171875 10978.716796875 69.06993103027344 20395.69921875 71.08563232421875 83182.421875 74.06009674072266 177959.390625 75.04401397705078 13868.630859375 75.64923858642578 11991.2890625 80.38272857666016 12187.8896484375 81.0699234008789 42043.984375 83.06047058105469 22862.330078125 84.0428237915039 13564.02734375 84.04446411132812 595491.4375 85.10124969482422 22334.01953125 86.09650421142578 26801.5625 87.08756256103516 12459.865234375 87.09986877441406 17365.130859375 90.05506134033203 57579.61328125 90.12355041503906 11248.365234375 92.71503448486328 11009.2568359375 95.08563232421875 39446.40625 95.6605453491211 11037.0400390625 102.0550537109375 150030.484375 109.10137939453125 16922.16015625 110.06026458740234 103714.8125 112.0395736694336 25708.595703125 112.07572937011719 12098.1162109375 120.06566619873047 105519.8984375 129.7924346923828 10864.9375 130.050048828125 1717293.625 156.06573486328125 43203.5 157.07366943359375 17379.189453125 173.0922393798828 1117304.125 173.8476104736328 13840.15625 177.03964233398438 12294.5869140625 182.01089477539062 14134.2578125 225.59793090820312 12314.166015625 226.99134826660156 11752.9140625 271.7626647949219 11436.4755859375 272.8589172363281 13212.7900390625 338.3431091308594 12390.6044921875 366.33740234375 83510.6875 395.9437561035156 11962.7177734375 421.3791809082031 15351.5888671875 432.8320007324219 12845.2119140625 449.3739929199219 77423.9921875 451.8380126953125 15515.5361328125 467.3412170410156 16871.1953125 467.3846740722656 2864847.25 468.3885192871094 68924.3828125 485.3431091308594 19687.705078125 485.3818359375 201167.515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZH PEPMASS=467.384149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZH SCANS=4127 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-00di-9001000000-990749886c5885572cf9 MS2_EXPLAINED_INTENSITY=0.9299 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069969177246094 262531.53125 58.065250396728516 68690.671875 58.540653228759766 45527.4921875 58.579933166503906 58991.515625 62.81694793701172 50793.0546875 68.04954528808594 64286.7109375 68.34469604492188 45060.5 69.06997680664062 52409.7109375 70.06250762939453 67323.1484375 70.06280517578125 104291.0546875 70.06514739990234 25206478.0 70.06795501708984 62442.6796875 70.06854248046875 56062.125 70.08061981201172 48909.73046875 71.08551788330078 131832.859375 71.86848449707031 47116.69140625 77.88849639892578 52949.75390625 79.51020812988281 49771.10546875 81.0699462890625 61050.015625 81.43338775634766 47262.796875 85.7153091430664 60060.6875 86.09651947021484 72896.671875 90.36906433105469 48299.55859375 94.38189697265625 56649.3359375 94.4085693359375 48358.0703125 95.08570098876953 69283.1328125 98.09652709960938 250270.15625 110.18318939208984 54137.0625 126.49809265136719 46820.8984375 131.56317138671875 49448.33203125 137.75698852539062 50874.36328125 139.56471252441406 43952.2578125 144.97296142578125 51893.5859375 155.0814666748047 59500.3359375 173.09219360351562 1029116.9375 182.9270782470703 70009.859375 191.62767028808594 46678.30078125 196.62005615234375 47824.35546875 259.8696594238281 47889.50390625 264.2690124511719 54819.32421875 285.48370361328125 59798.13671875 332.37109375 52451.41796875 338.4065246582031 64242.84765625 354.92449951171875 56661.96875 364.3576965332031 2586368.5 392.35272216796875 1602009.25 467.3846435546875 430057.65625 467.4205322265625 160760.1875 491.6779479980469 51538.16015625 494.38262939453125 45873.95703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZI PEPMASS=467.384274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h22-23,25,30H,4-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t22-,23+,25-/m0/s1 INCHIAUX=SVCAXWXVRWEKPM-ARNLJNQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZI SCANS=3907 ADDUCT=[M-H2O+H]+ EXACTMASS=484.38762 FORMULA=C27H52N2O5 SPLASH=splash10-014i-6200900000-ea5e6c1f1aebd714e77e MS2_EXPLAINED_INTENSITY=0.4912 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.91232681274414 13998.7177734375 50.99919509887695 14848.49609375 51.00366973876953 16267.1435546875 51.68292999267578 16212.7705078125 51.93172836303711 334228.875 55.054290771484375 73010.890625 56.0495491027832 639624.3125 57.03356170654297 161190.75 57.069950103759766 505511.875 58.063873291015625 17243.654296875 58.064090728759766 26420.3203125 58.06520462036133 994493.6875 58.265560150146484 13350.765625 59.04917907714844 33127.890625 62.549129486083984 17378.884765625 63.121952056884766 13883.2900390625 65.30078125 13811.4169921875 67.05430603027344 142625.78125 68.04956817626953 14458.787109375 69.06993865966797 111813.328125 70.02873229980469 23032.345703125 70.06520080566406 773471.0625 71.06046295166016 24355.40625 71.0855941772461 231405.5 71.81963348388672 16999.927734375 71.92205047607422 14559.3828125 72.04450988769531 23380.962890625 72.06825256347656 74080.0 74.06010437011719 79322.8984375 75.04413604736328 74034.6171875 78.75334930419922 14335.1767578125 81.06993103027344 139824.875 82.06520080566406 248855.796875 83.06043243408203 26720.900390625 83.0855484008789 60451.96484375 84.0444564819336 538258.9375 84.08088684082031 149249.28125 84.08248901367188 21344.380859375 85.1011962890625 101294.453125 86.06005859375 29353.310546875 88.03936767578125 82042.6484375 88.07575988769531 71968.796875 90.05501556396484 88591.3984375 93.06986236572266 19258.01953125 95.0855941772461 160558.6875 97.1012191772461 51069.24609375 99.09178924560547 155377.109375 102.05504608154297 52802.81640625 109.1012954711914 46091.3359375 110.06018829345703 98726.875 112.07582092285156 85489.328125 116.0707778930664 483968.75 126.7646713256836 17233.609375 127.08670806884766 123431.9765625 127.34130859375 15463.6259765625 128.0707244873047 41153.23046875 130.05003356933594 807387.25 130.05325317382812 27999.310546875 140.96678161621094 13531.1591796875 145.09732055664062 34063.66796875 155.08175659179688 34663.56640625 156.0655059814453 24461.83203125 173.09225463867188 832151.0 187.3450164794922 15915.96875 207.45033264160156 14347.7666015625 267.05560302734375 13084.0166015625 274.97686767578125 13246.2021484375 291.6003723144531 13219.775390625 306.315185546875 18204.123046875 322.34722900390625 58984.8984375 334.3467712402344 14032.5087890625 337.0614929199219 15152.8203125 337.7196960449219 14130.189453125 350.330810546875 8654.0908203125 350.3420104980469 422519.21875 352.3213806152344 216186.125 366.33721923828125 15656.421875 396.3458251953125 14994.734375 403.8846130371094 16727.89453125 421.37890625 72378.7265625 423.35882568359375 27169.283203125 449.3743896484375 49384.0 467.34002685546875 45832.78515625 467.3846435546875 8938204.0 467.4207458496094 28808.927734375 467.4284973144531 53297.00390625 468.3879699707031 102048.5078125 473.9693298339844 15629.7109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZJ PEPMASS=547.410034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZJ SCANS=4019 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00dj-8901040000-a1467b840dd41c82d77f MS2_EXPLAINED_INTENSITY=0.7391 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82481384277344 46511.453125 60.965370178222656 9885.318359375 69.1241455078125 10287.3330078125 70.06514739990234 1708807.5 70.06673431396484 20685.8046875 70.06694793701172 11684.61328125 70.94998931884766 8587.4658203125 71.08557891845703 15349.671875 72.08081817626953 38206.1015625 73.08415985107422 13654.248046875 76.0216064453125 22200.91015625 77.6341781616211 9446.83203125 81.06986999511719 12713.5400390625 83.06039428710938 14217.9609375 86.42847442626953 9385.853515625 91.05425262451172 149274.3125 95.0491943359375 35789.0546875 95.08567810058594 12396.6279296875 107.96176147460938 10312.935546875 110.0713882446289 179943.75 119.04920196533203 145763.390625 123.04415130615234 160929.84375 123.95726776123047 9197.8388671875 130.27267456054688 8995.0302734375 133.13644409179688 10890.1015625 136.07579040527344 552698.625 140.31649780273438 8936.6298828125 140.91122436523438 10249.810546875 147.04405212402344 50629.79296875 149.51797485351562 10149.126953125 149.79135131835938 11316.4970703125 156.07684326171875 94709.9765625 165.05471801757812 268921.125 180.95411682128906 9278.4697265625 182.0812530517578 693262.375 183.41404724121094 9241.6279296875 235.11924743652344 29563.728515625 253.11834716796875 13062.435546875 253.1298065185547 26526.6953125 258.2762756347656 10024.1787109375 290.98828125 10417.69140625 314.6000061035156 9549.1083984375 338.34246826171875 22832.12890625 364.3572692871094 88290.0078125 366.3367004394531 175329.953125 392.3522033691406 93707.765625 436.9275207519531 10919.048828125 448.143310546875 8901.2763671875 478.1355285644531 12123.40234375 512.5850219726562 9638.90234375 529.4112548828125 39666.32421875 547.392822265625 13857.43359375 547.421875 1016708.9375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZK PEPMASS=547.410468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZK SCANS=4243 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-3900010000-6e9125c132f7b8b11667 MS2_EXPLAINED_INTENSITY=0.9305 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.171077728271484 10185.0654296875 58.316925048828125 10562.44140625 58.82239532470703 17071.921875 60.043155670166016 19898.3984375 60.04442596435547 1255196.875 60.04563903808594 20344.138671875 60.045841217041016 10828.494140625 61.573402404785156 11746.619140625 62.2097053527832 11682.439453125 63.833229064941406 12445.154296875 67.05426025390625 13961.6826171875 68.63953399658203 9506.736328125 68.77802276611328 11850.4453125 69.06999206542969 17123.1484375 70.06515502929688 367901.8125 71.08555603027344 40845.43359375 73.85810852050781 11294.07421875 76.63922119140625 10639.0498046875 79.05416107177734 15268.4208984375 81.06993865966797 26748.505859375 84.08078002929688 20076.8046875 85.10124969482422 32004.42578125 87.70819854736328 10979.6728515625 90.73556518554688 10713.4912109375 91.05432891845703 41002.87890625 93.0699234008789 49011.8125 93.64157104492188 10006.224609375 94.1836166381836 12947.0888671875 95.04911804199219 12651.5322265625 95.0855712890625 35851.49609375 98.09654998779297 17416.818359375 100.91567993164062 9869.873046875 102.60807800292969 11313.1240234375 103.0542984008789 258421.734375 107.04925537109375 48817.47265625 110.0714111328125 29653.197265625 110.51211547851562 10024.943359375 112.43346405029297 11465.517578125 112.46131134033203 9877.8193359375 116.0344009399414 26633.400390625 118.0652084350586 13238.5078125 120.07506561279297 17116.51171875 120.08087921142578 3329664.5 120.08656311035156 13610.2939453125 121.08426666259766 13031.5712890625 131.049072265625 68470.453125 132.08087158203125 23530.2265625 138.297119140625 9922.2626953125 144.08078002929688 102662.0234375 146.060302734375 13832.12109375 149.0596923828125 33268.8046875 150.05902099609375 11637.494140625 156.07676696777344 22636.8515625 162.09133911132812 25337.22265625 166.08633422851562 1362670.875 166.09130859375 18590.462890625 172.07577514648438 28059.2109375 177.09971618652344 10423.25390625 188.1851348876953 11634.83984375 189.102294921875 23594.037109375 193.01332092285156 17877.65625 207.11297607421875 65834.0078125 232.62379455566406 9923.8427734375 235.10784912109375 79146.734375 239.29490661621094 12421.3603515625 246.9456024169922 12343.7734375 253.1182861328125 63114.1640625 324.6647644042969 11860.482421875 336.3263244628906 30005.796875 339.7630615234375 12038.0625 352.3214416503906 24865.1484375 354.33648681640625 50436.53125 356.9332580566406 11781.2509765625 364.3577880859375 13912.2939453125 382.3316955566406 234282.0625 392.2799377441406 12601.0302734375 392.3520812988281 20235.013671875 414.3739318847656 29097.076171875 442.36871337890625 29415.443359375 451.1995849609375 10365.5849609375 515.5905151367188 12061.1318359375 529.39990234375 452355.125 547.3723754882812 11384.82421875 547.421630859375 136407.453125 550.77490234375 12378.6298828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZL PEPMASS=547.410461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZL SCANS=4183 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00b9-5701090000-3299eae897122aaf2d5f MS2_EXPLAINED_INTENSITY=0.8902 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.05256652832031 8158.96923828125 58.82238006591797 82215.1484375 60.04444122314453 291292.5625 60.82477951049805 10173.4521484375 63.09857940673828 6786.76708984375 67.05428314208984 19562.82421875 68.84736633300781 6525.0048828125 69.06993865966797 14307.974609375 70.02884674072266 11950.6416015625 70.06517028808594 437304.625 71.08554077148438 19029.501953125 72.19808959960938 6997.71044921875 74.06005096435547 44205.828125 75.12179565429688 5901.021484375 77.32159423828125 6569.91650390625 77.73617553710938 7246.41943359375 81.06993103027344 24802.443359375 83.0603256225586 8586.7529296875 83.97392272949219 8307.2109375 84.0808334350586 38336.1796875 91.05423736572266 33948.66796875 92.5843505859375 6929.1875 93.0699234008789 24609.490234375 95.0604019165039 7595.1015625 95.08555603027344 21233.951171875 96.04439544677734 10296.2568359375 96.14480590820312 7232.2275390625 98.09651184082031 46056.5859375 101.52725982666016 6790.11181640625 103.0542984008789 78259.03125 104.05264282226562 7284.2958984375 105.07005310058594 11170.0859375 107.04931640625 12317.1953125 110.0714111328125 71359.5625 115.05447387695312 8264.0517578125 117.07003784179688 11506.7529296875 120.08091735839844 818722.625 122.24581146240234 7045.80712890625 128.0494384765625 11787.173828125 129.0699005126953 12782.4765625 130.0652313232422 18193.5 131.0492706298828 17998.33203125 132.08091735839844 66543.453125 132.9472198486328 6518.65234375 139.06369018554688 6838.97900390625 144.0808868408203 161472.578125 146.06015014648438 68360.5390625 149.05978393554688 7413.7958984375 152.05435180664062 7179.16015625 152.45785522460938 6789.69189453125 153.01145935058594 7453.33203125 154.06532287597656 7981.15087890625 156.07681274414062 17812.1640625 160.07554626464844 7838.6708984375 161.107421875 21365.2734375 162.09141540527344 14809.2607421875 163.79690551757812 7542.16015625 166.0863494873047 147959.484375 172.07569885253906 60661.26171875 179.6106719970703 6492.810546875 189.10232543945312 14724.9560546875 193.0132598876953 12282.5146484375 207.11318969726562 19680.412109375 218.13096618652344 6681.8955078125 235.10792541503906 19527.15234375 253.11843872070312 11210.833984375 253.12892150878906 8204.3046875 256.3041687011719 7002.232421875 277.5430908203125 7334.73583984375 305.13897705078125 11870.8095703125 308.33111572265625 24843.517578125 336.3263854980469 122407.6328125 336.9356384277344 8665.78515625 350.60888671875 7115.2412109375 352.3211669921875 58337.6328125 354.33807373046875 8111.71142578125 362.845458984375 6045.0478515625 364.3578796386719 19507.2578125 382.3324279785156 18865.822265625 392.3525085449219 13124.37890625 451.61932373046875 6972.79638671875 483.39471435546875 32642.36328125 529.4002075195312 1861834.625 530.4041137695312 36853.67578125 547.3880004882812 53803.3671875 547.4219970703125 232618.34375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZM PEPMASS=547.41064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZM SCANS=4293 ADDUCT=[M+H]+ EXACTMASS=546.40327 FORMULA=C32H54N2O5 SPLASH=splash10-00di-1900000000-533459ec57d3aa4c55af MS2_EXPLAINED_INTENSITY=0.8797 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.822383880615234 9742.28515625 58.99498748779297 11185.0849609375 60.044464111328125 150200.359375 61.0106315612793 13007.6474609375 64.92648315429688 9274.580078125 70.02882385253906 10499.8330078125 70.065185546875 333475.0625 70.06703186035156 9745.265625 70.37308502197266 8227.97265625 70.53752136230469 8645.57421875 71.0855941772461 18809.19921875 71.89241790771484 8392.8232421875 76.02162170410156 78713.0234375 79.05420684814453 8315.712890625 81.0699691772461 18608.9609375 81.72799682617188 8060.6123046875 81.79053497314453 8301.23046875 83.08555603027344 10243.763671875 91.05430603027344 42711.984375 91.85234832763672 9783.6435546875 93.06993103027344 72558.40625 95.04926300048828 20987.255859375 95.08558654785156 13120.11328125 95.48176574707031 9570.857421875 96.33501434326172 9882.7744140625 96.62139892578125 11597.03125 96.8463363647461 8826.30078125 98.2117691040039 7452.7373046875 100.00039672851562 11985.388671875 100.08527374267578 8523.4609375 102.05513763427734 10167.9248046875 103.05433654785156 235297.640625 104.05298614501953 33683.65234375 105.99471282958984 7445.9287109375 106.04994201660156 45293.08984375 110.07141876220703 39504.49609375 116.03437042236328 27144.63671875 120.08089447021484 4012602.0 120.08592224121094 14002.853515625 120.0865707397461 10622.884765625 121.0843505859375 13994.7177734375 133.03189086914062 28938.734375 135.05767822265625 8349.7734375 136.15869140625 7750.10595703125 137.89166259765625 8659.90234375 144.0810546875 14986.890625 149.67860412597656 10606.5341796875 150.0584716796875 119917.328125 156.0769805908203 11933.955078125 166.08633422851562 113465.7265625 176.11453247070312 10523.73046875 180.9750213623047 9906.427734375 184.00970458984375 8880.6591796875 207.1127471923828 11057.068359375 235.1079864501953 99134.5625 253.11856079101562 13802.1630859375 271.9085388183594 9724.0517578125 281.05126953125 10988.83203125 298.673828125 8979.115234375 306.59722900390625 8736.65625 364.358154296875 30220.984375 370.15203857421875 8336.748046875 382.3322448730469 22831.6171875 392.3521728515625 16926.1328125 398.308837890625 18134.763671875 414.355712890625 11494.412109375 414.373291015625 180151.296875 422.015869140625 9047.8046875 442.36846923828125 136208.921875 443.8841857910156 9781.0771484375 502.1513977050781 8453.720703125 529.4000854492188 271089.53125 547.4220581054688 191270.25 564.3199462890625 10011.349609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZN PEPMASS=483.415649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h23-24,26H,5-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=LXQHVDGIUQPTSK-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZN SCANS=4382 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0019-9601000000-984c5c35bdf418e746d3 MS2_EXPLAINED_INTENSITY=0.9627 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.70619201660156 38453.87890625 55.054256439208984 137825.0 57.069915771484375 993668.625 66.53092193603516 41383.03515625 67.05426025390625 370412.5625 69.06993103027344 1163485.25 69.45199584960938 36383.48046875 70.0580825805664 43940.203125 70.06519317626953 164223.765625 71.06849670410156 81808.125 71.0855712890625 756501.5 71.41613006591797 40010.53515625 75.05532836914062 367383.375 80.32588195800781 34545.42578125 81.06989288330078 494805.34375 81.16231536865234 37353.93359375 83.08550262451172 238223.15625 85.10118103027344 468412.875 86.0921630859375 44625.06640625 86.096435546875 14184334.0 86.09967041015625 65808.515625 88.470458984375 37785.08984375 89.14176940917969 37025.59375 89.8178482055664 39803.16796875 91.20244598388672 38971.921875 95.08558654785156 719505.1875 97.10128021240234 263207.1875 109.10127258300781 294115.46875 109.25747680664062 43235.04296875 111.11687469482422 36306.55859375 117.64810943603516 35165.78125 123.11699676513672 99057.3203125 125.13241577148438 45186.09765625 130.8088836669922 37968.203125 132.10202026367188 9490936.0 137.50033569335938 37871.8828125 139.1625518798828 46225.3828125 143.11801147460938 2051030.125 143.1210174560547 27587.119140625 144.07571411132812 37228.19140625 144.08108520507812 40400.58203125 147.9295196533203 39746.9609375 150.95074462890625 35153.00390625 156.67034912109375 39358.21484375 171.11293029785156 287896.34375 181.3646697998047 35960.69140625 189.1234893798828 1218647.625 196.0699920654297 32145.615234375 206.75888061523438 36543.390625 227.3871612548828 46878.98046875 275.94293212890625 43019.54296875 276.5591735839844 39796.6015625 277.2887268066406 66083.453125 295.29962158203125 535159.0 305.212890625 35846.3984375 324.32635498046875 993270.5625 331.45794677734375 37935.109375 352.3211669921875 1973800.75 380.5563049316406 33662.52734375 455.86712646484375 37975.3203125 456.37384033203125 43411.8671875 465.4059753417969 73671.953125 483.39581298828125 69408.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZO PEPMASS=625.512107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Arg-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C32H64N8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(41)39-26(21-19-24-37-31(33)34)29(42)40-27(30(43)44)22-20-25-38-32(35)36/h26-27H,2-25H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,33,34,37)(H4,35,36,38)/t26-,27-/m0/s1 INCHIAUX=MROAOUNLGZUPKN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZO SCANS=2643 ADDUCT=[M+H]+ EXACTMASS=624.50505 FORMULA=C32H64N8O4 SPLASH=splash10-004i-5500009000-a4f39c7400f0359f5db5 MS2_EXPLAINED_INTENSITY=0.591 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05433654785156 90026.703125 67.24458312988281 36868.4609375 67.50037384033203 69533.3984375 68.04951477050781 78620.6875 69.0699234008789 42075.04296875 69.50159454345703 695078.75 70.06269836425781 43602.80859375 70.06306457519531 84694.5703125 70.06517791748047 7844985.5 71.04920959472656 379858.15625 71.08560943603516 109277.0703125 72.08084106445312 727389.6875 81.06986999511719 58272.0078125 82.06513977050781 57953.04296875 83.08560180664062 75277.3671875 83.9170913696289 38753.51953125 84.08080291748047 241277.40625 85.07601165771484 127356.6015625 85.1012191772461 99236.546875 88.07575225830078 77353.921875 92.2756118774414 36715.66015625 95.06046295166016 456823.0625 95.08561706542969 146784.15625 97.07610321044922 556155.75 98.06013488769531 256165.390625 99.01890563964844 41051.40234375 99.04415130615234 67159.53125 99.09165954589844 69857.03125 102.97655487060547 36845.75 104.03536987304688 36367.49609375 108.29804229736328 43420.0 109.10160827636719 41703.7578125 112.08707427978516 2327328.75 113.0710678100586 168848.8125 114.10272216796875 658293.75 115.08673858642578 1603809.875 116.06851959228516 28015.921875 116.07075500488281 1269244.875 116.0733642578125 67251.0546875 119.66980743408203 42833.38671875 124.08677673339844 60112.7890625 125.66015625 38331.1640625 128.39608764648438 38126.3515625 129.1024169921875 131143.296875 130.09764099121094 782709.75 133.09725952148438 51089.2890625 140.0819854736328 144942.140625 142.80825805664062 37753.578125 154.73904418945312 41054.6875 157.10845947265625 286267.875 158.09255981445312 959870.6875 175.1190948486328 3184834.0 176.11842346191406 50451.671875 177.1023712158203 213107.953125 194.1287841796875 46780.57421875 201.09841918945312 63865.67578125 219.12423706054688 87625.671875 227.3873748779297 39818.53125 231.91831970214844 38522.109375 236.15065002441406 84583.875 237.1345977783203 69513.4140625 238.11883544921875 54083.61328125 246.3517608642578 34980.54296875 254.1613311767578 133346.734375 263.66259765625 38785.16015625 268.8626403808594 44152.86328125 286.7146301269531 41491.1953125 291.7946472167969 40139.40625 297.1669921875 36054.83984375 312.3262023925781 309253.96875 314.10150146484375 40178.3046875 321.1329040527344 40885.0546875 366.1679992675781 39300.66015625 390.38494873046875 123187.0859375 406.37982177734375 144565.765625 409.37921142578125 71133.53125 410.3634033203125 151937.296875 434.3736267089844 40071.015625 451.40045166015625 292582.125 468.42694091796875 47750.67578125 469.4114685058594 1108078.875 503.9286193847656 38231.67578125 565.4801635742188 197850.203125 569.5003051757812 96633.46875 583.490478515625 188646.734375 607.501953125 1135784.0 608.4852905273438 243488.21875 625.4456787109375 110108.8125 625.5125732421875 17439328.0 626.5152587890625 407400.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZP PEPMASS=583.453967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C30H58N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(38)35-24(20-19-22-34-30(32)33)28(39)36-25(29(40)41)23-26(31)37/h24-25H,2-23H2,1H3,(H2,31,37)(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t24-,25-/m0/s1 INCHIAUX=LPQGVXUDNKNUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZP SCANS=3036 ADDUCT=[M+H]+ EXACTMASS=582.44687 FORMULA=C30H58N6O5 SPLASH=splash10-001i-6400090000-c3e293c135d790321a32 MS2_EXPLAINED_INTENSITY=0.5225 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.27351379394531 73626.828125 64.64659881591797 68784.7265625 64.82844543457031 1385573.5 67.0542984008789 398527.0 67.11422729492188 73981.9296875 68.04947662353516 166575.0 68.49553680419922 75094.796875 69.06996154785156 138674.203125 69.75013732910156 78793.5703125 70.02881622314453 1322413.875 70.065185546875 8181973.0 71.04922485351562 618105.5625 71.08560180664062 557642.125 72.08082580566406 669014.5625 81.0699234008789 369111.5625 82.4790267944336 86834.2109375 83.08560943603516 204170.90625 83.23635864257812 84118.1640625 84.04444122314453 165329.84375 84.08084869384766 255680.65625 85.03970336914062 81930.4453125 85.07601165771484 144537.8125 85.1012191772461 300090.65625 87.05361938476562 152709.421875 87.05535125732422 4298541.0 87.05677032470703 54164.87890625 87.05713653564453 90649.8515625 88.03937530517578 2126465.0 88.07574462890625 161362.078125 89.11382293701172 81127.484375 90.40986633300781 94852.1015625 95.06047058105469 881560.125 95.08565521240234 431403.8125 95.84184265136719 83353.46875 96.04448699951172 111178.71875 97.07605743408203 391099.5625 97.1011734008789 121450.2421875 98.0238265991211 472187.8125 98.06011199951172 122018.9609375 102.20185089111328 84489.8046875 109.10133361816406 258116.46875 110.02376556396484 293756.21875 110.0714340209961 477905.9375 112.08705139160156 1111231.875 112.74064636230469 72358.2421875 113.0710678100586 140828.59375 114.10272979736328 467008.625 115.05036926269531 406509.5625 115.08673095703125 851092.25 116.07077026367188 1726983.25 119.81755065917969 71476.5625 124.03935241699219 102643.9140625 125.07091522216797 123910.1484375 129.1023712158203 112018.7265625 130.09768676757812 624381.5 141.0660400390625 105844.4140625 143.0817413330078 106016.9921875 144.0657196044922 182462.984375 150.05517578125 397471.40625 150.7495574951172 82842.5 151.0868682861328 221652.78125 152.07061767578125 170859.34375 157.07199096679688 179810.546875 157.10850524902344 93998.7890625 158.09255981445312 1063320.25 161.09230041503906 202996.984375 165.81439208984375 89474.7109375 165.94131469726562 87513.0 168.50537109375 71093.4921875 170.0924530029297 91002.34375 171.07679748535156 85986.4296875 172.38876342773438 85421.1875 175.1142578125 146198.578125 175.11912536621094 3079467.25 180.97438049316406 81630.046875 184.1079559326172 99995.0546875 185.09219360351562 112715.8671875 192.0770263671875 153632.046875 194.09255981445312 122110.53125 195.07655334472656 362068.71875 196.06045532226562 671011.9375 196.07188415527344 1308553.625 209.10336303710938 108532.0859375 210.08770751953125 174359.53125 212.10333251953125 243771.328125 213.087158203125 496403.65625 221.6890869140625 80773.8046875 224.781494140625 100262.953125 237.0984344482422 176356.078125 238.08224487304688 368230.03125 255.10894775390625 382420.21875 268.36883544921875 81102.7109375 272.1356201171875 286775.6875 312.3263244628906 280331.625 409.3430480957031 159285.71875 465.57928466796875 91405.4296875 503.99615478515625 76537.171875 549.4025268554688 111846.6953125 565.444580078125 402033.375 566.4275512695312 278398.53125 583.4544677734375 34206396.0 584.4575805664062 297067.8125 603.6233520507812 86421.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZQ PEPMASS=584.437866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZQ SCANS=3147 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-6500090000-33a35ab9ed41715bb90e MS2_EXPLAINED_INTENSITY=0.5478 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.09040832519531 46670.57421875 64.26066589355469 45113.359375 64.93773651123047 847762.875 65.65240478515625 47561.234375 65.71858978271484 51735.26171875 67.05421447753906 232450.53125 69.06990051269531 109361.1328125 70.0287857055664 377613.53125 70.0651626586914 6075248.0 71.04918670654297 470429.0625 71.06848907470703 80705.484375 71.08558654785156 421703.75 72.08080291748047 464066.84375 72.52804565429688 59497.54296875 74.44200897216797 48898.05859375 75.61133575439453 47037.7734375 76.42960357666016 42590.6484375 77.16975402832031 47354.3828125 79.93744659423828 51658.48046875 81.06982421875 169601.609375 83.08552551269531 97275.6640625 84.04434204101562 103102.5625 84.08078002929688 209904.5625 85.07601165771484 74914.796875 85.10114288330078 168195.71875 85.2586669921875 62291.7265625 87.05522918701172 81004.2578125 88.03752899169922 106709.1640625 88.03933715820312 3349467.75 95.0604019165039 353159.15625 95.08556365966797 337365.96875 97.07611846923828 337428.65625 97.10124969482422 89505.984375 98.03502655029297 248191.0 98.06016540527344 87250.3125 99.091796875 61608.515625 102.05484008789062 68679.703125 110.07135009765625 61246.33203125 112.0870361328125 989641.6875 113.07102966308594 124696.3515625 114.10271453857422 372546.6875 115.08670806884766 743440.875 116.07073974609375 1799064.625 123.11688995361328 80227.1328125 125.0709228515625 71824.671875 130.09762573242188 705713.3125 133.06082153320312 133798.265625 133.09716796875 75312.53125 138.06642150878906 52562.1171875 140.0457000732422 62096.734375 141.06600952148438 123247.7734375 141.36802673339844 46550.89453125 141.78260803222656 48013.34375 144.10179138183594 95047.9296875 150.05502319335938 83314.328125 152.0704803466797 62659.578125 157.1084747314453 103285.296875 158.0561065673828 348719.03125 158.09249877929688 1297216.375 161.12860107421875 51491.0625 170.08096313476562 81857.953125 175.11903381347656 3047631.5 195.07623291015625 92848.9453125 196.06056213378906 149735.125 196.07183837890625 567906.5 196.26214599609375 50471.5546875 196.31747436523438 49627.87109375 207.9794921875 50386.390625 213.0873565673828 77571.9765625 221.08602905273438 60933.5 231.09742736816406 119186.375 238.08230590820312 170952.953125 255.10902404785156 122232.9296875 273.1192932128906 110045.4921875 290.1457824707031 61119.41015625 295.7528991699219 54745.7578125 355.9174499511719 49284.375 359.8552551269531 50710.6015625 410.32666015625 104376.9140625 452.40472412109375 75027.0703125 491.61029052734375 54476.1171875 522.86962890625 59150.515625 566.4273681640625 173859.359375 584.4378051757812 19827710.0 585.4415893554688 182413.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZR PEPMASS=584.438171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZR SCANS=3196 ADDUCT=[M+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-001i-7400090000-9e9afa058f5c45fd83d4 MS2_EXPLAINED_INTENSITY=0.5655 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.07275390625 33003.30859375 62.35028076171875 30367.216796875 63.433292388916016 33624.40234375 64.93778991699219 588045.625 67.05431365966797 118384.703125 67.7231674194336 28961.537109375 68.04955291748047 96862.96875 69.07001495361328 99647.515625 70.02881622314453 116651.9609375 70.06517791748047 5460450.5 71.0491943359375 320233.25 71.0855941772461 261529.03125 71.46171569824219 36245.890625 72.0808334350586 508868.625 74.02375793457031 75101.4140625 78.42426300048828 35132.2421875 81.06993865966797 149014.390625 82.06521606445312 38783.6171875 83.0855941772461 104218.109375 84.04444122314453 111190.3203125 84.07955932617188 21108.43359375 84.08082580566406 1441772.75 85.07609558105469 165722.390625 85.10124969482422 102300.8203125 87.0552978515625 50774.12109375 87.09325408935547 35317.64453125 88.03936004638672 805729.3125 88.07575988769531 89952.109375 95.06045532226562 441258.15625 95.0855712890625 199893.6875 96.04448699951172 42611.0078125 96.08088684082031 40670.92578125 97.07611846923828 371568.25 98.02372741699219 41384.3203125 98.03502655029297 58729.44140625 98.06017303466797 160517.0625 99.04412841796875 43128.6484375 102.05497741699219 50559.59375 109.1012954711914 76894.734375 109.28966522216797 29147.96484375 112.08706665039062 1653767.25 113.07112884521484 109394.53125 114.10277557373047 302133.1875 115.08675384521484 728990.9375 116.07077026367188 636427.0625 120.49373626708984 29822.7265625 121.82573699951172 27706.841796875 123.11701202392578 55391.09765625 123.19575500488281 28666.986328125 124.075927734375 40656.33984375 129.10240173339844 770359.9375 130.09768676757812 321575.90625 131.2324981689453 29775.578125 134.0450439453125 36961.66796875 139.51715087890625 30424.21484375 140.08201599121094 109205.453125 141.06594848632812 47784.09765625 150.0550537109375 56677.125 157.1086883544922 41361.85546875 158.05616760253906 102537.8828125 158.09255981445312 603754.5 161.12864685058594 86942.6640625 162.0762176513672 62617.6640625 164.2034454345703 33583.23828125 168.06585693359375 93323.5703125 175.11912536621094 865271.8125 181.5201873779297 33311.21875 181.81089782714844 32757.1875 189.55996704101562 30854.8671875 195.07662963867188 58251.20703125 196.06069946289062 80070.875 196.07177734375 170369.546875 214.07093811035156 38376.41796875 228.1701202392578 29426.486328125 230.11349487304688 56710.94140625 231.0974578857422 70465.359375 238.08238220214844 82337.9296875 255.1096649169922 31764.37890625 256.09326171875 36512.1328125 273.1197204589844 195928.9375 290.14599609375 38258.56640625 312.3268737792969 262609.03125 314.44952392578125 36981.5859375 324.51068115234375 34285.94140625 406.3797302246094 59843.73046875 410.3634338378906 76402.0703125 423.39520263671875 214659.328125 428.0750427246094 36864.26171875 434.3742980957031 96753.671875 451.4007568359375 419833.59375 460.9482116699219 33333.12890625 469.4117431640625 318315.71875 477.69110107421875 35594.94921875 566.42724609375 86971.296875 584.377685546875 78795.03125 584.4381713867188 14401726.0 585.3671875 30906.240234375 585.4419555664062 208236.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZS PEPMASS=566.427673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H57N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)34-24(20-19-22-33-30(31)32)28(39)35-25(29(40)41)23-27(37)38/h24-25H,2-23H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)(H4,31,32,33)/t24-,25-/m0/s1 INCHIAUX=YJQSIVIVFAGHLF-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZS SCANS=3394 ADDUCT=[M-H2O+H]+ EXACTMASS=583.43088 FORMULA=C30H57N5O6 SPLASH=splash10-03xr-3900150000-fa0f5c1884926b503054 MS2_EXPLAINED_INTENSITY=0.6532 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05569076538086 18467.9140625 62.93345642089844 38952.734375 62.93660354614258 73903.8046875 63.56789016723633 9170.810546875 65.37799835205078 10025.5830078125 67.0543212890625 28691.42578125 68.04955291748047 24610.51171875 69.06991577148438 17423.720703125 70.02879333496094 138715.90625 70.06517028808594 94918.7890625 71.0492172241211 122479.5859375 71.08557891845703 53865.39453125 81.04476928710938 27167.701171875 81.06986236572266 26253.236328125 83.06041717529297 366121.1875 83.08562469482422 17596.421875 84.0637435913086 63545.79296875 85.10122680664062 29073.4453125 87.09182739257812 9820.03515625 88.039306640625 14860.916015625 88.86105346679688 11172.3203125 91.07628631591797 9155.7919921875 93.04478454589844 277142.625 94.04816436767578 46473.8828125 95.0604476928711 188624.78125 95.08560180664062 48239.84375 96.04448699951172 17108.71875 96.06385040283203 26564.046875 105.06999206542969 17793.396484375 109.1012954711914 24389.224609375 110.02378845214844 23039.951171875 110.0713882446289 2881840.75 110.0763168334961 14562.298828125 111.05548858642578 13880.63671875 111.06845092773438 101823.9765625 111.07054138183594 12385.591796875 111.07097625732422 11454.8876953125 111.07477569580078 616297.625 112.0870590209961 18883.716796875 115.05045318603516 41621.1953125 115.08680725097656 67743.9296875 116.07071685791016 12279.642578125 117.5554428100586 9700.248046875 124.0395736694336 27775.783203125 136.0872039794922 15201.384765625 138.06642150878906 13057.345703125 139.08685302734375 11573.9296875 146.44456481933594 10032.2841796875 150.05506896972656 89499.1796875 150.7004852294922 9711.2216796875 152.0706787109375 14773.8466796875 156.076904296875 138253.1875 157.0736846923828 12284.9345703125 157.08033752441406 37921.09765625 168.06539916992188 11383.845703125 182.7307586669922 9714.02734375 185.09205627441406 27012.427734375 189.2993621826172 10145.9365234375 195.0767822265625 22026.458984375 196.0604705810547 66457.421875 212.10308837890625 31190.361328125 213.08734130859375 80687.7265625 229.0513916015625 10399.306640625 248.4869842529297 9346.3173828125 253.09353637695312 11657.904296875 255.10903930664062 163746.0625 263.6163635253906 9614.1201171875 271.1041564941406 69524.7421875 272.1072692871094 15799.8291015625 307.03460693359375 11684.1728515625 363.6385803222656 10567.97265625 389.3726501464844 12354.404296875 397.5598449707031 12220.984375 404.36395263671875 54211.23828125 405.36737060546875 291149.40625 432.3589782714844 89005.4921875 433.3341369628906 14021.6259765625 433.36224365234375 507760.4375 434.3640441894531 11801.0751953125 548.3894653320312 84247.8828125 566.3994750976562 909141.0625 566.4282836914062 1585949.875 567.43115234375 25628.193359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZT PEPMASS=572.420203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZT SCANS=3553 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-7400090000-84473799e3c0d1b81ab6 MS2_EXPLAINED_INTENSITY=0.5674 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.60245895385742 111524.5859375 63.607460021972656 9971.017578125 66.3492660522461 6614.30810546875 67.05429077148438 36152.01171875 67.94519805908203 6620.59765625 68.04950714111328 29747.611328125 69.06990814208984 13632.6103515625 70.06517028808594 1214496.25 71.0491714477539 104050.296875 71.06851959228516 25556.900390625 71.0855712890625 68428.609375 72.08081817626953 115790.9453125 74.0600814819336 51313.9375 74.30722045898438 7037.79296875 75.06336212158203 11836.7373046875 76.02153015136719 23472.173828125 81.06986236572266 51162.8046875 83.06041717529297 25786.76953125 83.08557891845703 21805.330078125 84.04442596435547 106358.0234375 84.08081817626953 246046.546875 85.0478286743164 19159.89453125 85.0760498046875 40654.7109375 85.08419799804688 10498.7939453125 85.10123443603516 25270.787109375 86.00595092773438 17065.404296875 88.0757827758789 35950.71875 89.05977630615234 14131.97265625 93.81278991699219 7308.86376953125 94.40675354003906 6335.7587890625 95.06043243408203 116439.796875 95.08563995361328 39031.3359375 96.00594329833984 7736.02685546875 96.04447937011719 7784.06640625 97.07611846923828 77112.8125 97.10122680664062 9653.1591796875 97.37081909179688 8193.60546875 98.06005859375 27710.994140625 98.8642807006836 7229.0927734375 102.05500030517578 47852.64453125 104.05299377441406 8033.25390625 106.57349395751953 6778.986328125 109.1013412475586 18366.279296875 112.0870590209961 389460.09375 112.22254180908203 6200.986328125 112.98352813720703 6426.83349609375 113.07111358642578 30866.380859375 113.6256332397461 7904.14013671875 114.10264587402344 55364.578125 115.08673095703125 153855.953125 116.07073211669922 101202.6484375 119.57737731933594 6408.6123046875 129.10238647460938 159257.28125 130.04995727539062 15273.126953125 130.09762573242188 74141.9140625 130.1058349609375 9559.974609375 132.01156616210938 18112.888671875 133.086181640625 13524.1416015625 135.79598999023438 6424.48388671875 138.94273376464844 6602.5107421875 140.08193969726562 22481.572265625 147.07666015625 8589.380859375 148.0604248046875 13634.591796875 150.0585174560547 17873.84765625 156.06582641601562 7237.35888671875 158.092529296875 106626.3515625 166.4443359375 7730.28759765625 175.1190643310547 65865.5546875 175.6116180419922 6718.76708984375 176.12245178222656 10917.2705078125 195.57705688476562 7507.54052734375 202.05348205566406 16209.3955078125 204.34432983398438 7575.9775390625 219.07955932617188 7093.11376953125 221.09559631347656 7595.41796875 227.04876708984375 9067.787109375 244.07518005371094 9881.033203125 251.27249145507812 7924.796875 261.1018371582031 42405.06640625 268.5810241699219 6948.14404296875 278.1282958984375 8834.6015625 312.3262939453125 110430.8515625 332.0574645996094 6628.66015625 366.3369445800781 15577.4921875 367.34063720703125 21577.634765625 405.3838806152344 10260.455078125 406.37945556640625 23984.05859375 410.3632507324219 27027.08203125 423.3591613769531 13347.6083984375 423.39404296875 36511.98046875 434.3746337890625 24011.240234375 436.34100341796875 10028.2783203125 451.40069580078125 85363.4140625 469.4114990234375 110653.140625 530.7193603515625 8815.1259765625 554.4105834960938 12709.4228515625 555.3935546875 6981.375 572.3629150390625 12444.41015625 572.3739013671875 13162.7451171875 572.420654296875 2678905.25 572.4633178710938 282868.5 573.398681640625 62336.26953125 573.4246215820312 33472.20703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZU PEPMASS=572.420349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZU SCANS=3694 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-0udi-1902010000-4a4fa0195bd4a2174b5a MS2_EXPLAINED_INTENSITY=0.8454 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010677337646484 405156.875 63.602420806884766 117099.625 64.07394409179688 31175.482421875 70.06514739990234 580666.4375 71.0855484008789 62304.24609375 72.0889663696289 31952.35546875 74.0236587524414 60655.28125 74.06005859375 112376.40625 74.53640747070312 32422.841796875 76.02157592773438 339142.375 81.06990814208984 47284.58203125 82.0650863647461 34208.4921875 84.04437255859375 178864.15625 84.08079528808594 139626.765625 87.02635192871094 91057.09375 95.08560943603516 51782.76171875 95.62862396240234 36951.9375 96.59566497802734 35061.90234375 102.0549545288086 300916.3125 104.05293273925781 1511862.0 105.0562973022461 219718.953125 112.08698272705078 63210.90234375 115.0867691040039 47496.546875 116.07064056396484 94889.0234375 127.08683776855469 165018.59375 127.44312286376953 35484.83984375 128.09002685546875 34261.1484375 129.102294921875 96977.015625 130.0499725341797 183082.0625 133.03189086914062 1156481.625 134.03526306152344 174504.53125 134.97117614746094 35159.8671875 140.5567626953125 34695.84765625 150.0583953857422 5829643.5 151.05789184570312 98225.9296875 151.0616912841797 1024629.625 151.0653839111328 64616.46875 151.0817413330078 33447.1796875 152.0542755126953 44994.20703125 158.0923309326172 122192.21875 173.09213256835938 90675.84375 175.0901336669922 48443.5625 175.11907958984375 124243.21875 179.45094299316406 34117.546875 214.57235717773438 35508.1640625 221.0955352783203 147900.90625 229.8050537109375 32300.587890625 250.21231079101562 44987.8203125 325.8338928222656 38480.171875 338.34234619140625 95477.8984375 339.3455810546875 162060.609375 352.3626708984375 34967.30859375 366.33685302734375 898347.3125 367.34027099609375 1931189.5 396.5733642578125 32042.109375 423.3966369628906 35232.12109375 451.56781005859375 32332.875 461.8056945800781 34615.4609375 468.3876647949219 295607.78125 509.822998046875 38500.625 516.3903198242188 67449.453125 518.2552490234375 41704.82421875 538.4326171875 43490.80078125 547.1942749023438 41756.3125 572.4203491210938 2273337.5 572.463134765625 68488.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZV PEPMASS=572.420471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H57N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(35)33-24(20-19-22-32-29(30)31)27(36)34-25(23-39)28(37)38/h24-25,39H,2-23H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FKDVKZUOIXVRKN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZV SCANS=2472 ADDUCT=[M+H]+ EXACTMASS=571.41313 FORMULA=C29H57N5O4S SPLASH=splash10-00di-8600190000-7718004181fd0260ebcf MS2_EXPLAINED_INTENSITY=0.5981 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.60245895385742 19779.076171875 67.0542221069336 3805.10693359375 69.06991577148438 3748.106689453125 70.06515502929688 177718.453125 71.04916381835938 12751.8759765625 71.08554077148438 11661.078125 72.08084106445312 13444.2744140625 76.02153015136719 2845.319091796875 81.0699234008789 5337.13916015625 84.02147674560547 3222.08203125 84.04443359375 5359.3037109375 84.08081817626953 102024.9296875 85.0760269165039 6257.50634765625 85.10115814208984 6970.70458984375 86.0965576171875 5324.2412109375 87.04408264160156 4519.67578125 88.07571411132812 2873.236328125 89.05973815917969 15223.076171875 95.06044006347656 16394.740234375 95.0855712890625 6958.56201171875 97.07606506347656 10283.568359375 97.4116439819336 3140.183837890625 98.06015014648438 4190.05615234375 103.17892456054688 2862.250732421875 105.06987762451172 8100.8857421875 109.10135650634766 3567.478759765625 110.07130432128906 3362.567138671875 112.08705139160156 65878.1484375 113.0711441040039 6004.93359375 114.10264587402344 8991.630859375 115.08682250976562 23147.869140625 116.07073974609375 16130.7880859375 129.1024169921875 69834.6640625 130.0976104736328 11042.732421875 133.0860595703125 10235.09765625 157.10829162597656 3525.38525390625 158.09249877929688 25646.40625 159.09153747558594 4228.802734375 160.61346435546875 2808.944091796875 166.45437622070312 2998.461669921875 169.58140563964844 3093.666748046875 171.00338745117188 2783.26904296875 173.97906494140625 2851.24462890625 175.1191864013672 13874.4189453125 177.1122283935547 3844.25 177.47463989257812 2604.337890625 179.21865844726562 3342.291015625 180.5564727783203 2905.976318359375 183.0197296142578 2990.485595703125 192.46881103515625 2736.462890625 196.81463623046875 2842.786376953125 204.8597869873047 3057.410888671875 211.85476684570312 2909.61669921875 222.446533203125 3076.13134765625 256.26397705078125 13733.09765625 261.101806640625 4384.939453125 317.6854553222656 2932.573486328125 338.93359375 3257.552734375 346.9718017578125 3112.74365234375 350.3169250488281 3424.428955078125 354.30072021484375 7011.3974609375 378.3708190917969 3481.203125 395.3383483886719 13552.6455078125 400.54034423828125 3050.9697265625 413.3484191894531 24939.208984375 423.3954162597656 17463.23046875 433.1829528808594 2982.86181640625 443.8124694824219 3023.9013671875 490.2421569824219 3267.425048828125 516.357177734375 4440.39208984375 572.4205322265625 440237.5 572.4440307617188 13433.8515625 573.4239501953125 9095.7314453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZW PEPMASS=598.453304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C31H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)35-25(20-19-24-34-31(32)33)29(40)36-26(30(41)42)22-23-28(38)39/h25-26H,2-24H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-/m0/s1 INCHIAUX=SBYHKUFCHBBREC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZW SCANS=3191 ADDUCT=[M+H]+ EXACTMASS=597.44653 FORMULA=C31H59N5O6 SPLASH=splash10-0002-6400090000-2872f6832b57c73a1274 MS2_EXPLAINED_INTENSITY=0.5434 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.49507904052734 2571441.75 67.05426025390625 461108.9375 67.58103942871094 138041.9375 68.02848815917969 139801.09375 68.04949188232422 267862.96875 69.06996154785156 312297.90625 70.06517028808594 20625770.0 71.04920196533203 1246630.0 71.08558654785156 824717.0625 71.37496948242188 156046.046875 72.080810546875 1367859.375 73.18142700195312 149263.5 73.84444427490234 149708.140625 75.79008483886719 130574.7734375 79.85220336914062 137745.40625 81.06988525390625 746025.0 81.75235748291016 142410.078125 83.08567810058594 185267.1875 84.04277038574219 311187.0 84.04443359375 8348480.0 84.0461196899414 250133.90625 85.02848815917969 298112.9375 85.07601928710938 461694.09375 85.10123443603516 557165.0625 85.18292236328125 162289.203125 85.21437072753906 158393.140625 87.65718841552734 141577.703125 88.07581329345703 421849.34375 93.61711883544922 148956.34375 94.50457000732422 156313.734375 95.0604476928711 1429372.875 95.08564758300781 711286.1875 97.07605743408203 1186706.125 97.10124206542969 279715.25 98.06012725830078 789380.125 102.0550537109375 5302306.5 107.981201171875 132542.171875 109.10127258300781 492293.625 112.0870590209961 6501811.0 113.07105255126953 436564.46875 114.10272216796875 1692599.625 115.08673858642578 3108480.75 116.07076263427734 4252112.0 120.3600845336914 147071.421875 129.0661163330078 301322.59375 130.05003356933594 345315.53125 130.09762573242188 1804196.5 130.3250274658203 147553.09375 132.51617431640625 122411.453125 134.68521118164062 158671.84375 140.08201599121094 394697.90625 141.06614685058594 155610.734375 148.0604248046875 472657.65625 152.7732696533203 155268.828125 154.0612030029297 548743.5 154.08648681640625 147151.8125 158.09254455566406 3089277.25 159.07666015625 168255.75 175.1190948486328 4628005.5 178.0975799560547 180098.640625 181.09727478027344 291056.28125 182.93748474121094 141089.03125 183.11294555664062 185091.328125 206.09335327148438 196983.171875 220.77845764160156 150278.03125 224.1031951904297 286370.34375 224.8893585205078 119524.984375 227.102783203125 459320.65625 231.77108764648438 133874.0625 241.129638671875 207929.46875 242.2781219482422 134270.75 244.1295928955078 252536.546875 252.09780883789062 217077.125 256.5432434082031 138875.0625 282.6686096191406 163409.3125 287.1354064941406 954771.5 293.34210205078125 139573.171875 304.1632080078125 192395.1875 312.32635498046875 1066300.75 368.8452453613281 136231.25 394.7732849121094 154336.0625 406.3792724609375 390147.84375 410.36383056640625 845815.9375 425.5870666503906 174429.34375 434.375 345875.09375 451.400634765625 713626.1875 451.6827697753906 146961.09375 452.384765625 411390.15625 469.41143798828125 2169838.5 512.8491821289062 139982.6875 520.3475341796875 166187.625 539.4046020507812 136634.140625 556.7080078125 146749.46875 580.4439697265625 261280.1875 598.3922729492188 309407.4375 598.4041137695312 274163.96875 598.4539184570312 62668168.0 599.45703125 456683.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZX PEPMASS=597.469576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H60N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(39)36-25(20-19-24-35-31(33)34)29(40)37-26(30(41)42)22-23-27(32)38/h25-26H,2-24H2,1H3,(H2,32,38)(H,36,39)(H,37,40)(H,41,42)(H4,33,34,35)/t25-,26-/m0/s1 INCHIAUX=APKUENJYLIJYOC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZX SCANS=3066 ADDUCT=[M+H]+ EXACTMASS=596.46252 FORMULA=C31H60N6O5 SPLASH=splash10-0002-6500090000-6dce4891b828d6d81712 MS2_EXPLAINED_INTENSITY=0.556 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.3857421875 2449006.75 67.0543212890625 304264.84375 68.049560546875 362605.84375 69.06997680664062 270578.25 70.06339263916016 197071.40625 70.06517028808594 18857274.0 71.04920959472656 917782.75 71.08558654785156 857948.6875 72.01759338378906 160411.5 72.0808334350586 1533590.625 73.38191986083984 176373.140625 73.71766662597656 151688.546875 81.0699234008789 331984.28125 81.0786361694336 190417.578125 83.06039428710938 664737.75 83.08560943603516 264159.5625 84.04278564453125 277364.46875 84.04443359375 6621389.0 84.04561614990234 102125.8984375 84.04611206054688 231176.90625 84.080810546875 405989.21875 85.07606506347656 416298.78125 85.10120391845703 672889.875 86.10486602783203 203147.046875 87.10652160644531 160360.359375 88.0757064819336 296755.21875 88.41133880615234 163238.15625 95.06043243408203 1852379.875 95.08554077148438 599368.3125 97.07608032226562 1729831.875 97.10120391845703 147699.890625 98.0600814819336 1151938.125 99.28559112548828 154117.703125 101.071044921875 1124592.75 109.10137939453125 308712.40625 112.08706665039062 7528226.5 113.07100677490234 659107.875 114.10271453857422 1951575.625 115.08673858642578 3683715.75 116.07077026367188 2640619.5 130.04690551757812 162522.3125 130.05003356933594 4541381.5 130.09754943847656 1458762.25 140.08197021484375 762575.6875 147.0765380859375 2179797.25 155.5348663330078 172365.5625 157.108642578125 376905.875 158.09249877929688 3371471.5 175.11903381347656 2392483.75 175.7464599609375 152315.984375 177.5226593017578 148745.515625 181.09747314453125 402306.71875 189.39353942871094 154076.875 191.08139038085938 219000.921875 206.0926971435547 228911.421875 206.8368377685547 172546.40625 210.07626342773438 224321.03125 223.54710388183594 178692.359375 227.1028594970703 271440.96875 241.1295623779297 316240.71875 252.0979461669922 542647.5 267.725341796875 172891.375 269.1242370605469 258755.0 286.1512145996094 643376.5 309.05645751953125 163509.015625 312.3262939453125 1818823.625 341.2506408691406 148452.765625 391.3688659667969 191393.203125 400.3381042480469 160569.53125 406.3788146972656 201779.59375 409.3797912597656 278848.71875 410.3633117675781 770830.3125 430.80572509765625 136533.78125 451.4012145996094 1391195.875 452.3847961425781 515081.71875 469.4115905761719 2440065.0 487.05169677734375 160425.546875 579.4584350585938 206350.140625 580.4436645507812 526109.3125 597.4060668945312 381898.90625 597.4700317382812 59958528.0 598.4745483398438 345221.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZY PEPMASS=526.432497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZY SCANS=2431 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-6300090000-535216865766041d553a MS2_EXPLAINED_INTENSITY=0.5556 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 166709.078125 58.49270248413086 249489.046875 58.63407897949219 11052.150390625 60.02675247192383 11211.0712890625 60.05569076538086 218026.0625 67.05426025390625 61206.7734375 68.0495376586914 46639.16796875 69.06991577148438 51120.08203125 70.06517791748047 2237181.5 71.0491943359375 183913.171875 71.06851959228516 17709.50390625 71.0855941772461 135917.28125 72.08084869384766 217590.90625 74.02368927001953 11631.7353515625 81.0699234008789 72926.71875 83.04920196533203 13333.9140625 83.08560180664062 51555.23046875 85.07611846923828 46059.828125 85.10122680664062 70246.8359375 86.09648895263672 948249.3125 86.09819030761719 30007.587890625 88.0757827758789 32582.240234375 89.05973815917969 22180.908203125 90.2271499633789 10613.375 94.41353607177734 11253.388671875 95.06047058105469 197324.84375 95.08560943603516 89859.7109375 97.07612609863281 154956.171875 97.07796478271484 20426.359375 97.10123443603516 17418.705078125 98.06018829345703 36751.10546875 99.59114074707031 12490.6220703125 109.10134887695312 37945.36328125 112.08706665039062 684758.4375 113.07106018066406 66599.8828125 114.10274505615234 164588.359375 115.08672332763672 347437.53125 116.07077026367188 368070.1875 130.09764099121094 185172.609375 131.3236541748047 10768.9189453125 132.10214233398438 40791.8125 138.1281280517578 14980.275390625 140.08184814453125 27465.732421875 141.0656280517578 14409.67578125 156.11341857910156 23138.123046875 157.10836791992188 15079.1083984375 158.092529296875 415822.71875 160.2676239013672 10248.0634765625 166.12286376953125 10585.419921875 172.1917724609375 11661.373046875 174.3230743408203 9861.857421875 175.11911010742188 353171.875 180.05722045898438 10805.8515625 183.14932250976562 26423.009765625 208.14456176757812 22496.31640625 212.12855529785156 20204.6328125 225.1713104248047 25953.2109375 227.64950561523438 13712.0185546875 228.1708984375 30448.015625 229.15487670898438 29144.45703125 239.7872314453125 11363.8193359375 256.2638244628906 148931.78125 258.4555969238281 11643.990234375 271.1764831542969 66750.5 288.20367431640625 12848.84765625 289.4128723144531 11858.90625 292.2993469238281 12086.28125 310.3108215332031 19326.490234375 314.11639404296875 11301.4326171875 350.3175354003906 30498.521484375 352.3209228515625 30034.49609375 353.31671142578125 24377.16796875 354.30084228515625 86009.7890625 358.9775085449219 14144.0458984375 378.3121643066406 63015.55859375 395.3382568359375 110249.6796875 396.3221130371094 53764.58984375 413.34881591796875 592135.125 467.3828125 12625.6826171875 508.4236145019531 17632.833984375 509.4066467285156 17873.361328125 519.4025268554688 13380.5947265625 526.380859375 37219.703125 526.39208984375 39343.7109375 526.4329223632812 6780107.5 527.4358520507812 109579.8828125 538.442626953125 10974.1103515625 547.5196533203125 13045.1025390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EWZZ PEPMASS=526.432617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EWZZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EWZZ SCANS=3273 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-6300090000-3f926dc0445b549b5bd5 MS2_EXPLAINED_INTENSITY=0.5337 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069923400878906 523980.6875 57.57183837890625 56293.125 58.49270248413086 964102.1875 60.055686950683594 517382.28125 64.76488494873047 55724.03125 65.0125732421875 60796.0625 65.18034362792969 55019.08203125 65.44469451904297 56430.28515625 65.79528045654297 68941.96875 66.04959869384766 51291.5078125 67.05431365966797 211083.640625 68.04959106445312 211459.828125 69.06993103027344 119428.9609375 70.0651626586914 9146763.0 70.80923461914062 54045.20703125 71.04918670654297 605708.3125 71.0855712890625 483942.71875 71.68537139892578 57863.44140625 72.080810546875 819118.8125 81.06990051269531 143990.46875 83.08555603027344 90418.6328125 84.0807876586914 65400.66015625 84.69086456298828 57597.62890625 85.07604217529297 327727.625 85.1011962890625 126908.359375 88.07571411132812 257632.328125 93.07646942138672 54225.28515625 95.06041717529297 971264.0625 95.08558654785156 256640.03125 97.07609558105469 801451.4375 97.10122680664062 98536.3984375 98.0600814819336 341348.21875 98.3753662109375 60888.6796875 105.0086441040039 68029.0078125 109.1013412475586 79000.328125 110.06021118164062 327062.40625 112.08704376220703 3499824.0 113.07099914550781 282349.1875 114.10269927978516 546784.5 115.08673858642578 1215608.75 116.07077026367188 240230.265625 119.34490203857422 60034.9296875 127.0481185913086 54800.984375 127.08673858642578 108160.453125 130.0975799560547 538106.4375 136.6641387939453 60286.98046875 152.0820770263672 90895.359375 155.0817413330078 62615.59765625 156.06564331054688 582432.0625 158.09249877929688 452991.90625 168.67056274414062 57548.67578125 169.1082763671875 122538.578125 172.1081085205078 453164.96875 173.09210205078125 599217.4375 175.11912536621094 77708.84375 198.0875244140625 205570.875 215.11402893066406 739448.5 232.1406707763672 94646.1015625 250.75985717773438 56295.5 282.61279296875 55364.59375 310.8404235839844 59331.85546875 312.3262939453125 740621.75 339.2815856933594 59131.31640625 395.3629150390625 57295.8125 406.3798828125 191488.265625 410.36297607421875 78202.5 434.37445068359375 171228.953125 445.2828674316406 61299.390625 451.4008483886719 575526.6875 462.3695983886719 74062.4296875 467.3840026855469 74785.7890625 469.412109375 231042.328125 469.4719543457031 72705.515625 508.42315673828125 73286.1875 526.4328002929688 22734188.0 527.4362182617188 486395.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX00 PEPMASS=526.432593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX00 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX00 SCANS=3463 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-5500090000-4d1f97bad7182caa2f0b MS2_EXPLAINED_INTENSITY=0.5135 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06989669799805 452946.46875 57.962642669677734 33324.421875 58.49267578125 540286.375 58.950279235839844 38339.125 60.05567169189453 511540.90625 67.05425262451172 162141.25 68.04945373535156 40416.0 68.74574279785156 39365.09375 68.84294128417969 34390.79296875 69.06993865966797 147475.578125 70.06515502929688 4021395.25 71.04920196533203 156168.171875 71.08555603027344 378199.75 72.0807876586914 265206.5 73.06482696533203 36620.05078125 74.02378845214844 45166.66796875 75.05532836914062 93220.515625 81.06986999511719 253501.484375 83.08551788330078 115756.09375 84.08081817626953 458263.5625 85.07601928710938 34872.22265625 85.10118865966797 154938.296875 88.07571411132812 95808.734375 93.26573181152344 29469.1875 93.35318756103516 31035.572265625 95.06044006347656 123500.03125 95.08560180664062 345348.125 96.51083374023438 28123.376953125 97.07605743408203 118165.1328125 97.10115814208984 77661.2578125 98.06014251708984 43502.85546875 99.09174346923828 37095.46875 100.0487060546875 47485.80859375 100.05062103271484 628527.25 104.0050277709961 33224.96484375 107.3829574584961 31259.62109375 109.0762710571289 46126.5859375 109.10137939453125 155422.171875 111.11682891845703 55705.609375 112.08704376220703 631744.625 113.07105255126953 102319.203125 114.10261535644531 155965.046875 115.0866928100586 523943.28125 116.07073211669922 1474888.375 120.5098876953125 30069.986328125 123.11705017089844 90085.578125 125.07106018066406 31544.763671875 127.0868148803711 71957.5703125 128.07086181640625 32621.515625 129.10238647460938 248470.46875 130.09754943847656 321662.5625 132.1868133544922 34656.1953125 133.0611114501953 34801.296875 136.22732543945312 40425.015625 137.59979248046875 30297.0234375 138.63800048828125 29702.482421875 140.08203125 70091.671875 141.06610107421875 65021.63671875 143.08119201660156 32716.091796875 144.10198974609375 90813.703125 152.08192443847656 53141.3671875 157.3884735107422 31788.15234375 158.0924835205078 1142262.25 161.1285400390625 121280.578125 162.87637329101562 31868.140625 172.10816955566406 110838.46875 173.0921630859375 379441.34375 175.1190185546875 924881.25 198.08741760253906 154985.5 198.8758544921875 31380.857421875 215.1141357421875 95395.2265625 230.957763671875 33635.64453125 232.14044189453125 81372.40625 252.82850646972656 34105.671875 352.3209533691406 62485.6484375 369.4093933105469 31371.017578125 417.0158386230469 32453.025390625 526.432861328125 13395040.0 526.4552001953125 334169.0625 527.435791015625 426254.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX01 PEPMASS=606.469567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX01 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX01 SCANS=2711 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0a4i-6800209000-56807a67413141c94c77 MS2_EXPLAINED_INTENSITY=0.6376 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 200423.390625 67.38575744628906 2431599.25 68.04951477050781 498225.78125 69.06983184814453 235632.9375 69.93867492675781 145167.859375 70.00106048583984 166381.390625 70.06515502929688 21007468.0 71.0491714477539 1094962.625 71.08563232421875 839597.125 71.08665466308594 176547.890625 71.66297912597656 154504.4375 72.080810546875 2549024.75 74.38188934326172 160951.921875 76.82261657714844 162450.25 80.10724639892578 158475.75 81.06989288330078 434126.59375 82.06510925292969 223044.859375 83.06038665771484 1667163.0 83.08550262451172 215792.484375 85.07598876953125 437862.59375 85.1011962890625 375396.1875 85.65514373779297 204532.9375 88.07567596435547 268631.34375 90.25006866455078 156526.625 92.68983459472656 173979.34375 93.04479217529297 1165253.125 95.0604248046875 3450180.0 95.08554077148438 667149.3125 97.07611083984375 1871986.875 98.06006622314453 389021.6875 109.10115051269531 210450.828125 109.68818664550781 156188.390625 110.0713882446289 20670288.0 112.08705139160156 7488500.0 113.07101440429688 716732.0 113.83258056640625 154325.234375 114.10269165039062 2414409.5 115.08673858642578 3557003.5 116.07073211669922 3193876.25 122.07138061523438 185408.125 124.7205810546875 160666.953125 127.02588653564453 166321.40625 130.09759521484375 2444327.0 136.05050659179688 186377.296875 140.08187866210938 538660.0 146.8409881591797 155165.9375 151.95533752441406 177259.3125 152.05226135253906 152592.125 156.0768280029297 6941026.0 156.08094787597656 205147.921875 157.10855102539062 244543.765625 158.0924835205078 4971721.5 162.10235595703125 280564.5 175.1190185546875 2392280.75 190.5425262451172 154446.265625 204.10845947265625 173643.078125 207.1243896484375 183980.578125 207.44229125976562 157680.8125 208.0177764892578 159756.84375 217.10861206054688 653466.4375 227.3889617919922 171695.3125 230.82569885253906 183030.703125 238.8872528076172 180541.234375 241.3920440673828 198311.03125 249.14599609375 325792.84375 256.48126220703125 166740.203125 273.90789794921875 164238.34375 276.2832946777344 154436.3125 295.10699462890625 167206.4375 299.9834899902344 179263.46875 312.326171875 443753.5625 334.19287109375 165497.328125 341.2447204589844 201573.203125 354.27276611328125 153356.484375 377.2588195800781 183970.21875 390.3846435546875 379394.65625 391.36767578125 179501.65625 409.378662109375 231729.515625 410.36334228515625 1556419.25 451.4007873535156 2413888.75 452.38519287109375 669116.625 469.3796081542969 193397.03125 469.38934326171875 318942.65625 469.41131591796875 11297327.0 469.4342346191406 269115.5 484.2882385253906 167600.984375 493.19317626953125 153254.828125 510.1863098144531 166534.71875 511.81671142578125 184895.890625 571.4326782226562 276878.125 588.4616088867188 336750.03125 589.4442138671875 907487.625 606.47021484375 59415600.0 606.533203125 322690.5625 607.2688598632812 191631.234375 607.4719848632812 239709.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX02 PEPMASS=606.469779 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(40)38-27(20-19-22-36-32(33)34)30(41)39-28(31(42)43)23-26-24-35-25-37-26/h24-25,27-28H,2-23H2,1H3,(H,35,37)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t27-,28-/m0/s1 INCHIAUX=XTWJMOXTKDMSOU-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX02 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX02 SCANS=2836 ADDUCT=[M+H]+ EXACTMASS=605.46285 FORMULA=C32H59N7O4 SPLASH=splash10-0bt9-3900008000-2216efccbd53efb06263 MS2_EXPLAINED_INTENSITY=0.5778 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05432891845703 95511.203125 67.38578796386719 1391849.125 68.04954528808594 185872.953125 70.06517028808594 5770472.0 71.08550262451172 140804.25 72.08081817626953 430536.71875 76.13188934326172 78984.1484375 76.80561828613281 67257.4453125 79.89225769042969 74740.9375 81.04476928710938 174017.734375 82.05265808105469 208279.21875 83.06041717529297 2867862.25 83.06201171875 150147.546875 85.01005554199219 82149.6171875 85.10115051269531 81789.875 91.04003143310547 73921.6171875 93.0447769165039 2411171.75 95.06044006347656 1173906.5 97.07610321044922 385261.3125 110.06697845458984 118548.2734375 110.0713882446289 23584948.0 111.05557250976562 88779.3125 112.08707427978516 1054503.0 113.0710220336914 211675.359375 114.10272979736328 679349.4375 115.05805969238281 69154.59375 115.08670043945312 270875.875 115.48887634277344 82610.7734375 116.07077026367188 1522611.0 117.12837219238281 85959.2265625 118.77107238769531 89456.4609375 120.67167663574219 69099.3125 121.03977966308594 158070.109375 123.05548095703125 298307.0625 126.04969787597656 67868.71875 130.09768676757812 613126.0 130.3467559814453 69161.0625 137.0823974609375 158195.53125 138.0663299560547 102195.6875 140.08189392089844 135602.703125 149.26385498046875 80279.328125 152.09315490722656 135215.125 155.09283447265625 214671.390625 156.07684326171875 726185.625 157.1085205078125 214743.65625 158.09254455566406 1235487.5 165.07701110839844 80231.0625 175.11415100097656 157722.3125 175.1190948486328 3950837.0 175.12420654296875 90822.53125 180.088134765625 230685.515625 216.12413024902344 98347.4375 217.1084747314453 129927.4453125 227.38528442382812 90711.59375 249.14596557617188 145911.015625 252.14599609375 115215.0546875 277.1408386230469 104256.1484375 278.1253967285156 167871.5 287.69012451171875 82358.4609375 295.1513977050781 100032.953125 325.2041931152344 92276.4296875 365.56781005859375 89705.8203125 404.3634948730469 213907.09375 410.363037109375 133333.921875 432.35894775390625 322957.0625 451.4008483886719 279172.4375 469.4114990234375 665674.3125 493.2591552734375 98640.609375 538.6516723632812 88301.1171875 588.4598388671875 401757.0625 589.4435424804688 539246.9375 599.5050048828125 75982.3125 606.4703369140625 35232624.0 607.4732666015625 376891.65625 611.6273803710938 95182.0703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX03 PEPMASS=582.494792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(38)36-27(23-22-25-35-32(33)34)30(39)37-29(31(40)41)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)(H4,33,34,35)/t26-,27-,29-/m0/s1 INCHIAUX=CXAMZVWZAUUXAV-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX03 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX03 SCANS=4031 ADDUCT=[M+H]+ EXACTMASS=581.48801 FORMULA=C32H63N5O4 SPLASH=splash10-001i-6300090000-3a58586611cc4342592f MS2_EXPLAINED_INTENSITY=0.496 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.6738395690918 281686.4375 64.72188568115234 4986595.0 65.7654800415039 336776.53125 67.05429077148438 706453.6875 68.04950714111328 592006.0625 69.06993103027344 1925326.375 70.06355285644531 302879.78125 70.0651626586914 31415348.0 71.04920959472656 2110840.0 71.08553314208984 1147880.875 72.08082580566406 2166843.75 74.68441009521484 376659.03125 76.50165557861328 317132.875 76.5386734008789 292051.53125 81.06987762451172 569538.9375 83.08560180664062 549578.375 83.90491485595703 293241.15625 85.0760269165039 1038695.0625 85.10120391845703 985841.0625 86.09400177001953 411014.6875 86.09646606445312 26341546.0 86.09825134277344 581714.9375 86.98587036132812 281602.5 88.07565307617188 587966.0625 89.14019775390625 275322.3125 95.06049346923828 2008699.75 95.08556365966797 867120.125 97.07615661621094 1381221.125 97.10128784179688 409866.46875 98.05997467041016 377927.4375 101.560302734375 401609.25 109.10124969482422 492611.8125 110.26007843017578 258745.765625 111.37593078613281 283077.28125 112.08704376220703 9893660.0 113.07097625732422 555861.875 113.58694458007812 292852.46875 114.10272216796875 2302223.0 115.08676147460938 4095379.75 116.07073211669922 6251117.5 120.8869400024414 281190.625 129.85983276367188 285746.59375 129.99679565429688 287464.09375 130.09765625 2655547.0 132.10202026367188 481326.25 140.08201599121094 379465.25 156.11326599121094 792777.3125 157.10865783691406 462014.15625 158.09249877929688 5142488.0 175.11904907226562 8939517.0 177.27484130859375 298015.125 183.14910888671875 427786.4375 189.7114715576172 303321.65625 196.52474975585938 263778.125 202.66189575195312 293036.375 225.17111206054688 372512.59375 226.14366149902344 313961.90625 227.3491668701172 310971.34375 228.1708221435547 423832.25 254.150390625 385366.6875 271.17645263671875 1061669.625 312.3265686035156 1678040.5 313.975830078125 273041.0625 377.57598876953125 326650.03125 380.3880615234375 384581.90625 406.3789367675781 428287.75 409.37921142578125 391672.84375 410.3630065917969 1370916.875 434.37408447265625 450336.75 436.78564453125 319886.03125 447.7280578613281 302565.90625 450.5679016113281 335576.875 451.4010009765625 1345905.375 452.3849792480469 894774.25 469.4112854003906 7378845.5 492.5927429199219 293977.71875 534.5524291992188 295162.46875 582.4954223632812 122694328.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX04 PEPMASS=597.505833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX04 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX04 SCANS=2696 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-000t-6400090000-99f676c50b2fcce02fed MS2_EXPLAINED_INTENSITY=0.544 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.3897933959961 2741439.0 67.0542984008789 561344.0625 69.06995391845703 342401.0 70.06517791748047 12222078.0 71.04926300048828 360545.84375 71.0855941772461 462361.8125 72.0808334350586 1232415.375 74.88795471191406 140391.796875 78.30763244628906 118356.2890625 82.06523895263672 257585.875 84.080810546875 33561288.0 84.08412170410156 162198.34375 85.06488037109375 150335.234375 85.10121154785156 197364.625 94.06521606445312 209885.609375 95.06037902832031 200614.1875 95.08554077148438 173273.03125 97.07608032226562 687973.5625 97.14088439941406 124375.703125 98.06011199951172 134589.875 99.0918960571289 169037.671875 101.107421875 572565.8125 101.66958618164062 154958.03125 102.09146881103516 264011.46875 111.09188079833984 279829.8125 112.07591247558594 513262.28125 112.08706665039062 2012866.625 113.0711441040039 154441.84375 114.10269165039062 814273.9375 115.08673095703125 636603.0 116.07075500488281 3768703.25 126.1030502319336 143797.171875 129.1024169921875 10692285.0 130.08633422851562 462745.6875 130.09765625 1833151.125 133.09716796875 169687.140625 134.24024963378906 121028.6640625 146.16482543945312 162547.640625 146.7849884033203 125767.046875 154.09764099121094 366916.09375 157.10850524902344 390148.71875 158.09255981445312 2629742.5 175.11911010742188 7545782.5 185.10369873046875 246994.890625 200.34033203125 122035.8203125 209.12857055664062 210363.796875 224.13955688476562 250926.40625 251.1507110595703 148425.078125 252.134521484375 369937.96875 286.1871643066406 250915.328125 338.0850524902344 140766.78125 405.3834228515625 162480.5 409.4293212890625 124640.765625 469.411376953125 648110.1875 497.6340637207031 132326.359375 579.49609375 187703.421875 580.47998046875 599298.625 597.42626953125 203943.375 597.4447021484375 265703.46875 597.5065307617188 67078480.0 598.5092163085938 1573589.25 619.686767578125 128929.7578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX05 PEPMASS=597.506039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(39)37-27(23-21-26-36-32(34)35)30(40)38-28(31(41)42)22-19-20-25-33/h27-28H,2-26,33H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/t27-,28-/m0/s1 INCHIAUX=UDRAXVDEZWWVHD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX05 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX05 SCANS=2596 ADDUCT=[M+H]+ EXACTMASS=596.4989 FORMULA=C32H64N6O4 SPLASH=splash10-0002-8500290000-c2237d92af0eda36de44 MS2_EXPLAINED_INTENSITY=0.6237 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.34288787841797 119990.359375 66.3897705078125 1658934.25 67.05430603027344 363901.375 68.049560546875 179454.859375 69.06993103027344 173618.25 70.06333923339844 131241.265625 70.0636215209961 205994.78125 70.06515502929688 16671469.0 71.04918670654297 919355.3125 71.08556365966797 718563.4375 72.08082580566406 1282482.875 80.78897094726562 116467.6953125 81.0698471069336 407719.90625 84.07908630371094 163525.6875 84.080810546875 8755682.0 85.07604217529297 458893.5 85.10118103027344 320605.28125 88.07566833496094 301052.375 95.06047058105469 1115340.25 95.08561706542969 468068.90625 96.04439544677734 134404.90625 96.77954864501953 116518.2265625 97.07612609863281 1243266.125 98.06014251708984 528531.0 108.4610595703125 111759.4765625 109.10128021240234 245879.515625 112.08706665039062 5522534.0 113.07113647460938 523364.96875 114.10271453857422 1314858.0 115.08673095703125 2809890.0 116.07073974609375 1971835.25 129.1024169921875 976855.6875 130.08641052246094 1823249.75 130.09765625 1336262.0 140.0819549560547 451530.21875 147.11289978027344 488821.71875 157.10842895507812 578188.75 158.09251403808594 2892643.25 175.1190643310547 1744284.125 191.1179962158203 250614.546875 196.14500427246094 145664.84375 207.46026611328125 120644.5703125 208.14431762695312 171596.984375 286.1877136230469 365361.09375 312.3263244628906 1089442.25 352.9527893066406 114715.1015625 363.59088134765625 117587.5546875 406.3794250488281 141848.90625 409.37872314453125 352155.3125 410.36273193359375 1273432.75 451.4000549316406 1013369.4375 451.4845275878906 115224.7265625 452.38482666015625 674666.3125 468.1227111816406 133319.734375 469.4113464355469 7423747.0 469.4331970214844 245045.078125 533.945068359375 112877.1484375 547.87255859375 112910.609375 579.4962158203125 242801.40625 580.480224609375 530631.4375 597.50634765625 38969520.0 598.5088500976562 489218.75 607.6992797851562 114906.2734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX06 PEPMASS=616.479126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX06 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX06 SCANS=3951 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-014i-6500109000-78b4c3cb56ca0d040e49 MS2_EXPLAINED_INTENSITY=0.5527 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.3835678100586 294222.59375 67.05424499511719 404399.53125 68.04960632324219 370694.34375 68.49793243408203 3415443.25 69.06989288330078 525864.625 70.06515502929688 30693222.0 71.0492172241211 2059289.875 71.0855484008789 914906.0 72.08079528808594 2614107.0 72.90436553955078 234799.21875 73.0117416381836 255119.5625 73.02848815917969 310106.1875 77.95702362060547 260297.953125 81.06983184814453 607537.9375 83.0855941772461 575593.75 85.07605743408203 880261.8125 85.1011962890625 810323.375 88.0757064819336 604904.875 89.0597152709961 727102.625 91.05422973632812 717946.9375 94.86676025390625 268476.5 95.0604019165039 2546871.0 95.08550262451172 831273.3125 96.47179412841797 270247.40625 97.07609558105469 1906440.375 98.06011199951172 1078849.75 100.8211669921875 241571.078125 102.41096496582031 224263.578125 103.05424499511719 456920.65625 107.53801727294922 250076.90625 109.10125732421875 277823.25 112.08705139160156 10781975.0 113.07111358642578 704021.625 114.10272216796875 2534709.0 115.08670806884766 5079244.0 116.0707015991211 3599021.25 120.08089447021484 7464167.5 130.0976104736328 2626419.75 133.0856475830078 308491.3125 153.1842498779297 256001.21875 155.92108154296875 248091.28125 158.0924835205078 5474225.5 166.08642578125 1303146.25 166.090087890625 235482.75 175.1190643310547 3110439.25 177.11203002929688 272627.3125 180.1697998046875 266514.875 185.34353637695312 318120.875 196.36859130859375 251085.796875 200.10671997070312 359925.75 201.3670654296875 274419.09375 210.08177185058594 241903.546875 215.02101135253906 225898.171875 217.2876739501953 276733.375 227.3890838623047 250471.046875 247.5933380126953 251592.703125 262.1550598144531 559461.75 292.2547607421875 228067.5625 298.6841125488281 262636.59375 305.1607360839844 1044595.4375 312.3265380859375 1868966.625 362.71429443359375 252330.9375 380.57257080078125 302666.375 401.68731689453125 274046.96875 406.3793640136719 479057.5625 410.3628234863281 1412369.375 434.37408447265625 612000.4375 451.4005432128906 1921114.25 452.38482666015625 530219.5 469.4112854003906 7465428.0 471.5057678222656 254650.796875 616.4796142578125 77570688.0 616.5460815429688 472414.84375 617.4832153320312 555390.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX07 PEPMASS=616.479141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX07 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX07 SCANS=4002 ADDUCT=[M+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-01b9-2800009000-354e03b1af75b579ec9e MS2_EXPLAINED_INTENSITY=0.5329 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.33126068115234 132319.515625 67.05426788330078 336917.0 68.04956817626953 221084.703125 68.49795532226562 2550978.5 69.07002258300781 135333.1875 70.06517028808594 11884312.0 71.04922485351562 447801.4375 71.08561706542969 511400.09375 72.08084106445312 811142.375 81.06989288330078 364866.15625 82.32476043701172 142937.078125 83.0855941772461 212690.34375 85.10126495361328 230435.203125 90.24313354492188 121736.453125 91.05433654785156 451766.5 93.06993865966797 899152.6875 95.06043243408203 458703.6875 95.0855941772461 250726.59375 97.07611846923828 479147.34375 97.29057312011719 138908.875 98.06005859375 257576.640625 99.09180450439453 311162.9375 103.0543212890625 2619495.0 109.10126495361328 144051.875 112.08706665039062 2013047.125 114.10274505615234 960165.75 115.08674621582031 1118128.25 116.07075500488281 3745713.0 117.24691009521484 127059.3125 118.06535339355469 143399.71875 120.07539367675781 175176.984375 120.08090209960938 40362676.0 121.08433532714844 237322.21875 130.09762573242188 1171365.5 135.8844451904297 109932.0078125 139.4498748779297 127760.46875 141.0660400390625 174451.78125 143.0814208984375 152056.046875 149.3278045654297 129771.21875 157.1085968017578 167484.8125 158.09254455566406 3059708.5 169.8502197265625 137536.421875 175.1190948486328 6260336.5 177.18101501464844 136150.546875 181.66566467285156 120097.4140625 189.34396362304688 132899.953125 190.09765625 1171842.125 203.17796325683594 111775.6484375 245.12901306152344 148215.796875 263.1387939453125 200474.484375 305.1615295410156 409740.59375 312.32708740234375 162730.578125 322.18780517578125 209491.671875 386.6584777832031 123106.5234375 414.3730773925781 145136.703125 441.38470458984375 174910.84375 442.3682556152344 321362.75 469.4117126464844 271318.78125 555.05908203125 154987.59375 574.4559326171875 136617.265625 580.6427001953125 124384.1171875 598.4693603515625 423371.0 610.37939453125 132782.515625 616.41357421875 474853.71875 616.4255981445312 277694.625 616.4797973632812 66773984.0 616.5457763671875 265058.34375 617.48291015625 1453703.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX08 PEPMASS=598.468811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(41)39-30(25-22-27-38-35(36)37)33(42)40-31(34(43)44)28-29-23-19-18-20-24-29/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,39,41)(H,40,42)(H,43,44)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=GLELAYOJVSEDHV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX08 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX08 SCANS=4054 ADDUCT=[M-H2O+H]+ EXACTMASS=615.47236 FORMULA=C35H61N5O4 SPLASH=splash10-03di-3900310000-65755fa61f18f6212ec6 MS2_EXPLAINED_INTENSITY=0.7737 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.16858673095703 62904.640625 64.26715087890625 65639.4921875 66.49359130859375 358472.3125 66.62476348876953 73378.8515625 68.04953002929688 171542.515625 68.56074523925781 60027.72265625 69.04480743408203 60402.40234375 69.06583404541016 62828.87109375 69.99555969238281 67345.5703125 70.06513977050781 3285700.5 71.0685043334961 430614.65625 72.08079528808594 169574.015625 79.37457275390625 67717.65625 81.044677734375 408235.9375 82.05254364013672 160663.046875 83.05873107910156 79083.7109375 83.06038665771484 3608597.5 83.22498321533203 63219.60546875 84.05738067626953 115185.5703125 84.06377410888672 551063.8125 86.26589965820312 61853.09375 93.04475402832031 3091574.5 94.04806518554688 411618.03125 95.0604019165039 1569147.0 95.09379577636719 62732.9609375 96.0637435913086 275034.46875 97.0563735961914 71082.0234375 97.86636352539062 75146.8984375 110.06632232666016 59838.51171875 110.06697082519531 132078.109375 110.07128143310547 30769632.0 110.07637023925781 120751.4296875 110.46682739257812 65273.953125 111.05534362792969 139806.296875 111.06837463378906 1165144.25 111.0747299194336 6380392.5 120.08084869384766 432857.0625 121.08431243896484 92944.3828125 130.5221405029297 70253.1796875 139.53558349609375 76214.453125 150.966064453125 67009.484375 152.82537841796875 72904.4296875 156.07684326171875 657214.25 157.08016967773438 219290.15625 167.34378051757812 71932.59375 168.75926208496094 63759.65234375 190.96286010742188 68137.8515625 212.1184844970703 101286.3515625 218.0988311767578 69901.15625 250.44662475585938 62401.92578125 257.1397705078125 110154.765625 257.48822021484375 71606.859375 264.39892578125 87356.28125 264.6002197265625 71619.484375 284.1825866699219 76938.8671875 303.1453552246094 364613.65625 304.1491394042969 387512.46875 309.3167419433594 73769.6328125 312.00421142578125 74274.5703125 313.7879943847656 75680.09375 316.6549377441406 68308.640625 364.26055908203125 69457.7578125 364.357666015625 200489.1875 365.3613586425781 304122.75 375.5777587890625 71771.5 388.3680419921875 90476.6171875 389.3714294433594 92901.28125 392.3521728515625 107762.40625 393.35595703125 513488.75 404.36358642578125 1604702.875 405.3671569824219 3959768.0 432.3585205078125 2378660.75 433.36199951171875 6846816.5 434.365234375 86273.5390625 450.3685302734375 114438.7578125 451.3725891113281 269479.15625 475.00616455078125 67417.359375 489.509521484375 76335.078125 492.9459533691406 74713.984375 542.4074096679688 151815.796875 580.4299926757812 603772.125 598.4405517578125 7606216.0 599.4448852539062 125462.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX09 PEPMASS=566.463527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(37)35-26(21-19-24-34-31(32)33)29(38)36-25-20-22-27(36)30(39)40/h26-27H,2-25H2,1H3,(H,35,37)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YQEPWPFUTBAELW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX09 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX09 SCANS=3706 ADDUCT=[M+H]+ EXACTMASS=565.45671 FORMULA=C31H59N5O4 SPLASH=splash10-01b9-7100090000-aa43378e58a1b0be5d4a MS2_EXPLAINED_INTENSITY=0.4793 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567932128906 1343227.0 60.96488952636719 250338.796875 62.94062042236328 4084904.25 65.14904022216797 246300.28125 67.05430603027344 389333.59375 69.35039520263672 258681.109375 70.06260681152344 333137.125 70.06515502929688 78319256.0 71.04933166503906 269409.375 71.0855484008789 685625.375 72.08079528808594 654210.6875 74.27787017822266 257285.46875 79.60753631591797 239625.8125 81.06995391845703 521511.0625 82.23528289794922 258601.71875 85.10099792480469 409718.375 90.98114013671875 232244.375 91.55909729003906 262150.53125 95.06035614013672 298212.9375 99.76907348632812 266214.15625 103.40895080566406 239728.125 109.6279296875 259355.1875 112.0870590209961 1938079.0 113.00601196289062 270109.6875 113.07111358642578 488754.53125 114.10269165039062 1093807.25 115.08676147460938 1437289.5 116.07068634033203 1093197.75 118.10601043701172 236416.71875 118.15087890625 287307.59375 121.38336944580078 290270.21875 130.0977325439453 883182.25 140.0819854736328 1718049.25 158.0926055908203 2046576.75 170.25482177734375 245505.734375 175.11911010742188 5452409.5 185.26995849609375 280066.21875 210.9261474609375 383720.375 227.38807678222656 287331.1875 255.1453399658203 917202.0625 301.02642822265625 294957.65625 308.76043701171875 260458.484375 343.95501708984375 261422.90625 364.35748291015625 425715.09375 392.35186767578125 649908.3125 399.7065734863281 243302.8125 527.1777954101562 293538.15625 527.2059936523438 256998.609375 548.2161254882812 276225.34375 549.4386596679688 489950.375 566.40576171875 725501.1875 566.4641723632812 97778680.0 567.4682006835938 456418.53125 569.0183715820312 315576.0625 578.8226318359375 295700.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0A PEPMASS=556.443191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0A SCANS=3336 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0a4i-8600090000-ad073fc766ac8a6ce825 MS2_EXPLAINED_INTENSITY=0.6025 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04445266723633 3092174.0 60.05569076538086 983532.4375 60.57258605957031 65794.703125 61.82722854614258 940237.375 64.99999237060547 55274.43359375 67.05432891845703 128444.5859375 68.04967498779297 71760.21875 69.06996154785156 145447.546875 70.02882385253906 55620.02734375 70.065185546875 6674499.0 71.0491714477539 260801.125 71.0855941772461 459259.96875 71.6650619506836 69989.9375 72.08086395263672 401662.46875 75.19290161132812 65561.5390625 81.06991577148438 341781.34375 82.06510162353516 98599.6875 83.0605239868164 87553.34375 83.08561706542969 172082.0625 84.04443359375 525967.3125 84.05558013916016 101946.5546875 84.0808334350586 3222624.75 85.07608795166016 96789.28125 85.10126495361328 190515.109375 87.05534362792969 92261.3671875 88.03937530517578 274366.25 88.07572937011719 91582.9453125 90.14503479003906 68084.109375 95.06047058105469 236898.65625 95.08562469482422 337109.875 97.07609558105469 200793.71875 97.10126495361328 82572.640625 98.06017303466797 78820.109375 100.05072784423828 137543.078125 101.07089233398438 82109.984375 101.83861541748047 67946.8203125 103.1250991821289 56433.5859375 104.0768051147461 74184.015625 105.06602478027344 67381.8515625 107.50132751464844 65306.6875 108.9811019897461 58889.06640625 109.10133361816406 223849.59375 111.09174346923828 79398.90625 112.05070495605469 92684.3671875 112.08709716796875 1366498.875 113.07112121582031 113103.3671875 114.05516052246094 96436.65625 114.10269165039062 377510.875 115.08673095703125 924061.3125 116.07077026367188 2214336.0 117.17764282226562 61271.125 123.26844024658203 69767.8671875 129.0270538330078 61451.22265625 129.10243225097656 2048102.0 130.050048828125 502249.90625 130.0612030029297 505929.5 130.0863800048828 63595.21484375 130.09759521484375 712574.9375 131.07777404785156 69059.6171875 132.2990264892578 59219.1953125 133.09725952148438 84464.3515625 138.10255432128906 57362.5390625 138.6213836669922 64132.39453125 139.08660888671875 295434.21875 146.27188110351562 66107.2421875 147.07656860351562 560017.375 147.1128387451172 72570.390625 151.9316864013672 62543.171875 154.09756469726562 84855.203125 157.10838317871094 99222.4375 158.09254455566406 1666889.25 175.11427307128906 93924.2109375 175.119140625 2027625.25 176.4211883544922 57426.3359375 182.092529296875 143062.71875 184.1082305908203 107677.75 184.56838989257812 62739.75 185.05560302734375 71888.1171875 185.09217834472656 359587.0625 198.08766174316406 82102.8046875 199.11929321289062 106030.4453125 202.11874389648438 123268.6875 205.0122833251953 55761.85546875 209.59027099609375 71538.40625 210.08766174316406 316434.5 227.11428833007812 85844.953125 228.3816375732422 59418.34375 232.14122009277344 72166.1796875 245.1248016357422 68681.0859375 247.6778564453125 61715.40234375 262.1515808105469 94511.2734375 287.1955871582031 56871.76171875 289.35565185546875 61051.91015625 312.1846008300781 75109.6640625 312.3265075683594 145020.921875 336.3262939453125 104152.4375 363.0086975097656 60379.73828125 381.3477783203125 76250.1328125 382.3318176269531 66460.171875 383.1718444824219 59876.33203125 402.547607421875 58581.93359375 405.3844909667969 142674.78125 410.3624267578125 74398.6484375 414.9904479980469 59540.9296875 423.3948974609375 473607.46875 452.60400390625 55625.734375 453.9859313964844 69602.46875 485.5744323730469 66223.140625 508.42523193359375 81063.0 529.4976806640625 69778.9375 538.433837890625 430789.28125 556.4437866210938 21222986.0 557.44775390625 291548.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0B PEPMASS=556.443542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0B SCANS=3237 ADDUCT=[M+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-003r-9600120000-5c1e7d0339225cfd1964 MS2_EXPLAINED_INTENSITY=0.8561 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04445266723633 234985.328125 60.05570983886719 113550.3828125 60.55366516113281 22608.306640625 61.825931549072266 131107.984375 61.82721710205078 133942.890625 66.16960144042969 20480.98046875 67.0543212890625 169862.21875 67.2421646118164 20635.2578125 68.04956817626953 38628.32421875 68.19498443603516 22326.47265625 69.06993865966797 93372.5234375 70.0287857055664 33686.34375 70.065185546875 1128364.5 70.61241149902344 26477.044921875 71.04917907714844 40686.90234375 71.08556365966797 103272.171875 72.08079528808594 40593.6171875 72.88749694824219 21589.376953125 74.02365112304688 29180.275390625 80.23957824707031 24292.9921875 81.0698471069336 44331.296875 82.06505584716797 27195.1484375 83.08545684814453 24047.78515625 84.05561065673828 38915.62109375 84.07715606689453 29269.26953125 84.08079528808594 8238884.5 84.08367919921875 51093.0703125 85.08421325683594 127912.90625 85.10125732421875 29853.26953125 87.05543518066406 27401.1171875 88.03936767578125 321552.875 92.17249298095703 28177.26953125 94.06502532958984 29034.564453125 95.0604248046875 58058.09765625 95.0855941772461 103345.8515625 95.68487548828125 24111.759765625 96.0808334350586 32700.5546875 98.06010437011719 54809.76171875 101.10743713378906 166401.59375 109.10124969482422 32749.30078125 111.08973693847656 21745.66015625 111.0917739868164 117808.734375 112.07583618164062 119597.2890625 112.08704376220703 166936.40625 113.07110595703125 43751.59375 113.34623718261719 25398.669921875 114.05511474609375 42595.3203125 114.1028060913086 29359.783203125 115.08670806884766 90095.46875 116.07077026367188 207531.703125 122.49927520751953 21111.158203125 129.10238647460938 5835573.0 129.10787963867188 21518.20703125 129.1085662841797 27544.431640625 130.06114196777344 44876.4765625 130.08641052246094 242546.671875 130.09744262695312 44207.328125 130.105712890625 86903.9921875 135.82797241210938 23134.873046875 139.086669921875 41529.9453125 142.30335998535156 26283.802734375 147.11300659179688 296437.40625 157.09716796875 26386.9453125 158.0924835205078 160034.953125 159.0010223388672 23853.494140625 175.11907958984375 87194.796875 185.09222412109375 24374.587890625 207.64361572265625 20623.453125 209.03224182128906 26005.65234375 210.08750915527344 43583.2109375 226.11892700195312 25810.193359375 244.12945556640625 49508.6953125 244.1405792236328 98506.1640625 262.1402893066406 123774.3515625 293.29241943359375 22227.216796875 331.741943359375 22240.103515625 370.1298828125 26877.498046875 378.3733215332031 26890.8046875 403.11566162109375 21539.498046875 405.3841247558594 213378.59375 411.5159606933594 21740.384765625 423.3948059082031 1597226.25 424.3984069824219 148530.859375 441.4046630859375 58543.0390625 450.14129638671875 27181.794921875 481.69427490234375 22491.169921875 521.4061279296875 39219.19921875 527.4391479492188 27012.80859375 538.4208984375 105230.015625 539.4035034179688 23997.251953125 556.4390869140625 2416965.75 557.437744140625 66565.8515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0C PEPMASS=578.42739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 3; isobaric peaks in run: 4) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0C SCANS=3276 ADDUCT=[M+Na]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-03di-2900320000-1476be5b647a1af9862e MS2_EXPLAINED_INTENSITY=0.8678 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.845733642578125 51952.76171875 64.26990509033203 357574.90625 68.04949951171875 138485.71875 69.24481964111328 53408.79296875 73.65811920166016 66536.8671875 74.23851013183594 51992.9609375 77.62203216552734 53351.1875 81.04476928710938 382912.71875 82.05264282226562 76569.96875 83.06040954589844 4154719.0 84.04442596435547 879587.75 84.0807876586914 193174.5 84.9919662475586 64635.515625 85.02832794189453 59937.63671875 92.25157928466797 56908.80078125 93.04476928710938 2838427.0 95.06044006347656 1518520.75 95.08561706542969 76353.3125 96.05110931396484 57882.3046875 97.09203338623047 54146.265625 99.68791961669922 56979.609375 101.07097625732422 61510.9296875 109.43991088867188 64517.0546875 110.04116821289062 67818.7734375 110.06615447998047 134003.0 110.07128143310547 30607926.0 110.07755279541016 68352.125 111.05541229248047 142675.75 111.07472229003906 68784.2421875 114.70768737792969 53958.41796875 121.03981018066406 98629.09375 129.0659942626953 93066.9609375 129.10244750976562 73234.484375 130.05001831054688 510658.46875 135.08872985839844 60123.09765625 138.06617736816406 108651.9609375 142.2198028564453 62435.1328125 147.0764923095703 605212.1875 155.09283447265625 176795.8125 156.0768585205078 1791210.25 176.08213806152344 121253.0 221.10333251953125 253884.796875 223.46067810058594 61729.16015625 227.6775665283203 61632.234375 249.09852600097656 196308.75 266.1251220703125 111883.5703125 284.13525390625 432717.8125 312.16009521484375 57542.34765625 312.3260803222656 79161.03125 369.13720703125 54368.52734375 404.35089111328125 37264.9609375 404.3637390136719 4070581.75 404.4502258300781 61979.4296875 409.2010803222656 55871.2265625 432.343505859375 79559.453125 432.358642578125 9248103.0 433.3608093261719 87197.9609375 450.3689880371094 118656.640625 489.0207214355469 60427.45703125 521.0588989257812 54923.49609375 560.4176025390625 498907.0625 561.4013671875 646316.875 578.4281005859375 7242524.0 578.4624633789062 278087.25 579.4096069335938 76847.140625 604.8868408203125 64155.44140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0D PEPMASS=573.47113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24(20-19-22-32-29(30)31)27(37)34-25(23-35)28(38)39/h24-25,35H,2-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t24-,25-/m0/s1 INCHIAUX=FDXVMQNUPMONSA-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0D SCANS=5288 ADDUCT=[M+NH3+H]+ EXACTMASS=555.43597 FORMULA=C29H57N5O5 SPLASH=splash10-0w29-0390000000-a2cfa494f13a73f9fd54 MS2_EXPLAINED_INTENSITY=0.9535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.12329864501953 2828.4658203125 69.19402313232422 3448.0869140625 70.06523132324219 3165.291259765625 71.08554077148438 3742.87841796875 75.6305160522461 2996.577880859375 79.0542984008789 5849.0615234375 80.38578796386719 2999.84228515625 81.0699462890625 12713.416015625 84.0807876586914 5821.97509765625 85.10124206542969 7498.64892578125 85.68402862548828 2955.50048828125 86.09647369384766 4572.43798828125 89.05979919433594 16847.3125 91.05420684814453 4811.1298828125 91.94368743896484 3119.04736328125 95.04915618896484 4215.7822265625 95.08563232421875 6429.568359375 103.054443359375 4528.6708984375 105.0699691772461 87202.5546875 106.07357788085938 3678.163330078125 119.08561706542969 7577.87646484375 120.08094024658203 17227.884765625 120.24080657958984 3093.37451171875 133.08616638183594 7977.75048828125 133.10128784179688 35336.23828125 134.10472106933594 14297.82421875 134.92823791503906 2997.100341796875 135.08062744140625 11694.1611328125 136.08395385742188 4221.642578125 141.2949676513672 2818.781982421875 143.08546447753906 3799.453369140625 145.10147094726562 5127.650390625 147.08071899414062 6017.15087890625 149.0929412841797 4002.76708984375 149.0961456298828 21106.20703125 150.09951782226562 4771.7158203125 159.08059692382812 10722.3359375 160.0841827392578 6096.66943359375 160.08827209472656 10364.947265625 161.09205627441406 6511.609375 161.09625244140625 13093.287109375 162.0995330810547 7726.30810546875 162.10362243652344 4237.13037109375 164.25514221191406 2742.309814453125 164.83912658691406 2927.575439453125 173.09634399414062 16335.0654296875 174.0996856689453 6922.81689453125 175.10720825195312 3538.72900390625 176.11544799804688 4826.31982421875 186.1041259765625 4295.83935546875 187.11187744140625 5018.25 189.12750244140625 35567.2734375 190.13088989257812 21834.93359375 191.1432342529297 11529.4638671875 192.1465606689453 7412.6953125 200.11941528320312 5932.94970703125 201.1226806640625 4688.28515625 201.1281280517578 6939.37451171875 203.1343536376953 4933.07958984375 203.1431884765625 276865.6875 204.1465606689453 172768.390625 215.14321899414062 41124.671875 216.1464385986328 31087.306640625 216.15155029296875 3359.494140625 217.15943908691406 3418.226806640625 217.21414184570312 2994.52294921875 219.13818359375 41344.46484375 220.141357421875 33974.07421875 225.2996063232422 4303.58056640625 227.38925170898438 3631.025634765625 231.1380615234375 9208.75390625 232.14170837402344 5179.90576171875 232.16976928710938 74848.7734375 233.16622924804688 4848.36279296875 233.1732177734375 55471.56640625 251.4742431640625 3155.020751953125 261.14874267578125 164781.4375 262.1520690917969 125531.9375 278.17535400390625 70384.578125 279.1787109375 59963.9140625 382.33270263671875 5724.42236328125 383.33551025390625 9971.484375 527.4656982421875 29501.34375 537.3226318359375 3215.964111328125 573.4715576171875 35528.62890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0E PEPMASS=570.457337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0E SCANS=2124 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-001i-4900020000-deb9caecbc879f6141ec MS2_EXPLAINED_INTENSITY=0.8207 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.67091369628906 2958.9521484375 63.49149703979492 8935.0341796875 66.49876403808594 2937.498046875 67.05425262451172 6823.54150390625 69.06993865966797 6473.6240234375 70.06517791748047 7379.09716796875 70.664794921875 2843.0673828125 71.08558654785156 11681.8076171875 78.57889556884766 3350.19482421875 84.04451751708984 3955.010498046875 84.08082580566406 343519.3125 85.08395385742188 3342.578857421875 85.10130310058594 4598.39208984375 86.09644317626953 4649.3017578125 87.04405212402344 3134.532470703125 89.05973052978516 16822.85546875 95.08551788330078 6094.7685546875 100.07987976074219 2875.080078125 103.0389404296875 3616.2744140625 105.06986999511719 4029.077880859375 110.07136535644531 15593.7470703125 111.09176635742188 3933.623291015625 112.07567596435547 3949.36279296875 115.05437469482422 8125.3681640625 117.05741119384766 9942.6767578125 118.06523132324219 5640.02490234375 129.1024169921875 173774.984375 130.06529235839844 38706.796875 130.08642578125 37596.86328125 132.0809326171875 74688.1171875 133.08627319335938 14741.2041015625 136.07579040527344 7463.677734375 142.06527709960938 16703.06640625 144.0807647705078 7190.0 146.0601806640625 15991.2021484375 147.11294555664062 71377.75 152.9539337158203 3027.0185546875 156.07681274414062 11026.58203125 158.06019592285156 4048.720458984375 159.08738708496094 5707.6865234375 159.09182739257812 194923.390625 159.0961151123047 7528.337890625 160.07591247558594 9459.7109375 169.07630920410156 6522.81103515625 170.06015014648438 23646.013671875 177.11199951171875 3960.30029296875 187.08673095703125 9120.6630859375 188.07069396972656 17082.6796875 194.72808837890625 3081.646728515625 242.94737243652344 2777.783203125 313.97576904296875 2919.914794921875 349.32196044921875 6247.2646484375 363.25 3366.346435546875 363.3995056152344 3596.88525390625 367.3321838378906 44445.9453125 397.3213195800781 21133.04296875 425.31695556640625 16355.697265625 553.4109497070312 5017.35693359375 554.435546875 3335.728759765625 555.294921875 2796.45361328125 558.1991577148438 3858.5556640625 571.3368530273438 22405.435546875 571.3915405273438 6918.9697265625 571.4220581054688 188219.84375 571.46435546875 3851.293701171875 572.4247436523438 7061.35302734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0F PEPMASS=570.458618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0F SCANS=2857 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-6500190000-3c259199cf6fa85f3a2c MS2_EXPLAINED_INTENSITY=0.5978 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.38333511352539 24576.59375 62.0246467590332 12188.4736328125 63.38451385498047 186152.3125 63.38943099975586 33064.23828125 65.734619140625 12919.923828125 67.05426025390625 45531.76953125 68.04949951171875 29449.744140625 69.06995391845703 45184.3203125 70.06515502929688 1712655.75 71.04918670654297 144238.140625 71.08556365966797 104029.234375 72.08080291748047 197116.6875 74.02376556396484 17962.310546875 74.06008911132812 18605.66015625 81.06988525390625 81360.828125 83.08562469482422 16747.384765625 84.04442596435547 18949.0390625 84.08080291748047 1016198.9375 85.07611846923828 28343.34375 85.08415222167969 210823.578125 85.1011962890625 67951.5390625 88.07569122314453 15056.5615234375 95.06041717529297 123571.0390625 95.08554077148438 94908.3515625 95.32461547851562 13094.7568359375 97.07612609863281 119753.921875 97.10125732421875 25091.609375 98.06016540527344 24907.36328125 102.05506134033203 44556.5703125 104.82684326171875 13000.2890625 109.10128021240234 36370.3359375 110.07128143310547 73078.1875 111.07459259033203 11645.1728515625 112.08705139160156 555364.6875 113.07101440429688 36326.46484375 114.10273742675781 97891.453125 115.08667755126953 204467.609375 116.07073211669922 499463.15625 116.07337188720703 27575.330078125 128.1309051513672 12077.3251953125 128.19842529296875 11973.2783203125 129.1023712158203 379470.0625 130.04994201660156 35533.1640625 130.08636474609375 66561.4765625 130.09756469726562 112854.9296875 130.10569763183594 81577.28125 131.08966064453125 17942.73828125 138.0915069580078 16073.083984375 138.74526977539062 12705.06640625 143.19415283203125 13021.9990234375 147.11297607421875 119684.5 148.11634826660156 28470.546875 154.0862579345703 13848.552734375 155.11767578125 13331.158203125 158.0924835205078 555892.25 159.07650756835938 13416.037109375 168.2262725830078 12897.2490234375 174.18775939941406 11818.44921875 175.11903381347656 201205.15625 205.80599975585938 13337.8017578125 208.55377197265625 12233.9951171875 224.1030731201172 15375.1748046875 233.64854431152344 14370.4326171875 238.953369140625 14347.5400390625 241.12966918945312 38761.0859375 247.51901245117188 12746.8994140625 268.72760009765625 14121.87890625 300.16375732421875 14715.931640625 312.32666015625 50485.90625 345.0226745605469 12410.08203125 366.3738098144531 17069.25 370.9936828613281 12734.294921875 409.379150390625 25501.01171875 409.6803894042969 12067.041015625 410.3630065917969 111895.7265625 423.39471435546875 21342.814453125 424.3987731933594 66123.8125 426.015380859375 12518.6494140625 451.4014587402344 24994.966796875 452.3852844238281 33808.04296875 469.411376953125 734324.375 469.4333801269531 15611.4033203125 518.393310546875 15910.1298828125 535.4225463867188 46579.38671875 552.4207763671875 23802.56640625 552.4482421875 518846.90625 552.4932250976562 32248.673828125 553.451904296875 20020.451171875 567.1219482421875 14433.033203125 570.3994140625 17640.546875 570.4152221679688 48810.87109375 570.42578125 48178.296875 570.4591064453125 4317321.5 570.5012817382812 623452.0 571.4620971679688 36172.7421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0G PEPMASS=570.458855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0G SCANS=3481 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-7500090000-5a3bfc39a549b103974b MS2_EXPLAINED_INTENSITY=0.576 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.38450622558594 1034066.0625 67.05429077148438 217872.78125 67.13219451904297 61531.14453125 67.2132339477539 75668.046875 67.28582000732422 67265.484375 70.06330871582031 85122.828125 70.0651626586914 6542198.5 71.04920959472656 377242.21875 71.08555603027344 262750.34375 72.08084106445312 651361.875 74.023681640625 89058.9609375 74.06007385253906 5648411.5 81.06985473632812 336550.5 83.08551025390625 130754.015625 84.04442596435547 2151534.25 84.08082580566406 1006274.75 85.10121154785156 200093.796875 95.0604476928711 323456.375 95.0855941772461 303884.125 95.16880798339844 80629.6484375 97.07611846923828 353182.5 97.10125732421875 137491.109375 98.06005096435547 139982.3125 98.07133483886719 119312.921875 98.93856048583984 74719.3203125 99.59814453125 66793.5703125 100.05055236816406 393985.375 101.07093811035156 92131.640625 102.05503845214844 467283.78125 105.07792663574219 69261.0078125 109.10140228271484 104136.75 111.11707305908203 104338.5625 112.08708953857422 1258910.875 112.47161102294922 73220.859375 113.07101440429688 143036.1875 114.10269927978516 603212.375 115.08670043945312 992621.125 116.07075500488281 1965325.0 122.23485565185547 65812.7890625 125.07115936279297 72099.4765625 125.5211181640625 73314.265625 126.06631469726562 156959.34375 129.1023712158203 846012.375 130.0499725341797 1032691.75 130.0976104736328 679597.75 134.51611328125 65846.8671875 138.06637573242188 92121.8125 140.08184814453125 95866.34375 141.06578063964844 84752.203125 141.10223388671875 106874.0546875 144.076904296875 233928.28125 147.07655334472656 1141722.75 150.10289001464844 141993.734375 153.4107666015625 63224.3203125 157.10850524902344 132440.0625 158.0924835205078 1625832.75 168.772216796875 71201.0234375 173.0921630859375 114051.953125 175.11907958984375 2267180.5 178.0977020263672 150765.8125 180.11358642578125 108027.09375 194.1476287841797 69259.484375 196.10806274414062 100095.5546875 198.08740234375 135352.015625 199.10800170898438 131508.078125 205.01324462890625 65907.1953125 211.4502410888672 75299.890625 213.13514709472656 164582.734375 215.32911682128906 68839.8671875 224.10342407226562 84253.5390625 259.1404724121094 121719.0625 276.1666259765625 152044.21875 285.7690124511719 69772.7265625 300.0587463378906 65502.6640625 315.6343688964844 70825.9609375 350.3409423828125 164939.03125 351.337158203125 75539.6875 352.3211364746094 114093.921875 378.3373107910156 159066.0 396.3477783203125 89111.8046875 400.2226867675781 69535.5546875 423.3951416015625 119399.9375 458.15753173828125 78644.2890625 469.4124755859375 117831.5390625 508.42242431640625 216640.484375 526.43408203125 99193.7734375 528.4368896484375 75978.5234375 552.4486694335938 201592.6875 570.4591674804688 24629290.0 571.4619140625 196014.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0H PEPMASS=570.458589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0H SCANS=3406 ADDUCT=[M+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-00di-7500190000-8070d8871b63f42fa24b MS2_EXPLAINED_INTENSITY=0.5953 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.12657165527344 71689.859375 63.384517669677734 1036602.5 63.60427474975586 69858.4921875 65.79829406738281 69151.40625 67.05426025390625 237847.734375 68.04952239990234 128128.8984375 68.21157836914062 60137.8671875 69.06998443603516 110512.8671875 70.06336975097656 90338.921875 70.0635986328125 115662.28125 70.0651626586914 10129699.0 71.04918670654297 760247.9375 71.0855712890625 569809.375 72.08080291748047 1012160.0 74.0600814819336 1149982.75 77.56026458740234 66126.90625 81.06989288330078 326457.375 82.06519317626953 80050.65625 83.08553314208984 94353.6171875 84.0444564819336 455922.75 84.08082580566406 1655532.875 85.07609558105469 323468.65625 85.10124969482422 265613.75 88.07568359375 197418.25 93.84619140625 65660.3359375 95.06046295166016 785175.375 95.08562469482422 400442.40625 96.04451751708984 85697.4140625 97.0760726928711 582307.0625 98.06004333496094 156221.015625 101.07101440429688 213332.796875 102.05506896972656 297920.78125 104.04216003417969 61582.76171875 109.10137176513672 104677.84375 110.09662628173828 75775.9375 112.08705139160156 3363755.25 113.07107543945312 322146.09375 114.05513000488281 91157.875 114.10272979736328 738831.5625 115.08673858642578 1717122.75 116.07075500488281 1227206.5 120.06558990478516 359684.71875 124.41215515136719 64675.3359375 129.10238647460938 1056096.875 130.09762573242188 821402.6875 133.09716796875 73468.6171875 138.06617736816406 78936.8671875 141.06600952148438 138810.765625 141.10218811035156 105411.4375 145.1409912109375 74860.8515625 146.38201904296875 82793.96875 153.1020965576172 87039.53125 155.1180419921875 85575.9921875 156.06573486328125 87395.9296875 156.86068725585938 61918.0625 157.10842895507812 82636.4765625 157.85073852539062 65855.15625 158.09249877929688 1691952.625 158.09666442871094 67891.859375 167.8097381591797 64020.82421875 175.11428833007812 89897.140625 175.1190643310547 1509745.375 190.2294464111328 62737.08203125 196.0179443359375 62261.77734375 199.10784912109375 195285.59375 201.09815979003906 123151.1171875 205.99295043945312 63813.30078125 213.13510131835938 77787.390625 213.22122192382812 69412.484375 217.87265014648438 69332.046875 224.1030731201172 119105.3515625 227.02621459960938 70121.1171875 241.1299591064453 224303.5625 242.11366271972656 97078.7421875 258.15618896484375 444799.4375 259.14044189453125 223466.328125 272.7672119140625 68927.2265625 276.16680908203125 93558.78125 312.32659912109375 582568.4375 388.87640380859375 75016.21875 395.3634033203125 99223.390625 406.3802185058594 149142.28125 410.3637390136719 262837.46875 423.39483642578125 277387.9375 424.38653564453125 66874.1796875 434.3742980957031 130055.3203125 451.4004821777344 579227.125 452.3855895996094 121934.3671875 469.4115295410156 1399525.75 535.4224243164062 137913.359375 551.2449951171875 77569.703125 552.45068359375 390831.25 570.4000244140625 125647.3125 570.4591674804688 24225794.0 571.4632568359375 127598.5625 572.634521484375 64806.515625 593.2416381835938 66977.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0I PEPMASS=552.447916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(37)34-25(21-20-23-33-30(31)32)28(38)35-27(24(2)36)29(39)40/h24-25,27,36H,3-23H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33)/t24-,25+,27+/m1/s1 INCHIAUX=RRPINMZCZKCBKM-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0I SCANS=2752 ADDUCT=[M-H2O+H]+ EXACTMASS=569.45162 FORMULA=C30H59N5O5 SPLASH=splash10-0udi-6300090000-9d6adfc061afdadea702 MS2_EXPLAINED_INTENSITY=0.5415 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556640625 275694.03125 61.38332748413086 1123250.875 67.05430603027344 289998.78125 67.05535888671875 49205.73828125 67.30059051513672 47590.4609375 68.04951477050781 253648.265625 69.06993103027344 186738.65625 70.06288146972656 78427.140625 70.06515502929688 11900803.0 70.70904541015625 50655.22265625 71.04917907714844 1429978.5 71.08558654785156 530622.9375 72.08084106445312 658331.6875 74.06009674072266 272109.4375 81.06991577148438 389942.90625 82.06514739990234 90498.2578125 83.08558654785156 128027.2421875 85.02838897705078 72146.4453125 85.07605743408203 436989.8125 85.10116577148438 301591.59375 87.07914733886719 64432.9921875 88.07572174072266 820013.375 89.39334869384766 53137.05859375 92.34923553466797 47893.44140625 95.06043243408203 1771283.625 95.08558654785156 479335.4375 96.04438018798828 64071.38671875 97.07608032226562 1016858.5 97.1011962890625 105401.3046875 98.06008911132812 171675.234375 100.59394073486328 48448.7421875 102.05500793457031 153408.09375 109.10135650634766 128778.3984375 112.08702850341797 5550030.5 113.07103729248047 308782.78125 114.10272979736328 556855.6875 115.08672332763672 2048028.125 116.21060180664062 49517.96484375 118.07254028320312 48282.0234375 125.071044921875 75440.203125 130.09767150878906 406192.9375 140.08180236816406 133736.765625 140.14857482910156 60284.98828125 154.0864715576172 70741.421875 166.0976104736328 80451.53125 169.0013427734375 67621.9375 178.09750366210938 109609.546875 181.09298706054688 49293.87109375 181.09715270996094 322977.5 182.0813751220703 282585.0625 183.97659301757812 62469.43359375 196.10812377929688 156845.6875 198.12384033203125 843995.1875 199.10765075683594 329337.875 213.13442993164062 69864.9140625 214.1276397705078 54014.18359375 224.1028594970703 469979.0625 241.12960815429688 1529435.75 256.5683898925781 60770.53515625 258.1565246582031 153749.015625 278.12774658203125 50009.5078125 294.3154602050781 51581.65234375 302.0572204589844 56488.03515625 312.3263244628906 1399374.75 312.3371276855469 94188.375 337.5201416015625 67769.84375 361.4339904785156 55519.39453125 378.337890625 58162.43359375 390.3844909667969 188961.3125 406.37896728515625 367224.125 434.37445068359375 218597.859375 451.4007873535156 209692.03125 493.400146484375 86018.4453125 494.85321044921875 59730.63671875 535.4224243164062 174591.453125 552.392822265625 211041.6875 552.4024658203125 127181.2890625 552.4484252929688 29754142.0 552.5048828125 143691.703125 553.4523315429688 363437.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0J PEPMASS=655.490293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(44)42-32(24-21-26-40-37(38)39)35(45)43-33(36(46)47)27-29-28-41-31-23-20-19-22-30(29)31/h19-20,22-23,28,32-33,41H,2-18,21,24-27H2,1H3,(H,42,44)(H,43,45)(H,46,47)(H4,38,39,40)/t32-,33-/m0/s1 INCHIAUX=QOBNMFOOLZBSPJ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0J SCANS=3746 ADDUCT=[M+H]+ EXACTMASS=654.48325 FORMULA=C37H62N6O4 SPLASH=splash10-0a4i-5700109000-2583cd02d62a7bf5b7fc MS2_EXPLAINED_INTENSITY=0.5747 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.0699691772461 54398.28515625 70.06517028808594 4229385.0 70.76885223388672 27994.294921875 71.04918670654297 199681.75 71.0855712890625 108901.609375 72.0808334350586 392293.0625 72.8324966430664 523298.4375 73.70987701416016 25411.333984375 76.02154541015625 75369.65625 79.7446517944336 30324.8515625 79.98668670654297 29521.03515625 81.06986999511719 130397.84375 83.08554077148438 39008.015625 85.07599639892578 142602.0 85.10118865966797 101790.3046875 88.07572937011719 53769.5703125 95.06045532226562 415005.375 95.08563995361328 175532.28125 96.0442123413086 47196.765625 97.07604217529297 351617.03125 97.10110473632812 33613.58984375 98.0601577758789 206884.046875 104.052978515625 49313.53515625 107.04925537109375 150873.546875 112.08706665039062 1512668.875 113.07102966308594 66130.2421875 114.10274505615234 425953.0 115.054443359375 31655.208984375 115.08674621582031 729896.375 116.07077026367188 526646.5625 118.06277465820312 48053.89453125 118.06519317626953 244494.84375 130.0652618408203 416985.8125 130.0976104736328 370461.0625 132.08090209960938 362420.09375 140.08187866210938 90782.2890625 142.06515502929688 144569.71875 144.0809326171875 156567.109375 145.0780487060547 28824.05859375 146.06015014648438 698234.125 150.0585479736328 93031.5234375 151.0616455078125 38059.91015625 152.05429077148438 98675.578125 157.1085968017578 78411.4140625 158.09249877929688 724810.5625 159.091796875 1153420.25 169.07627868652344 31949.892578125 170.06015014648438 182782.015625 174.3203125 28214.6171875 175.11904907226562 560577.25 182.01272583007812 30200.669921875 187.08668518066406 42704.7421875 188.07077026367188 911352.0 198.08770751953125 38157.25 203.2806854248047 28078.9609375 205.09750366210938 103336.4921875 227.38743591308594 36339.99609375 251.9188690185547 29533.763671875 264.7336730957031 28799.12890625 296.4994201660156 27880.296875 298.16656494140625 41050.5546875 299.1510925292969 40761.16015625 301.16607666015625 31711.779296875 312.3262023925781 217910.5 344.17230224609375 147681.984375 384.45806884765625 28867.923828125 391.3687438964844 31611.255859375 398.3085632324219 33759.53125 409.3787536621094 61088.24609375 410.363037109375 219225.328125 426.1524353027344 28531.755859375 434.3750305175781 38494.26171875 435.3716125488281 31094.0234375 440.9793701171875 30590.5390625 451.4012451171875 269021.46875 452.3848876953125 102755.2890625 469.4116516113281 780889.4375 469.4317626953125 21233.109375 506.3341979980469 31081.455078125 588.928955078125 36997.51953125 651.4906005859375 30977.2734375 655.4906616210938 12549001.0 656.4951782226562 159533.015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0K PEPMASS=655.490662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-34(44)42-32(24-21-26-40-37(38)39)35(45)43-33(36(46)47)27-29-28-41-31-23-20-19-22-30(29)31/h19-20,22-23,28,32-33,41H,2-18,21,24-27H2,1H3,(H,42,44)(H,43,45)(H,46,47)(H4,38,39,40)/t32-,33-/m0/s1 INCHIAUX=QOBNMFOOLZBSPJ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0K SCANS=3773 ADDUCT=[M+H]+ EXACTMASS=654.48325 FORMULA=C37H62N6O4 SPLASH=splash10-0a4i-2800009000-4c2a105e8309dfa78f37 MS2_EXPLAINED_INTENSITY=0.5301 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.065185546875 4020131.0 71.04920196533203 172225.140625 71.08557891845703 104916.984375 71.33760070800781 50081.90234375 72.08084869384766 353855.03125 72.83250427246094 1058049.25 81.06990814208984 86073.4375 83.08563995361328 61871.9765625 84.08080291748047 141654.96875 90.10346221923828 45802.6796875 94.14371490478516 45109.9765625 94.59423828125 45850.078125 95.0604019165039 94155.28125 95.08565521240234 148524.59375 97.07611083984375 177011.109375 97.52628326416016 54824.875 98.06010437011719 115992.3984375 100.05055236816406 171837.515625 100.69609832763672 47177.42578125 107.04927825927734 84212.7734375 109.10118103027344 102483.4375 110.52584838867188 58664.63671875 112.08705139160156 827648.4375 113.0710678100586 81785.46875 113.51242065429688 46082.31640625 114.10270690917969 242991.515625 115.05433654785156 228670.953125 115.08677673339844 406726.78125 116.07077026367188 930066.875 117.05750274658203 267524.90625 118.06520080566406 311637.3125 118.93585968017578 60741.55859375 129.87449645996094 48673.609375 130.06527709960938 1919924.625 130.09765625 496705.75 132.0809326171875 3345324.25 133.09742736816406 76722.3203125 136.72459411621094 44631.83984375 138.06607055664062 48884.2421875 140.08206176757812 60695.703125 141.0662384033203 62757.109375 142.06521606445312 582835.5 143.07284545898438 66203.8359375 144.08087158203125 267183.5625 146.0602264404297 331816.875 150.058349609375 54292.03125 158.09249877929688 757065.375 159.07699584960938 42487.35546875 159.09178161621094 9452857.0 160.0757293701172 358917.3125 161.32846069335938 56337.08984375 162.40077209472656 50009.62109375 169.07626342773438 111455.21875 170.06027221679688 840494.1875 170.0924072265625 157479.078125 172.34909057617188 45654.86328125 175.1190948486328 1750067.75 184.08706665039062 120180.421875 187.08673095703125 177275.609375 188.07070922851562 412227.0625 195.38766479492188 51846.8984375 196.0720672607422 83380.1328125 198.08743286132812 227982.453125 227.38612365722656 57417.71484375 232.61727905273438 49627.53125 235.39747619628906 56750.68359375 236.11863708496094 65184.171875 236.32232666015625 50712.8125 256.0969543457031 51488.93359375 288.5478515625 51782.50390625 292.71124267578125 48675.74609375 295.7989196777344 45452.57421875 299.1506652832031 318804.875 326.33770751953125 51176.8203125 327.14532470703125 130583.984375 344.1722106933594 97937.3125 351.3374328613281 116234.9765625 361.1973876953125 47757.734375 446.8143615722656 52539.38671875 451.4002380371094 95106.9140625 452.3846435546875 55362.47265625 453.3844909667969 155254.515625 469.4110412597656 311403.65625 478.5820617675781 50848.01953125 481.379638671875 180960.625 554.5408935546875 48649.0078125 555.923095703125 50173.59765625 619.2706298828125 54985.0390625 628.0916137695312 49342.64453125 637.4796752929688 88047.34375 655.4906005859375 25905894.0 656.494140625 500722.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0L PEPMASS=632.473841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(42)39-30(20-19-26-38-35(36)37)33(43)40-31(34(44)45)27-28-22-24-29(41)25-23-28/h22-25,30-31,41H,2-21,26-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)(H4,36,37,38)/t30-,31-/m0/s1 INCHIAUX=IXJHBIOXRAJLKI-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0L SCANS=3266 ADDUCT=[M+H]+ EXACTMASS=631.46727 FORMULA=C35H61N5O5 SPLASH=splash10-001i-4500009000-60726210270b361b9b82 MS2_EXPLAINED_INTENSITY=0.5139 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05428314208984 453305.34375 68.04646301269531 207909.28125 68.04953002929688 357280.21875 69.0699234008789 344291.71875 70.06515502929688 21478650.0 70.27513885498047 3453410.75 70.99044036865234 183861.921875 71.04916381835938 907936.875 71.08555603027344 801309.1875 72.08081817626953 1720255.0 73.89826965332031 158562.6875 74.02383422851562 213931.984375 75.26209259033203 177090.6875 81.06990051269531 472016.3125 83.0855484008789 200342.78125 85.03962707519531 242171.796875 85.07598114013672 420889.3125 85.10131072998047 394322.65625 91.05425262451172 4360056.0 95.06041717529297 1969484.75 95.08554077148438 755158.9375 96.33120727539062 171209.78125 97.07611083984375 1197878.0 98.06011199951172 531199.25 100.05072021484375 275883.03125 100.70513916015625 169609.5625 107.04927062988281 670604.4375 109.10140991210938 228680.84375 110.06001281738281 297269.09375 112.08704376220703 6915405.5 113.07107543945312 497488.75 114.10269927978516 1368567.375 115.08667755126953 3016739.0 116.07072448730469 2873624.25 119.04925537109375 3218536.75 123.04429626464844 287954.875 123.11705017089844 187929.03125 130.0977020263672 1813303.375 136.07579040527344 19173542.0 140.08180236816406 266366.3125 141.06590270996094 208327.015625 147.04425048828125 489465.84375 156.06570434570312 385045.21875 157.10867309570312 215577.078125 158.09249877929688 3737824.75 165.05482482910156 980969.0 167.37799072265625 184347.40625 167.84507751464844 192069.1875 170.0926055908203 256364.15625 171.5961456298828 186934.28125 175.1190643310547 3803254.75 182.08120727539062 413755.6875 196.49252319335938 164115.640625 206.092529296875 339436.78125 221.82398986816406 169150.078125 233.12835693359375 186333.25 253.77865600585938 165734.296875 259.6395568847656 172872.25 271.43756103515625 178218.46875 275.1502685546875 275220.03125 278.150390625 310527.3125 295.3575439453125 177576.53125 304.1297912597656 225669.015625 312.3264465332031 1437450.625 318.1380920410156 186594.59375 321.1560974121094 724369.6875 355.1413269042969 222110.09375 409.3792419433594 350451.375 410.3631591796875 1138815.375 434.3747863769531 435312.78125 451.4010009765625 1143706.75 452.3846740722656 298190.53125 469.411376953125 4090383.75 509.08013916015625 231259.078125 522.1356811523438 211819.921875 554.98876953125 198112.5 559.4532470703125 204899.625 603.9356079101562 198111.9375 610.67431640625 161514.171875 614.3881225585938 232339.265625 614.4617919921875 214642.46875 632.4744873046875 87070112.0 632.5425415039062 405213.65625 633.47802734375 825890.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0M PEPMASS=568.479286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(37)35-26(22-21-24-34-31(32)33)29(38)36-28(25(2)3)30(39)40/h25-26,28H,4-24H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,28-/m0/s1 INCHIAUX=FGFRIUYUKXKKAN-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0M SCANS=3846 ADDUCT=[M+H]+ EXACTMASS=567.47236 FORMULA=C31H61N5O4 SPLASH=splash10-014i-7400190000-3120ebdf4e5bab362b76 MS2_EXPLAINED_INTENSITY=0.5687 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567169189453 994312.5625 63.16459274291992 2125088.75 66.23744201660156 138136.984375 67.05431365966797 373576.625 67.15277862548828 121503.3203125 68.0495376586914 465527.34375 69.06991577148438 268297.4375 69.09310913085938 128438.90625 70.0651626586914 19115860.0 70.06671142578125 212377.390625 70.06697082519531 125324.265625 71.04918670654297 1281832.75 71.0855712890625 751665.0625 72.07889556884766 140484.53125 72.08081817626953 6818088.0 79.52509307861328 110986.265625 81.06989288330078 556789.5 83.08564758300781 226771.5 85.07604217529297 493416.9375 85.10121154785156 296081.40625 86.14025115966797 107463.15625 88.07572937011719 405039.84375 92.82777404785156 113368.1328125 95.06046295166016 1991711.5 95.08560943603516 715913.5625 97.07608795166016 1379848.375 97.1013412475586 229811.46875 98.06012725830078 600415.8125 99.8180923461914 109000.9375 112.08704376220703 7359501.5 113.07108306884766 718463.4375 114.10270690917969 1342046.5 115.08672332763672 2634114.0 116.07076263427734 3110169.75 118.08629608154297 513421.3125 118.08870697021484 119737.4375 124.11259460449219 148803.75 130.09764099121094 1026560.9375 140.08189392089844 135543.859375 140.52134704589844 111849.2265625 141.06613159179688 154437.34375 142.09756469726562 144205.40625 151.08929443359375 132886.875 152.10707092285156 170819.125 152.6759796142578 130619.265625 157.10841369628906 179382.125 158.09249877929688 2997892.0 168.14988708496094 131580.796875 169.13357543945312 214893.375 170.11781311035156 167726.34375 175.1190643310547 2924780.25 194.12889099121094 172178.375 198.1125946044922 137836.453125 210.6612548828125 111218.953125 211.1556396484375 211571.71875 214.1552276611328 366085.59375 215.139404296875 160739.109375 230.42027282714844 110897.9140625 240.13462829589844 174731.140625 257.1611633300781 907079.5625 261.89306640625 113250.6484375 266.8755187988281 121561.5078125 303.5158386230469 114585.4140625 312.3265075683594 1465194.75 375.4842834472656 117775.7265625 406.3797302246094 232144.421875 409.379150390625 275466.75 410.36285400390625 915713.0 434.37481689453125 428033.15625 451.4008483886719 743277.0 452.38470458984375 742486.375 469.4112548828125 5682866.0 568.4220581054688 298497.15625 568.4798583984375 50805548.0 569.4796142578125 143497.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0N PEPMASS=558.420959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asn-Asn (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C28H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(35)31-22(20-24(29)33)27(36)32-23(28(37)38)21-25(30)34/h22-23H,2-21H2,1H3,(H2,29,33)(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t22-,23-/m0/s1 INCHIAUX=YCIPLFGPCOHLCH-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0N SCANS=867 ADDUCT=[M+NH3+H]+ EXACTMASS=540.38869 FORMULA=C28H52N4O6 SPLASH=splash10-0aor-9810000000-ae40d7088791533a56f3 MS2_EXPLAINED_INTENSITY=0.8597 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.0491828918457 166082.390625 60.196598052978516 2781.319091796875 61.451255798339844 2998.0087890625 61.46013641357422 3175.3525390625 67.4599838256836 2677.3330078125 70.06510162353516 3843.25927734375 75.0440902709961 4641.71630859375 79.50575256347656 3161.38232421875 79.9004135131836 3233.385498046875 82.73750305175781 3168.79541015625 84.08082580566406 7596.50830078125 86.09650421142578 14708.3701171875 87.04409790039062 4361.28076171875 89.05979919433594 5371.298828125 91.46875762939453 3340.152587890625 99.08052825927734 6317.9677734375 101.09614562988281 6429.76708984375 102.66402435302734 2652.25927734375 105.06993103027344 10544.9296875 110.07138061523438 5341.14794921875 114.62775421142578 2799.367431640625 115.07550048828125 14720.1376953125 117.09113311767578 93398.484375 117.5842514038086 2705.638916015625 124.46038055419922 2845.63720703125 124.91575622558594 3178.4013671875 129.1021728515625 4933.544921875 141.8841094970703 2675.2255859375 146.32655334472656 2869.16748046875 149.8070526123047 3251.512939453125 153.87449645996094 3056.5849609375 159.43002319335938 2901.33984375 175.1330108642578 43654.8046875 176.4520721435547 3725.343017578125 233.17489624023438 23686.92578125 263.1427307128906 5147.9013671875 278.44287109375 3523.20751953125 291.2168884277344 8616.9599609375 316.2508850097656 2877.736328125 353.9087219238281 2968.912841796875 541.3944091796875 3896.466796875 558.4182739257812 7504.90869140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0O PEPMASS=556.395569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H53N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)31-24(22-25(30)33)28(37)32-23(29(38)39)20-21-27(35)36/h23-24H,2-22H2,1H3,(H2,30,33)(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=MDDTXRXIPWQPQS-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0O SCANS=3358 ADDUCT=[M+H]+ EXACTMASS=555.38835 FORMULA=C29H53N3O7 SPLASH=splash10-0a4i-8700090000-9009331d5cba90f16c56 MS2_EXPLAINED_INTENSITY=0.6229 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.15974044799805 42613.6171875 60.04445266723633 1396829.5 60.055686950683594 341834.0 61.827232360839844 559732.125 67.05429077148438 184938.03125 68.04959106445312 45871.5390625 69.0699691772461 102209.7265625 70.02877044677734 236593.09375 70.065185546875 3338133.25 71.04925537109375 92530.8203125 71.08551788330078 226520.0 72.0808334350586 221087.75 77.19316101074219 35922.33203125 78.44327545166016 45825.69921875 79.0113754272461 36086.63671875 81.06995391845703 109653.90625 82.06523895263672 43113.265625 83.0604019165039 47947.3671875 83.08560943603516 73228.96875 84.04444885253906 1634978.125 84.04611206054688 57246.1875 84.05557250976562 43931.609375 84.0808334350586 2161302.5 85.10128021240234 164534.046875 85.45877838134766 40065.01171875 86.83338928222656 34885.75 87.05538177490234 192897.890625 87.2761001586914 34776.58203125 88.03937530517578 650100.4375 92.04483795166016 37939.859375 93.9403305053711 36597.5078125 94.0652084350586 43830.98828125 94.88651275634766 36857.203125 95.06048583984375 78493.25 95.08564758300781 207681.734375 97.07608032226562 122994.1796875 98.06014251708984 48988.5078125 99.28064727783203 39997.0703125 100.05070495605469 129326.7734375 101.07101440429688 215632.0 101.1072998046875 50469.046875 102.05508422851562 74535.6640625 105.32319641113281 35448.96875 109.1011962890625 89414.5703125 109.64927673339844 38038.53515625 111.09175872802734 38563.65234375 112.0759048461914 44208.77734375 112.08709716796875 507832.9375 113.07112884521484 57980.00390625 114.10271453857422 144635.53125 115.08682250976562 453932.8125 116.07073974609375 828105.0625 129.1024169921875 1125344.5 130.050048828125 1771159.375 130.0532684326172 59468.8359375 130.06126403808594 246104.671875 130.0865020751953 87502.5859375 130.09771728515625 287737.28125 133.09738159179688 44802.76953125 135.75823974609375 39840.2578125 136.0394744873047 139848.625 136.0870819091797 66201.25 139.08685302734375 128908.640625 141.1026153564453 59384.8671875 147.07656860351562 2453053.75 147.1129608154297 145485.578125 148.06021118164062 41608.96484375 151.60421752929688 39334.64453125 158.09249877929688 696546.4375 166.0977783203125 69484.4140625 175.11907958984375 913281.6875 185.05584716796875 118151.4765625 185.0923309326172 146905.328125 198.08779907226562 59462.84765625 199.11874389648438 55617.36328125 203.10263061523438 73463.6328125 210.08770751953125 146638.953125 226.11868286132812 46184.68359375 227.38824462890625 44839.6015625 244.09303283691406 56211.28515625 244.14129638671875 52040.703125 245.0767059326172 39659.234375 245.124755859375 49561.05078125 252.8113555908203 39858.3671875 262.1397705078125 38335.6015625 262.1513366699219 65845.078125 297.7460021972656 40855.5078125 298.9007568359375 50796.5703125 312.32635498046875 80260.7890625 336.3262939453125 45395.421875 351.33697509765625 41691.78515625 362.69366455078125 38086.21875 405.3843994140625 58839.796875 409.34326171875 94440.5 410.3271484375 68228.3671875 423.3951110839844 391555.28125 493.3652038574219 99539.015625 508.4228210449219 95731.75 532.3858032226562 47357.796875 538.4365234375 195676.953125 556.3880615234375 60714.40234375 556.4439086914062 12839011.0 556.4736938476562 105368.0546875 557.447265625 211888.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0P PEPMASS=555.411438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0P SCANS=3264 ADDUCT=[M+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-001i-9800110000-b12e9f76b851967894f1 MS2_EXPLAINED_INTENSITY=0.902 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01073455810547 26671.3046875 61.716651916503906 20350.48046875 61.825931549072266 7862.6396484375 61.82714080810547 8709.6396484375 64.49210357666016 6912.7880859375 67.05427551269531 66228.1953125 67.7081298828125 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7385.42431640625 480.4143981933594 7981.32958984375 492.3788146972656 15854.232421875 493.34197998046875 9195.3310546875 493.3638610839844 174867.625 494.3665771484375 9013.4189453125 507.0007629394531 7448.1298828125 520.3741455078125 8946.349609375 521.358154296875 39939.953125 538.3842163085938 17621.0 538.4208984375 22694.708984375 555.4473266601562 401108.0625 556.439453125 196485.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0Q PEPMASS=537.400841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0Q SCANS=3437 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-08g0-1900030000-c8107f4fcc54b52a72dd MS2_EXPLAINED_INTENSITY=0.7869 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 179327.21875 57.710182189941406 103701.328125 57.71415710449219 76172.609375 58.294593811035156 86017.1328125 59.71141052246094 701470.875 60.04442596435547 2137324.75 61.24291229248047 74419.484375 63.02629852294922 63334.8125 63.949459075927734 65246.4140625 68.04953002929688 175000.25 71.08554077148438 182487.4375 81.04472351074219 258995.953125 81.06993103027344 93043.6015625 82.05261993408203 341425.53125 82.94517517089844 68303.3828125 83.0604019165039 2130266.0 87.1118392944336 70242.796875 88.41556549072266 72065.203125 93.0447769165039 1588185.25 94.73167419433594 81477.3671875 95.06043243408203 2504752.5 99.05531311035156 189429.171875 99.79595947265625 77075.2421875 107.06047058105469 114274.2578125 108.0557632446289 293566.71875 109.10118865966797 103686.1328125 110.06694030761719 131821.546875 110.07135009765625 27528464.0 110.0764389038086 132556.578125 110.56442260742188 90012.4375 111.05532836914062 203145.640625 111.07476043701172 115746.03125 112.08704376220703 183172.75 122.07141876220703 620398.3125 124.0870361328125 237209.09375 124.14511108398438 74438.296875 134.0713348388672 432582.0 136.08702087402344 178543.484375 137.232177734375 76936.484375 138.0662384033203 229786.40625 139.05038452148438 84303.15625 144.2843475341797 92689.375 150.06613159179688 230032.71875 152.0818328857422 507135.625 156.07681274414062 18220308.0 162.0662841796875 206258.359375 163.0373992919922 78409.3125 163.09799194335938 269558.25 166.0610809326172 259697.3125 167.09286499023438 518742.40625 175.38015747070312 85862.59375 179.09274291992188 797574.5 180.07667541503906 174796.6875 195.08758544921875 203067.015625 196.0718994140625 191017.875 197.10330200195312 417313.46875 199.1886444091797 72283.1484375 207.08779907226562 329041.40625 208.0719451904297 372440.53125 225.0984344482422 1378425.25 227.38487243652344 81472.953125 227.46412658691406 92318.8359375 230.51025390625 85711.9296875 243.10877990722656 1211248.125 261.3529357910156 80283.6796875 274.58575439453125 74967.9140625 275.3233947753906 75723.953125 305.6007080078125 75627.0703125 332.6143493652344 78062.0390625 341.6015930175781 76594.0703125 351.33721923828125 288230.90625 363.3368225097656 221907.703125 382.3316955566406 113571.1171875 388.7176818847656 89641.7890625 424.0116882324219 80653.6328125 445.3900451660156 196603.125 457.3905944824219 116423.4609375 489.3799743652344 544591.75 497.2655944824219 74602.2109375 501.3804626464844 622852.0625 519.3905029296875 2491953.75 535.9993286132812 80655.375 536.4823608398438 81597.4140625 537.401123046875 15318371.0 538.4034423828125 189513.203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0R PEPMASS=537.401059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)32-24(22-26(31)35)28(37)33-23(29(38)39)20-21-25(30)34/h23-24H,2-22H2,1H3,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=NYJXGSFJRMGXRM-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0R SCANS=3187 ADDUCT=[M-H2O+H]+ EXACTMASS=554.40434 FORMULA=C29H54N4O6 SPLASH=splash10-03di-3900220000-45046d65c87af62be332 MS2_EXPLAINED_INTENSITY=0.8771 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06987762451172 10162.498046875 57.710201263427734 24883.634765625 59.71139907836914 33267.734375 63.20135498046875 8761.8134765625 64.22167205810547 7698.96484375 64.98255920410156 7890.28076171875 67.3961410522461 8033.96142578125 68.04950714111328 28882.015625 71.08563995361328 12592.671875 71.21823120117188 7534.65869140625 78.00113677978516 8938.66015625 81.04473114013672 50319.2734375 82.05255889892578 17211.119140625 83.05872344970703 14696.419921875 83.0604019165039 585304.1875 83.06275177001953 10230.5087890625 84.08079528808594 10371.8701171875 84.25672912597656 11112.8505859375 85.95713806152344 9884.4912109375 91.05733489990234 15389.095703125 93.04476928710938 417152.90625 95.06041717529297 224779.546875 100.34150695800781 9251.587890625 101.1400146484375 8545.509765625 107.6351318359375 8843.4423828125 110.07130432128906 4102013.25 110.075927734375 11847.74609375 110.80807495117188 9100.453125 111.05541229248047 15303.0107421875 111.07472229003906 18864.51171875 122.07162475585938 11333.0595703125 124.08708190917969 16166.0478515625 124.89063262939453 8198.154296875 134.0713653564453 12122.9921875 137.6363525390625 10522.16796875 146.32212829589844 8022.3935546875 152.08187866210938 13898.689453125 156.07679748535156 83313.4765625 168.1587371826172 8591.767578125 179.0928497314453 13312.6728515625 201.89234924316406 8709.2412109375 207.08758544921875 22723.984375 225.09840393066406 64822.796875 243.10873413085938 86618.8125 257.3103942871094 9174.8515625 276.98590087890625 9608.5576171875 373.75445556640625 9996.0107421875 382.33282470703125 11358.4208984375 388.3690185546875 12748.427734375 404.3636779785156 480178.28125 432.3587341308594 772533.6875 433.3627624511719 22497.671875 450.3697509765625 41877.1796875 473.3847961425781 8824.4501953125 519.3907470703125 518840.78125 537.4012451171875 738144.375 537.4414672851562 17812.5546875 538.4046630859375 22108.98828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0S PEPMASS=484.37423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0S SCANS=2759 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9202100000-6e42c5dc5961fb3c5b2b MS2_EXPLAINED_INTENSITY=0.9628 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05425262451172 10879.052734375 57.06993103027344 66392.375 59.69097137451172 3247.15478515625 59.844581604003906 2746.68359375 67.05428314208984 26575.55078125 68.26618194580078 2979.56396484375 68.56755065917969 2740.967041015625 69.0699234008789 57968.515625 70.02879333496094 71741.4765625 71.06044006347656 3360.015869140625 71.08557891845703 47865.7109375 73.03971862792969 4323.03515625 74.02364349365234 5981.763671875 75.55648040771484 2983.207763671875 78.12865447998047 2682.674072265625 78.69718933105469 2797.5751953125 79.0542984008789 3117.510986328125 79.13320922851562 2787.138916015625 80.18218231201172 2787.36279296875 81.06990814208984 25893.59765625 82.15638732910156 2890.159423828125 83.0855941772461 19234.611328125 84.08082580566406 17050.23828125 84.59526824951172 2994.426513671875 85.03962707519531 8520.818359375 85.10120391845703 19842.79296875 86.09646606445312 268194.4375 86.09825897216797 6648.197265625 86.25971221923828 3510.79345703125 86.8035888671875 3552.254638671875 87.0553207397461 598991.75 88.03935241699219 21798.998046875 94.11972045898438 3213.418212890625 95.04926300048828 2731.123291015625 95.0855941772461 43749.984375 95.74247741699219 3266.184814453125 96.0445327758789 4966.6474609375 97.03968811035156 3236.356201171875 97.10126495361328 12735.55859375 98.02376556396484 12453.12890625 99.05541229248047 4592.0263671875 107.04925537109375 34628.46875 109.10130310058594 15340.2724609375 110.02376556396484 23532.087890625 113.107421875 12391.33203125 115.05035400390625 47201.20703125 119.892822265625 2796.42724609375 123.11701202392578 9543.505859375 124.0394515991211 5220.45703125 125.1326904296875 5524.537109375 129.1023406982422 9199.0673828125 129.52964782714844 2913.981689453125 130.82479858398438 3499.702392578125 132.1020050048828 42997.41796875 133.0609130859375 41256.30078125 133.08609008789062 5089.169921875 137.13262939453125 5322.56787109375 138.09130859375 15782.40625 139.14810180664062 3282.072265625 141.1024169921875 22377.109375 152.90684509277344 3112.52734375 155.1179656982422 31300.61328125 162.9924774169922 3162.35205078125 164.2790985107422 2935.7900390625 166.08648681640625 17393.833984375 182.2969970703125 3159.12255859375 183.11289978027344 37176.4453125 185.12905883789062 4221.91064453125 200.13961791992188 11890.3603515625 212.09173583984375 4554.81005859375 221.03530883789062 2944.378662109375 221.2270965576172 3855.19189453125 223.92771911621094 3396.372314453125 229.11862182617188 5375.2958984375 239.2371063232422 91705.15625 242.5455322265625 2752.920166015625 246.145263671875 7532.19921875 256.26416015625 18446.01171875 318.5153503417969 3453.96923828125 324.32635498046875 19622.146484375 325.2853698730469 47980.5546875 335.269287109375 5760.99072265625 338.9931335449219 3214.556396484375 352.3215637207031 11276.9853515625 353.28009033203125 225354.71875 356.53509521484375 2865.209716796875 421.3426818847656 157178.734375 424.43585205078125 2774.208984375 462.9776611328125 3014.8935546875 466.3651428222656 4929.77294921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0T PEPMASS=484.37443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-22(20-23(27)30)26(34)28-21-25(32)33/h22H,2-21H2,1H3,(H2,27,30)(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1 INCHIAUX=MOYQSOVDKJRSOQ-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0T SCANS=2502 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001j-9711000000-e2565bca1b3c9a1a16df MS2_EXPLAINED_INTENSITY=0.9816 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.80668640136719 2992.630859375 55.05427932739258 50740.6640625 56.04950714111328 34503.5078125 56.75460433959961 3807.58544921875 56.81880569458008 3528.747802734375 57.0699348449707 31136.759765625 60.91554641723633 3424.052490234375 64.51475524902344 3551.583251953125 67.05426788330078 6264.43994140625 69.06999206542969 8265.751953125 70.06514739990234 16608.615234375 71.0855941772461 14220.439453125 72.08080291748047 534769.875 74.06007385253906 5189.40185546875 81.06989288330078 7438.14453125 83.0604019165039 221374.484375 83.06202697753906 7704.4189453125 84.0444107055664 679635.25 84.080810546875 25205.576171875 85.02847290039062 12415.26171875 85.10121154785156 6523.52734375 85.5898666381836 3748.54541015625 86.86341857910156 3468.2119140625 87.05525207519531 3913.101806640625 88.07576751708984 6257.080078125 89.05976104736328 13801.8125 95.08551788330078 6363.287109375 101.07100677490234 77143.9765625 101.50615692138672 3037.533203125 102.05511474609375 13360.0224609375 102.0915298461914 3848.973388671875 107.0492935180664 15207.033203125 109.10099029541016 4643.88330078125 116.1072006225586 3774.38818359375 118.08636474609375 17880.365234375 129.06593322753906 20234.3125 129.1024169921875 13208.4951171875 130.0499725341797 472021.125 133.08602905273438 9680.9814453125 142.32138061523438 3381.322509765625 147.0764923095703 741593.375 148.07997131347656 3339.67041015625 155.11813354492188 4195.73681640625 182.12899780273438 4681.77734375 183.11293029785156 19586.064453125 227.26646423339844 3139.839111328125 228.03565979003906 3401.009521484375 228.1343536376953 11785.13671875 229.11834716796875 25466.466796875 229.3142852783203 3039.839111328125 238.2332000732422 3431.87890625 239.23709106445312 5662.28564453125 246.14500427246094 5162.298828125 248.3186492919922 3414.037109375 256.2511901855469 4096.75634765625 256.263671875 224316.359375 310.3105163574219 32313.783203125 322.2744445800781 12028.7236328125 327.2021789550781 4901.4921875 338.3056945800781 26412.931640625 339.3006896972656 25714.65625 367.29559326171875 209853.90625 368.3760070800781 3220.0517578125 434.584716796875 3678.919677734375 484.41094970703125 7394.14990234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0U PEPMASS=564.411969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)34-25(21-27(31)36)29(38)35-26(30(39)40)20-24-22-32-23-33-24/h22-23,25-26H,2-21H2,1H3,(H2,31,36)(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=OISNIGUZZBRLTM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0U SCANS=3156 ADDUCT=[M+H]+ EXACTMASS=563.40467 FORMULA=C30H53N5O5 SPLASH=splash10-03di-2910030000-5ab2ee88366581ba09f3 MS2_EXPLAINED_INTENSITY=0.8465 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82080078125 171003.359375 62.71266174316406 647507.1875 65.8714370727539 103529.5390625 67.05430603027344 122845.671875 67.25202941894531 98585.125 68.04960632324219 168313.46875 70.0287857055664 658541.4375 71.08560180664062 298910.71875 76.42656707763672 89831.40625 77.96990203857422 103755.2890625 81.04475402832031 474833.8125 81.06991577148438 323626.78125 82.0525894165039 203610.046875 83.06043243408203 3068831.25 85.10124969482422 133890.625 87.05535888671875 3259322.0 88.03939056396484 309107.34375 92.93250274658203 90381.1875 93.0447998046875 2018644.375 95.06046295166016 3600039.75 95.08560180664062 181272.21875 95.56056213378906 95282.59375 97.56114196777344 95103.9453125 98.02379608154297 207561.75 99.61785888671875 98863.9296875 108.05572509765625 208346.859375 109.0397720336914 93976.96875 109.0636215209961 221558.09375 110.06649017333984 89295.1640625 110.06705474853516 115313.1015625 110.0713882446289 35218252.0 111.05554962158203 233705.3125 112.08714294433594 102393.7578125 120.0558090209961 166147.59375 122.07146453857422 175786.8125 126.44467163085938 92991.46875 134.07151794433594 181679.625 135.0554962158203 138658.3125 136.05072021484375 1061346.625 136.0870819091797 346857.90625 144.055908203125 97826.1484375 152.054931640625 90464.8671875 152.60061645507812 106628.625 156.07687377929688 21356722.0 162.0663604736328 642844.0625 165.07725524902344 513760.875 166.06117248535156 238116.578125 172.0507354736328 269715.3125 179.09332275390625 134178.8125 183.82391357421875 92975.515625 189.07720947265625 305162.03125 190.06126403808594 3139125.75 191.0927734375 479873.1875 192.0768280029297 262443.5625 207.08782958984375 2054727.125 208.07180786132812 219566.46875 210.1603240966797 109441.75 217.07232666015625 267001.125 218.0565643310547 233606.484375 225.0986785888672 290992.1875 235.08282470703125 1250797.625 236.06678771972656 1182274.375 237.3799285888672 104849.1015625 252.10916137695312 620731.875 253.09339904785156 1577943.5 270.1199035644531 637033.75 288.76666259765625 95031.296875 295.83575439453125 98812.609375 312.3260498046875 119088.421875 315.7083435058594 95314.40625 320.60986328125 99465.6953125 363.3378601074219 228258.53125 383.2586975097656 98157.8984375 404.3638000488281 118788.2265625 432.3594055175781 273817.28125 489.8669128417969 105274.3125 502.4120178222656 173345.546875 529.3764038085938 253666.703125 538.6100463867188 117474.9921875 546.4016723632812 3266115.5 547.3857421875 4117967.0 564.412353515625 14929028.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0V PEPMASS=540.436951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0V SCANS=4107 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-008a-8901000000-2e70193f2340be1b18c5 MS2_EXPLAINED_INTENSITY=0.9663 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.50054168701172 13264.490234375 70.0651626586914 352766.71875 71.06853485107422 46040.98046875 71.08551788330078 15729.4404296875 72.0789566040039 14828.37890625 72.07917022705078 21390.408203125 72.08080291748047 1811161.5 74.90921020507812 10428.5185546875 78.53374481201172 11692.908203125 81.06988525390625 11835.0771484375 83.0604019165039 365450.96875 83.75303649902344 10704.998046875 84.0444107055664 2182055.5 84.08080291748047 153647.140625 85.02845764160156 40487.09375 85.10121154785156 12881.412109375 85.58219909667969 9771.35546875 87.05531311035156 15841.3291015625 88.0758056640625 14995.419921875 95.08556365966797 22257.515625 95.92383575439453 14212.2470703125 101.07102966308594 240490.125 102.05502319335938 54522.1484375 102.09136962890625 11822.44921875 113.73423767089844 10515.7744140625 117.75326538085938 11086.6953125 118.08641815185547 34641.09375 120.20503234863281 12208.3095703125 120.39942932128906 11469.865234375 121.37646484375 11335.5595703125 123.955078125 12233.8583984375 125.54013061523438 11083.19140625 129.06597900390625 37317.13671875 129.10238647460938 90342.828125 130.0500030517578 1907519.0 130.08641052246094 16473.771484375 138.09149169921875 13111.185546875 147.07650756835938 2591444.25 147.11293029785156 20232.748046875 148.20556640625 12176.3662109375 181.6441650390625 10630.4658203125 183.11273193359375 25473.880859375 188.2321319580078 12441.3427734375 203.17100524902344 10303.59375 219.04660034179688 11069.916015625 228.13458251953125 43973.00390625 229.11825561523438 56062.8671875 246.1453399658203 19617.3125 253.9226531982422 11388.6943359375 274.001953125 10927.6591796875 312.3262634277344 388613.8125 364.357666015625 19479.44921875 366.37298583984375 52819.671875 373.2584533691406 13990.8994140625 375.5508117675781 12229.5029296875 378.3372497558594 17020.982421875 383.5842590332031 13125.1728515625 394.3684387207031 42537.515625 395.3637390136719 42318.078125 423.3582763671875 356946.78125 423.395263671875 14449.501953125 451.2030944824219 12059.53515625 519.3422241210938 12031.9296875 540.4733276367188 50873.30859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0W PEPMASS=540.436968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H57N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(35)32-25(23-26(31)34)29(36)33-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=UYXSOMARIDBWAO-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0W SCANS=4251 ADDUCT=[M+H]+ EXACTMASS=539.42982 FORMULA=C30H57N3O5 SPLASH=splash10-000i-9200200000-43f799feb2dc5294daad MS2_EXPLAINED_INTENSITY=0.9473 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.03425979614258 20940.927734375 58.0651741027832 71777.640625 58.71281433105469 23203.47265625 59.060401916503906 48833.0 60.08084487915039 26159.3359375 64.08921813964844 22559.041015625 66.3104248046875 19299.923828125 67.05427551269531 123055.1875 69.06993103027344 368830.09375 69.30833435058594 19647.775390625 70.0287857055664 466258.53125 70.06517028808594 366783.09375 71.06851959228516 29162.890625 71.0855941772461 211816.6875 72.080810546875 123826.8203125 73.03971099853516 31386.978515625 74.02371978759766 149847.15625 74.47205352783203 20521.83203125 81.06990814208984 207670.546875 83.08557891845703 76173.625 83.12643432617188 18935.52734375 83.65299987792969 19626.453125 84.08080291748047 118717.9921875 85.03973388671875 64241.34375 85.10121154785156 122992.90625 86.09647369384766 3209447.75 86.79500579833984 20581.009765625 87.05533599853516 3492762.75 88.0393295288086 110345.4453125 94.95447540283203 20337.83203125 95.08557891845703 238230.0625 96.08090209960938 50448.6328125 96.23172760009766 19503.373046875 97.03968048095703 29940.34375 97.10125732421875 99014.4609375 98.023681640625 112143.0390625 102.09144592285156 46693.203125 104.44432067871094 18970.037109375 108.3009262084961 19855.453125 109.101318359375 119942.3671875 110.02372741699219 148344.1875 110.07147979736328 28092.56640625 110.09652709960938 25807.439453125 111.116943359375 54041.46484375 113.10742950439453 66863.8515625 115.05038452148438 259445.3125 116.03427124023438 31752.828125 119.51679992675781 24006.01953125 123.11691284179688 88769.25 123.67403411865234 20624.548828125 124.00006866455078 23634.12890625 124.03935241699219 46142.828125 125.13261413574219 24906.6875 129.10226440429688 22680.55078125 132.10208129882812 250238.140625 133.05824279785156 14333.9482421875 133.0609130859375 1004919.625 133.09738159179688 30750.912109375 133.84695434570312 22525.13671875 137.13258361816406 31753.048828125 138.09136962890625 109944.609375 141.1023712158203 96312.125 155.11801147460938 225774.84375 166.0863037109375 144572.796875 174.6528778076172 21843.734375 183.1129608154297 268504.15625 187.1077880859375 48534.03125 189.12342834472656 29597.265625 200.13943481445312 95768.8984375 200.9894561767578 19028.255859375 212.09202575683594 40553.640625 223.37257385253906 22007.146484375 228.13465881347656 24466.9921875 229.11849975585938 69629.6953125 246.14517211914062 60296.21875 246.87973022460938 23680.123046875 277.2892150878906 92347.0078125 283.2634582519531 43226.375 295.29962158203125 302606.03125 312.3262634277344 104958.5 340.3210754394531 102025.1796875 354.1046447753906 24076.681640625 364.3573303222656 44406.9921875 369.59649658203125 22904.849609375 380.3889465332031 233427.59375 381.34765625 195947.0 389.21826171875 22842.1796875 391.33349609375 29412.91015625 392.3521728515625 43365.50390625 408.38372802734375 149555.25 409.3428039550781 1140317.25 423.3948669433594 28833.37890625 459.39556884765625 27038.724609375 464.6629638671875 19859.126953125 477.4054260253906 1013961.1875 499.012939453125 22605.68359375 512.4835205078125 23444.236328125 540.4267578125 153886.1875 540.4739990234375 193379.171875 563.4716796875 23437.9453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0X PEPMASS=555.448167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0X SCANS=2976 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-053r-9610060000-9965690f527639e5bd9e MS2_EXPLAINED_INTENSITY=0.7175 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.716636657714844 772353.125 64.60355377197266 55398.50390625 67.05427551269531 426768.40625 69.0699462890625 230719.5625 70.02877807617188 1010947.5625 70.79508972167969 55922.0 71.08556365966797 330943.4375 73.96512603759766 52381.6015625 80.21405792236328 50794.41015625 81.06988525390625 352988.6875 82.06515502929688 169224.96875 83.08557891845703 125078.8125 84.08079528808594 16462113.0 84.0840835571289 96243.0234375 85.06483459472656 222417.28125 85.10121154785156 157547.90625 86.09651184082031 65106.9921875 87.05533599853516 4885079.0 88.03933715820312 1210215.25 90.43400573730469 55026.55078125 95.08557891845703 403983.625 98.02368927001953 251590.296875 99.22918701171875 50481.66796875 101.10748291015625 311020.1875 109.1012954711914 131142.0 110.0602035522461 55042.1953125 111.09186553955078 454995.09375 112.07584381103516 146744.625 115.05032348632812 124177.8515625 118.19234466552734 56403.8515625 121.52850341796875 63044.08984375 123.1168212890625 62419.3359375 124.85317993164062 69089.46875 128.0708465576172 107427.421875 129.1023712158203 7474664.0 130.08639526367188 3593890.5 135.47799682617188 53943.11328125 139.08670043945312 214197.296875 147.11289978027344 6151566.0 156.11318969726562 74338.0 157.09716796875 270133.84375 163.08697509765625 131947.921875 164.07073974609375 58461.47265625 166.09786987304688 72597.328125 167.08160400390625 152486.46875 180.1133575439453 184193.40625 184.10829162597656 372040.0625 185.09217834472656 79230.75 191.0814666748047 84507.515625 198.1240692138672 150918.328125 207.81849670410156 60175.54296875 208.1082305908203 172381.421875 209.0922088623047 791191.125 226.11880493164062 957665.5625 227.1028289794922 122865.859375 243.1453399658203 74194.3828125 244.12948608398438 313185.0625 261.156005859375 584116.6875 273.57733154296875 57778.5078125 276.1741943359375 56275.76953125 277.2887878417969 108381.0625 280.3522644042969 52431.32421875 290.0967712402344 50850.3984375 295.2997741699219 115917.9296875 312.32666015625 101769.5546875 333.5816345214844 53798.12109375 378.3727111816406 262902.4375 380.53253173828125 62604.91015625 381.3477478027344 104939.640625 390.66192626953125 63642.296875 409.3429260253906 517795.4375 421.7586975097656 56834.0625 423.39508056640625 68041.1640625 507.0827941894531 55357.6484375 519.427734375 206534.84375 520.4108276367188 240864.984375 537.437744140625 421891.9375 538.4216918945312 644871.75 555.3896484375 266595.8125 555.4481201171875 18205166.0 556.4515991210938 376319.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0Y PEPMASS=555.448086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)33-26(24-27(32)35)29(37)34-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=XGMQZVUKMQSPTK-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0Y SCANS=3173 ADDUCT=[M+H]+ EXACTMASS=554.44072 FORMULA=C30H58N4O5 SPLASH=splash10-003r-9700220000-9b4992a511bcff78bff6 MS2_EXPLAINED_INTENSITY=0.8586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.754764556884766 16306.451171875 61.71663284301758 97056.4296875 63.97980880737305 16086.98828125 67.0542984008789 124085.734375 69.0699462890625 90832.0234375 70.02884674072266 37821.671875 70.06520080566406 79481.6328125 71.02275085449219 17507.47265625 71.08558654785156 46853.45703125 74.02369689941406 72591.8671875 74.39637756347656 17341.833984375 81.06993865966797 48002.98046875 82.06509399414062 27145.419921875 83.08545684814453 17570.609375 84.07645416259766 17220.859375 84.07743072509766 19200.71875 84.0807876586914 7395900.5 84.08399963378906 36245.3515625 84.77991485595703 15308.3486328125 84.85006713867188 18789.931640625 85.06478881835938 37560.8125 85.0841293334961 19762.54296875 85.10123443603516 22892.560546875 87.05537414550781 154798.75 87.28365325927734 18463.64453125 88.0393295288086 89784.28125 88.79488372802734 16182.939453125 89.288818359375 18468.97265625 92.23190307617188 16271.330078125 93.83419036865234 15951.0791015625 94.06511688232422 37058.11328125 95.08557891845703 28593.787109375 95.82339477539062 17111.0390625 101.107421875 169346.75 103.75174713134766 18812.580078125 104.8026123046875 23973.91796875 109.1011962890625 17932.533203125 111.09180450439453 115818.6640625 111.31810760498047 16827.337890625 112.07583618164062 121692.0859375 112.1319808959961 16242.341796875 116.03437042236328 24688.2890625 127.24531555175781 15767.94140625 128.3289031982422 22509.453125 129.1023712158203 6006874.0 129.73133850097656 16322.2197265625 130.0863494873047 97044.40625 133.06094360351562 199703.296875 139.08682250976562 29674.16796875 147.1130828857422 105719.7578125 157.2032012939453 18321.154296875 160.7626495361328 16817.73828125 161.29251098632812 16998.408203125 175.1195526123047 18711.701171875 199.10797119140625 27497.21875 209.0926055908203 29429.05078125 226.11900329589844 47955.6875 244.12950134277344 21304.279296875 261.1561584472656 60663.9453125 376.9385070800781 17482.40625 378.3735046386719 31234.392578125 405.3841552734375 262287.5 423.3948059082031 1961232.25 424.39825439453125 38578.80859375 441.4046630859375 80820.8046875 473.1437072753906 17488.5078125 501.1651306152344 17870.625 520.410888671875 23130.03515625 537.4373168945312 73017.203125 538.4213256835938 242087.90625 555.4483032226562 2188830.75 556.4335327148438 164938.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX0Z PEPMASS=558.393292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX0Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX0Z SCANS=1571 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-0udr-9414100000-2ce7ddf8fbd8b2be7ed8 MS2_EXPLAINED_INTENSITY=0.9686 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01068878173828 124575.75 67.0543212890625 12124.5517578125 69.06993103027344 7753.8681640625 70.02877044677734 66684.96875 71.08555603027344 16567.716796875 80.98251342773438 3479.150634765625 81.06991577148438 16953.00390625 82.02877807617188 5978.4755859375 83.08555603027344 7946.39599609375 84.08079528808594 8244.8251953125 85.10116577148438 9270.2099609375 87.02637481689453 4822.6982421875 87.05391693115234 2325.256103515625 87.05532836914062 356457.28125 87.05720520019531 6388.62890625 88.03933715820312 14636.984375 89.0597915649414 7520.619140625 95.08553314208984 21807.373046875 97.1012954711914 8383.826171875 98.02369689941406 3592.522216796875 102.05494689941406 4237.2119140625 104.05293273925781 49479.73046875 105.06991577148438 10821.7197265625 109.1013412475586 8543.7568359375 110.07133483886719 10079.8642578125 111.05541229248047 3520.587646484375 114.1459732055664 3083.408203125 115.05036163330078 13470.71484375 121.06488037109375 3083.665283203125 124.03941345214844 10055.0478515625 125.07102966308594 7099.44775390625 125.13250732421875 2838.118408203125 130.97451782226562 3475.013671875 133.0318603515625 24139.046875 133.08628845214844 6248.37255859375 136.03953552246094 10399.994140625 137.8131103515625 2872.03369140625 150.05845642089844 104691.8359375 153.06588745117188 20701.740234375 157.0609130859375 13062.203125 159.05886840820312 12730.8935546875 165.6376190185547 3371.556884765625 182.04490661621094 10159.044921875 184.0431365966797 4087.920166015625 199.0712432861328 2804.612060546875 201.06948852539062 3417.1748046875 203.08531188964844 4071.503662109375 217.9370574951172 4080.905029296875 218.0961456298828 2967.328125 221.2266082763672 4331.09814453125 229.06460571289062 8876.1015625 233.1219482421875 3026.005126953125 239.23709106445312 31316.474609375 245.1664276123047 2914.59765625 245.25462341308594 3782.68701171875 247.07498168945312 6537.46044921875 256.2637634277344 10818.5859375 265.67474365234375 3136.723876953125 268.0494689941406 2912.66455078125 269.45318603515625 3248.887939453125 292.0937194824219 3176.85302734375 325.28509521484375 36556.85546875 326.0474853515625 3117.06787109375 335.27008056640625 5561.95751953125 353.28009033203125 294383.28125 391.2955017089844 18268.708984375 437.3020935058594 13985.6220703125 439.29901123046875 64170.62890625 454.32843017578125 8066.7626953125 467.29412841796875 13940.1328125 484.3212890625 4124.01513671875 485.30487060546875 6378.04541015625 497.3473205566406 3400.10595703125 502.3310241699219 5157.50927734375 558.3494262695312 12232.494140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX10 PEPMASS=558.393494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)31-25(23-26(30)33)28(35)32-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=VXYKSMRRIMHBSC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX10 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX10 SCANS=3228 ADDUCT=[M+H]+ EXACTMASS=557.38624 FORMULA=C29H55N3O5S SPLASH=splash10-000i-9410200000-9b7dbca7a8571ff148e4 MS2_EXPLAINED_INTENSITY=0.9798 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.008544921875 14482.9306640625 61.00884246826172 22707.5078125 61.01067352294922 3817568.5 61.01252746582031 27437.64453125 63.670955657958984 15871.8466796875 65.03862762451172 16943.416015625 67.05426788330078 500162.71875 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FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(38)35-28(26-30(34)37)32(39)36-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=BLDHUTNIOFVFSG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX11 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX11 SCANS=4188 ADDUCT=[M+H]+ EXACTMASS=573.41417 FORMULA=C33H55N3O5 SPLASH=splash10-00xr-3900000000-2e8b4438ffafcf89d370 MS2_EXPLAINED_INTENSITY=0.9729 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.9505729675293 14599.595703125 67.05427551269531 39595.109375 69.44546508789062 14911.466796875 70.02877807617188 220380.96875 70.64448547363281 13285.107421875 71.08560943603516 34370.59375 71.57383728027344 11929.5078125 71.58656311035156 12381.078125 74.02373504638672 35705.48046875 79.05428314208984 36481.55859375 80.77381134033203 14147.67578125 81.06996154785156 36765.06640625 85.10120391845703 32538.91015625 86.09647369384766 31728.990234375 87.05532836914062 44652.38671875 88.03934478759766 1991187.375 89.3395767211914 12466.1279296875 91.0542984008789 140122.046875 93.0699462890625 93811.6484375 95.0492172241211 45911.26953125 95.08558654785156 44413.39453125 96.3250961303711 18581.6015625 97.10121154785156 15854.234375 103.05433654785156 411369.53125 104.31086730957031 12825.146484375 107.04931640625 70393.890625 111.84783172607422 14162.79296875 118.06526947021484 14552.6728515625 118.53758239746094 12936.9638671875 120.0753173828125 18490.62890625 120.07608032226562 16210.6328125 120.08090209960938 4387567.0 121.0843276977539 144092.421875 130.06529235839844 53503.16796875 131.04934692382812 117958.140625 133.06088256835938 75144.859375 144.08078002929688 28613.921875 149.05975341796875 36190.28515625 154.06495666503906 17663.984375 160.28207397460938 14644.4365234375 166.05323791503906 21865.47265625 166.08636474609375 2195785.75 168.04922485351562 20221.68359375 172.07591247558594 66744.46875 175.08665466308594 96139.8125 182.0603485107422 36351.890625 189.1026153564453 20687.177734375 200.0706329345703 43871.93359375 205.21507263183594 13223.822265625 221.09237670898438 31288.033203125 235.1082763671875 33671.953125 246.07640075683594 22727.205078125 263.1026916503906 31361.330078125 270.148193359375 13129.6015625 281.1134948730469 37601.76953125 344.1872253417969 13863.7578125 355.1806640625 13296.22265625 365.125 14172.2978515625 382.3319091796875 17928.47265625 397.831298828125 14870.310546875 410.32684326171875 308067.59375 410.3436279296875 11645.091796875 414.3731689453125 43453.9609375 415.37677001953125 14738.7568359375 424.17364501953125 13598.8916015625 442.3680114746094 29880.38671875 445.3175964355469 14078.9072265625 494.76593017578125 14365.3984375 511.390625 64225.59765625 512.3921508789062 31428.10546875 575.4024658203125 71150.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX12 PEPMASS=524.40564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX12 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX12 SCANS=3564 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-6301090000-156d30c07934ea9a1fd8 MS2_EXPLAINED_INTENSITY=0.5649 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 392082.8125 56.375614166259766 18755.203125 57.033546447753906 62117.46484375 57.069915771484375 300181.71875 57.85264205932617 8456.1748046875 58.0651741027832 301120.625 58.2674560546875 229639.890625 58.271541595458984 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5424.6513671875 513.4747314453125 10132.8017578125 524.3543701171875 22694.314453125 524.4058837890625 6478425.0 524.4404296875 352950.34375 525.3883666992188 11008.3251953125 525.4098510742188 93751.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX13 PEPMASS=524.405672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(34)31-24(23-26(30)33)28(35)32-22-19-20-25(32)29(36)37/h24-25H,2-23H2,1H3,(H2,30,33)(H,31,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=DQXXVHFICUOFOS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX13 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX13 SCANS=3898 ADDUCT=[M+H]+ EXACTMASS=523.39852 FORMULA=C29H53N3O5 SPLASH=splash10-00di-9001000000-f665c4a3864ee4206b49 MS2_EXPLAINED_INTENSITY=0.7924 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 112552.9453125 58.0651741027832 80405.171875 64.59980773925781 28854.3203125 67.05423736572266 36745.67578125 68.04960632324219 71883.5625 70.06238555908203 41139.92578125 70.06289672851562 63473.94140625 70.06514739990234 14568101.0 70.0676040649414 41582.1796875 70.06788635253906 43509.84765625 70.06855010986328 29570.17578125 70.23775482177734 30730.013671875 71.06217956542969 100515.3359375 71.06852722167969 1489052.125 71.08554077148438 49001.8984375 74.06021118164062 34181.46484375 74.64511108398438 38341.265625 83.37110900878906 35196.57421875 84.04443359375 240925.234375 84.0808334350586 168286.59375 85.08419036865234 37601.546875 85.10122680664062 65234.5 86.22869110107422 34116.703125 86.25477600097656 34373.8125 91.50035858154297 34555.6171875 91.78059387207031 30768.396484375 95.08556365966797 48010.43359375 95.74590301513672 31566.890625 130.05007934570312 39353.31640625 200.95350646972656 37341.4296875 209.60797119140625 30511.73046875 213.0872802734375 92647.8828125 227.38601684570312 40297.72265625 230.11398315429688 108563.9453125 231.0978546142578 158725.546875 231.11709594726562 40212.80078125 233.06651306152344 30593.865234375 238.2971649169922 28222.0546875 251.67555236816406 35541.06640625 254.2482147216797 33885.94921875 261.7940673828125 34064.29296875 279.3697204589844 42039.05078125 351.3450622558594 40136.375 364.3575439453125 1020552.25 365.3612976074219 660036.25 392.35260009765625 724488.1875 393.356201171875 452583.8125 415.58319091796875 35804.80859375 498.11907958984375 35920.55078125 501.7444152832031 41723.89453125 505.5313415527344 34300.08984375 507.4360046386719 60905.91796875 509.1595153808594 35858.9453125 525.3897094726562 461585.25 525.4105834960938 169985.078125 525.4453735351562 222369.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX14 PEPMASS=514.384888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ser (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)29-22(20-24(28)32)26(34)30-23(21-31)27(35)36/h22-23,31H,2-21H2,1H3,(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=AKPDIGLLCLQUOP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX14 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX14 SCANS=1561 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-5ba50bd03362004fb735 MS2_EXPLAINED_INTENSITY=0.8348 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05426788330078 5976.62744140625 56.04951095581055 60628.31640625 57.069915771484375 25132.142578125 57.1540412902832 36783.03515625 57.702762603759766 3648.01171875 58.26396179199219 3982.2568359375 60.182899475097656 4336.11279296875 67.05427551269531 43622.38671875 69.06993865966797 20244.53515625 70.02886199951172 4713.07080078125 70.0651626586914 26841.712890625 70.60323333740234 4662.3115234375 71.0855941772461 20507.642578125 75.63619232177734 4191.7421875 80.47283172607422 4270.21826171875 81.06987762451172 10261.529296875 83.06045532226562 4624.94140625 84.04275512695312 8188.77001953125 84.04439544677734 177472.71875 84.07743835449219 7232.13623046875 84.0777587890625 6864.08154296875 84.08073425292969 2099745.25 84.08391571044922 7343.33984375 85.02838897705078 9577.8994140625 85.06484985351562 7429.955078125 85.08415222167969 33482.953125 85.10128021240234 5705.18505859375 88.244873046875 4034.75 91.16907501220703 4212.14697265625 94.06514739990234 8980.169921875 95.04914855957031 10027.15625 95.08552551269531 17211.15625 100.93729400634766 4711.57666015625 101.10742950439453 48294.03125 102.05500793457031 83905.84375 102.84101867675781 4801.525390625 105.06987762451172 14904.3779296875 105.12907409667969 4378.69189453125 111.09170532226562 37108.01953125 112.07577514648438 36158.23828125 112.71690368652344 3622.329345703125 119.12287902832031 4345.47412109375 121.0650634765625 5689.72607421875 121.58668518066406 3997.874267578125 122.41603088378906 3986.260986328125 128.99388122558594 4574.11865234375 129.10231018066406 1524096.75 130.05001831054688 33316.890625 130.0863800048828 57032.9140625 130.10572814941406 13942.060546875 147.07644653320312 24534.712890625 147.1128387451172 92875.4375 148.06048583984375 26396.275390625 148.0798797607422 4359.3681640625 151.7963409423828 4380.3779296875 160.1271209716797 4682.10546875 164.18350219726562 4419.04248046875 171.7125244140625 3918.658447265625 188.92034912109375 4149.95947265625 195.1129150390625 12921.2451171875 201.79522705078125 4355.38037109375 212.7656707763672 3843.187255859375 232.83680725097656 4284.37158203125 238.253173828125 4430.671875 239.73216247558594 4227.24462890625 240.1342010498047 8167.43896484375 244.50123596191406 4810.5048828125 246.41522216796875 4258.2841796875 258.14501953125 13850.3525390625 259.12896728515625 8125.98193359375 262.16278076171875 4402.12841796875 271.6298522949219 4189.4345703125 276.15533447265625 33119.02734375 319.9478759765625 4011.997802734375 322.3109436035156 9467.8193359375 349.3214111328125 93276.4453125 349.33465576171875 6385.36767578125 367.3320007324219 524994.4375 368.2796936035156 17656.771484375 368.3353576660156 27905.1875 385.3428039550781 25820.96484375 387.4522399902344 4502.88720703125 478.3645324707031 8832.16015625 484.111328125 4202.53662109375 496.375 48825.47265625 497.3577880859375 15271.0 514.3848876953125 765044.875 514.4376220703125 6423.173828125 515.3875122070312 11636.537109375 538.13427734375 4546.513671875 544.607177734375 4282.583984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX15 PEPMASS=514.384999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Ser (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)29-22(20-24(28)32)26(34)30-23(21-31)27(35)36/h22-23,31H,2-21H2,1H3,(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=AKPDIGLLCLQUOP-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX15 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX15 SCANS=3459 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-03ej-9400330000-368a1f45020262407a42 MS2_EXPLAINED_INTENSITY=0.6771 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05432891845703 18623.111328125 55.15290451049805 29249.169921875 56.04509735107422 5511.8564453125 56.04954147338867 39446.57421875 56.15541458129883 4809.45703125 57.069942474365234 72353.203125 57.15297317504883 5029.23095703125 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410.3638916015625 17495.2421875 412.362548828125 5426.77294921875 426.3395080566406 6881.8125 436.363037109375 8550.08203125 443.41229248046875 14683.20703125 451.3540954589844 34551.87890625 458.36639404296875 14631.9921875 468.3699035644531 12010.587890625 479.3482666015625 128248.28125 496.35577392578125 6512.3564453125 496.3749084472656 643712.1875 496.4385986328125 11828.8818359375 497.35858154296875 23598.189453125 497.3776550292969 11632.078125 513.4463500976562 8590.5654296875 514.3761596679688 163656.203125 514.4489135742188 1034446.1875 527.759033203125 5973.33837890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX16 PEPMASS=528.400452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX16 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX16 SCANS=3414 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-01si-9600170000-0a412f7ad77aaefe8140 MS2_EXPLAINED_INTENSITY=0.879 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04949188232422 48858.65234375 56.710182189941406 88710.8828125 57.06993103027344 96893.09375 58.715423583984375 22788.412109375 59.24832534790039 10052.7373046875 60.04443359375 265307.6875 60.05549240112305 11307.576171875 61.14628219604492 10735.56640625 62.38510513305664 10793.474609375 66.1553726196289 9344.109375 67.05428314208984 47830.55078125 68.04949188232422 11383.962890625 69.06995391845703 28960.138671875 70.02880859375 84064.5546875 70.06519317626953 43545.3359375 71.08556365966797 77969.4765625 74.3078384399414 9248.6865234375 76.18852233886719 10356.3798828125 80.0494613647461 19265.119140625 81.0699462890625 28858.888671875 83.06039428710938 28040.01953125 83.0855941772461 13120.7744140625 84.04278564453125 18569.166015625 84.04441833496094 486575.65625 84.08080291748047 1433708.0 84.08283996582031 15942.525390625 84.08308410644531 13815.3037109375 85.06473541259766 14723.4697265625 85.10124969482422 51966.52734375 85.89481353759766 9625.185546875 87.05531311035156 122533.9140625 88.0393295288086 20667.708984375 92.8465347290039 8827.6982421875 93.2484130859375 9579.4033203125 95.08556365966797 62159.45703125 96.04439544677734 10789.390625 97.10125732421875 12462.1240234375 98.09656524658203 25104.36328125 100.06935119628906 9643.11328125 101.07099151611328 24295.80078125 101.10741424560547 35357.515625 102.05514526367188 27341.509765625 105.06595611572266 13949.9580078125 108.04466247558594 10478.4013671875 109.10127258300781 25874.048828125 111.05543518066406 20967.818359375 111.09163665771484 13295.8193359375 112.07585906982422 14519.623046875 115.08645629882812 11503.630859375 116.03433227539062 54383.3828125 125.07112884521484 27411.107421875 126.05516815185547 36389.046875 129.10238647460938 873032.125 130.04684448242188 16203.12890625 130.0499725341797 388898.34375 130.0863800048828 86143.21875 136.03945922851562 38222.21484375 137.0349884033203 10313.939453125 138.05517578125 11248.2080078125 147.07650756835938 98308.8828125 147.11294555664062 76620.96875 153.0659637451172 22411.748046875 154.05007934570312 27690.451171875 157.0608367919922 17989.853515625 170.04495239257812 41422.37109375 171.0765380859375 49187.7578125 171.1127166748047 12863.1142578125 177.73410034179688 10438.365234375 182.0449676513672 23956.498046875 198.08738708496094 15531.9169921875 199.07147216796875 122068.734375 200.05540466308594 10450.548828125 216.09803771972656 86561.0546875 217.0820770263672 14060.7822265625 234.14459228515625 9920.60546875 237.38340759277344 10125.7373046875 290.2508239746094 10323.75390625 295.3004150390625 12231.1904296875 308.331298828125 13532.9091796875 312.326171875 11479.4580078125 336.32635498046875 148755.125 346.7472229003906 11137.8564453125 350.26007080078125 9728.673828125 352.32196044921875 11977.091796875 355.445556640625 11235.3935546875 364.3216247558594 27771.75 381.3479919433594 38167.94140625 382.3323974609375 18855.587890625 382.35113525390625 11702.306640625 405.38470458984375 37714.80859375 405.4026794433594 10628.60546875 409.34295654296875 19573.57421875 421.2335510253906 10861.4033203125 423.3579406738281 15331.73046875 423.3945617675781 238415.734375 447.3572692871094 11948.9658203125 465.12994384765625 12976.62890625 465.36968994140625 12178.892578125 471.30926513671875 11768.3056640625 492.41583251953125 19365.140625 493.3639831542969 217625.375 510.3904113769531 1902752.125 510.4246520996094 128867.328125 511.3943786621094 30843.876953125 528.4000244140625 13933.7197265625 528.4375 608097.6875 535.7235717773438 10195.6435546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX17 PEPMASS=528.401001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX17 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX17 SCANS=3588 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-004r-9300150000-44cde2ecd58fd0f5c5e7 MS2_EXPLAINED_INTENSITY=0.6918 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 195969.5625 56.710174560546875 26379.044921875 57.03355407714844 17441.546875 57.052833557128906 14395.9150390625 57.0699348449707 133276.0 58.065185546875 124289.5703125 58.710289001464844 83238.015625 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25877.26953125 482.38592529296875 26180.1171875 492.417724609375 9734.2255859375 493.36395263671875 132208.03125 510.39044189453125 521865.3125 510.4280700683594 34042.47265625 511.3740234375 108523.4765625 511.394287109375 16627.091796875 528.3383178710938 14285.828125 528.3912963867188 1893548.125 528.4375 98004.9609375 529.3716430664062 13880.296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX18 PEPMASS=528.401123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX18 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX18 SCANS=3513 ADDUCT=[M+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-0059-8701090000-4ecf0fefeeca103c3168 MS2_EXPLAINED_INTENSITY=0.5692 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 249740.296875 56.253456115722656 8276.181640625 57.03352737426758 44985.078125 57.0528678894043 33809.4140625 57.0699348449707 116223.359375 58.06517791748047 236546.21875 58.07330322265625 16401.287109375 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480.3873291015625 24312.669921875 482.3855895996094 60474.609375 484.3657531738281 11739.8916015625 490.5380554199219 9918.763671875 493.36358642578125 59418.32421875 508.4384460449219 10662.0126953125 510.3905029296875 246918.375 510.42584228515625 54689.16796875 511.3744201660156 143890.03125 524.200439453125 10173.505859375 528.338623046875 29221.609375 528.3475952148438 16486.025390625 528.3911743164062 4512843.5 528.4381713867188 226760.21875 528.46240234375 12209.6650390625 529.3934326171875 53959.06640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX19 PEPMASS=545.428833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(34)30-23(21-24(29)33)27(35)31-26(22(2)32)28(36)37/h22-23,26,32H,3-21H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=OWHNUIGXXRGRMW-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX19 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX19 SCANS=4662 ADDUCT=[M+NH3+H]+ EXACTMASS=527.39344 FORMULA=C28H53N3O6 SPLASH=splash10-0002-0000090000-65b69a7013c52f88a8f2 MS2_EXPLAINED_INTENSITY=0.0795 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.60337448120117 246782.4375 63.8795166015625 9882.203125 66.1222915649414 9685.2158203125 68.59769439697266 11145.5205078125 70.0651626586914 224191.984375 72.53761291503906 9078.1123046875 74.10081481933594 9674.3388671875 74.76792907714844 8992.029296875 76.02153778076172 13970.2919921875 78.01737213134766 10632.263671875 82.10796356201172 9823.142578125 82.73336029052734 8282.205078125 89.13203430175781 10702.482421875 103.58551788330078 10706.400390625 120.08088684082031 12696.2626953125 122.15038299560547 9896.0830078125 136.83255004882812 10025.1904296875 138.052734375 34687.52734375 138.3638458251953 10976.3115234375 142.13168334960938 10301.9619140625 144.05165100097656 10428.53515625 144.05540466308594 8623.259765625 145.55010986328125 8996.6923828125 148.14173889160156 9691.3818359375 151.46633911132812 9154.1474609375 163.64517211914062 8627.701171875 179.6149444580078 9529.470703125 202.1310272216797 9068.64453125 227.38543701171875 11970.1611328125 243.7426300048828 9105.7666015625 263.2983703613281 10011.587890625 275.1068420410156 9086.146484375 290.60308837890625 9123.0947265625 350.52783203125 11326.4375 366.33734130859375 13318.669921875 414.3340759277344 22631.13671875 432.3448181152344 320278.875 458.1043395996094 9655.248046875 545.3731689453125 37157.5859375 545.3850708007812 25580.912109375 545.428955078125 7120265.5 546.4323120117188 114041.796875 573.088623046875 10171.31640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1A PEPMASS=613.432033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(41)38-30(25-32(36)40)34(42)39-31(35(43)44)24-27-26-37-29-22-20-19-21-28(27)29/h19-22,26,30-31,37H,2-18,23-25H2,1H3,(H2,36,40)(H,38,41)(H,39,42)(H,43,44)/t30-,31-/m0/s1 INCHIAUX=TXXINOMRICKOTD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1A SCANS=3386 ADDUCT=[M+H]+ EXACTMASS=612.42507 FORMULA=C35H56N4O5 SPLASH=splash10-08fr-1900002000-4c5377d8a5420d39c02f MS2_EXPLAINED_INTENSITY=0.8103 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.67125701904297 161156.96875 67.05433654785156 251799.09375 67.30391693115234 198865.515625 68.04947662353516 198252.046875 68.15937805175781 1462405.75 69.55146026611328 152787.390625 70.30084228515625 157073.640625 81.04480743408203 655037.0 82.05268859863281 524124.40625 83.06040954589844 5427905.0 84.08086395263672 206574.75 91.05426788330078 5783812.0 93.04478454589844 3809855.0 95.06044006347656 4026246.25 96.19718933105469 169882.765625 100.73065948486328 152634.84375 110.06655883789062 243558.859375 110.07135772705078 56769836.0 110.0761947631836 171611.59375 115.26918029785156 165615.5 117.8211898803711 168066.859375 118.06538391113281 266892.0625 119.04925537109375 3523068.75 136.0506134033203 197805.171875 136.0758056640625 14784831.0 138.97622680664062 154490.9375 139.80801391601562 145867.484375 156.0768280029297 49901180.0 166.0611572265625 422781.28125 184.1864471435547 162910.890625 184.20660400390625 180144.65625 213.111572265625 152313.09375 220.88336181640625 158864.375 228.1134796142578 874424.75 273.134765625 225605.78125 284.1033935546875 254144.78125 301.1295166015625 790066.75 302.11383056640625 178188.15625 319.1402282714844 1517581.625 334.7369384765625 168312.9375 351.33721923828125 222690.515625 365.0307312011719 174829.609375 430.3679504394531 261058.625 430.45733642578125 163454.5625 432.35845947265625 597194.4375 506.6866760253906 189339.34375 595.4221801757812 2334729.5 613.39794921875 327557.375 613.4324340820312 31034370.0 613.4976196289062 250053.71875 614.4363403320312 215391.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1B PEPMASS=590.416199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(39)35-28(25-30(34)38)32(40)36-29(33(41)42)24-26-20-22-27(37)23-21-26/h20-23,28-29,37H,2-19,24-25H2,1H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=JXZQPCIFKYHOAD-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1B SCANS=3589 ADDUCT=[M+H]+ EXACTMASS=589.40909 FORMULA=C33H55N3O6 SPLASH=splash10-000i-9610110000-982d899f3fda480d4438 MS2_EXPLAINED_INTENSITY=0.9583 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.85586166381836 6516.70654296875 67.0542984008789 46365.6328125 68.77523040771484 6412.818359375 69.0699691772461 29597.65625 70.02879333496094 162429.953125 71.08557891845703 66754.8203125 79.37310791015625 5720.79443359375 81.06990051269531 65601.8125 83.08558654785156 28258.58203125 83.56487274169922 5862.2978515625 84.080810546875 10149.556640625 85.03965759277344 52662.75 85.10122680664062 42457.85546875 87.05534362792969 1127195.625 88.03938293457031 32953.9453125 89.05976867675781 14968.6220703125 89.52481079101562 6586.05517578125 91.0542984008789 97325.2265625 91.48604583740234 6203.00341796875 91.9532241821289 7799.44677734375 95.04924011230469 29246.837890625 95.08563232421875 68407.2578125 96.09752655029297 6645.095703125 97.10125732421875 38904.29296875 98.02376556396484 20264.5703125 99.05537414550781 18464.947265625 106.04863739013672 9608.2763671875 107.04931640625 83790.15625 109.10128784179688 35232.62109375 109.6211166381836 6772.5107421875 111.1169662475586 27296.705078125 112.87407684326172 5979.921875 113.60441589355469 6738.0556640625 115.05039978027344 47186.11328125 119.04927825927734 112864.453125 123.04425811767578 103748.59375 123.04680633544922 8858.9140625 123.11705017089844 30502.734375 125.13273620605469 11567.7919921875 135.04421997070312 27759.490234375 136.07586669921875 287123.78125 137.13259887695312 12895.2138671875 142.06529235839844 8717.728515625 145.06492614746094 26245.263671875 146.06021118164062 28343.103515625 147.04420471191406 33278.6953125 152.05430603027344 20238.546875 160.0760498046875 15996.3759765625 162.05517578125 15320.9853515625 165.0547637939453 103657.140625 170.06021118164062 9580.9365234375 182.08131408691406 182312.03125 183.00164794921875 5781.552734375 188.07081604003906 73602.015625 195.21127319335938 7779.29931640625 198.05532836914062 25790.546875 205.09744262695312 20030.650390625 208.09378051757812 7128.85107421875 216.06578063964844 29908.099609375 220.75775146484375 6682.87109375 233.09230041503906 62326.734375 235.10789489746094 25123.41015625 237.0874481201172 7542.0419921875 250.1190185546875 13200.8076171875 252.4839630126953 6811.56689453125 261.0873107910156 17861.11328125 262.07196044921875 8005.31982421875 277.28955078125 37999.42578125 279.097900390625 19433.3828125 285.03070068359375 7246.39697265625 291.23193359375 9995.349609375 295.29974365234375 97353.609375 296.1243896484375 21563.9140625 312.3265075683594 25341.462890625 314.3302917480469 6890.14306640625 329.94598388671875 7760.3583984375 359.2232971191406 5847.03515625 381.3340759277344 8512.66015625 381.3475341796875 52433.1171875 383.3355407714844 8818.388671875 390.54656982421875 6311.08740234375 391.33251953125 7232.75048828125 409.3428649902344 398361.6875 499.38946533203125 16813.29296875 516.3732299804688 12009.056640625 527.3847045898438 193757.125 590.3759765625 59312.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1C PEPMASS=526.421082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(34)31-24(22-25(30)33)28(35)32-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=MQFHFLXWTIKKRM-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1C SCANS=4103 ADDUCT=[M+H]+ EXACTMASS=525.41417 FORMULA=C29H55N3O5 SPLASH=splash10-0079-9200210000-ab59ba7a5842fd14ef17 MS2_EXPLAINED_INTENSITY=0.8713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049495697021484 39730.796875 57.069915771484375 161802.625 58.065189361572266 56850.41015625 58.598785400390625 21158.5234375 61.010719299316406 27409.962890625 62.57856750488281 10327.5888671875 65.7043685913086 10910.1689453125 67.05425262451172 81571.71875 69.0699234008789 45579.80859375 70.02877044677734 286845.46875 70.0651626586914 75696.171875 71.06853485107422 15146.255859375 71.08557891845703 141806.671875 72.08080291748047 701878.75 73.03961181640625 13533.5400390625 74.21163940429688 9603.0205078125 74.31298828125 10277.474609375 81.06990814208984 90056.171875 82.06522369384766 23574.1328125 83.0855941772461 40340.0078125 84.0444107055664 86472.875 84.08080291748047 35978.046875 85.03961181640625 18610.625 85.10127258300781 63852.55078125 87.05530548095703 1659025.75 88.03927612304688 51371.55859375 94.0652084350586 12199.2080078125 95.07901000976562 10326.1337890625 95.0855712890625 122573.5 96.0808334350586 11812.4931640625 97.1012191772461 51551.87890625 98.02367401123047 69326.8359375 98.06012725830078 21379.271484375 99.09168243408203 56761.4375 102.05497741699219 15582.65625 102.11576843261719 9407.8701171875 104.05278778076172 12742.439453125 106.3925552368164 8730.9814453125 109.10123443603516 59283.140625 109.71670532226562 9693.3076171875 109.97607421875 9517.974609375 110.0237045288086 75473.09375 110.44972229003906 9250.90234375 111.1169204711914 26025.80859375 111.2181396484375 11137.3212890625 112.07585144042969 12131.123046875 115.05035400390625 76023.546875 117.30382537841797 9279.8642578125 118.08637237548828 87858.6953125 123.11687469482422 16938.94140625 123.98426055908203 10699.1748046875 124.07575988769531 47782.359375 127.08672332763672 56843.59375 130.05001831054688 18325.458984375 133.0609588623047 69198.1796875 137.13253784179688 10785.73046875 141.10231018066406 173984.0 146.04437255859375 10555.953125 148.55386352539062 11204.1728515625 152.0706787109375 105859.0625 159.61361694335938 9622.552734375 159.71607971191406 9861.884765625 169.09716796875 80861.8125 173.09217834472656 14369.4052734375 173.82882690429688 10846.8271484375 186.12399291992188 34233.93359375 194.02987670898438 11047.0751953125 195.49609375 10097.615234375 198.07618713378906 33471.55078125 201.24510192871094 11513.666015625 215.10284423828125 16412.306640625 232.12904357910156 20428.66796875 264.0699768066406 9820.3837890625 277.289306640625 39448.765625 285.8828125 10318.7265625 288.8135681152344 10579.7744140625 295.29962158203125 161750.890625 312.32666015625 42231.76953125 350.34197998046875 19546.0 355.6716613769531 9488.28125 366.3737487792969 22658.396484375 370.3465576171875 11012.541015625 381.3476257324219 89919.5625 388.9845886230469 11679.8017578125 394.3683776855469 17358.126953125 409.34259033203125 478331.5 422.38800048828125 10327.9287109375 422.40728759765625 9964.2197265625 430.4037170410156 10461.2998046875 435.3948974609375 19044.029296875 436.3878173828125 8759.0498046875 445.38018798828125 10259.26953125 445.5337219238281 9786.2197265625 449.7877197265625 9139.9482421875 452.0925598144531 9556.8701171875 463.3681945800781 18518.935546875 463.3895263671875 421102.65625 463.4108581542969 14018.21875 508.3200988769531 9487.7177734375 526.3917236328125 176566.296875 526.4130859375 30649.0078125 526.458984375 38875.21875 527.3876953125 367235.8125 528.8368530273438 10298.986328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1D PEPMASS=557.379395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)30-24(22-27(35)36)28(37)31-23(29(38)39)20-21-26(33)34/h23-24H,2-22H2,1H3,(H,30,32)(H,31,37)(H,33,34)(H,35,36)(H,38,39)/t23-,24-/m0/s1 INCHIAUX=ILCZKBUQOOQJCO-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1D SCANS=3472 ADDUCT=[M+H]+ EXACTMASS=556.37237 FORMULA=C29H52N2O8 SPLASH=splash10-001s-9800000000-ee9d1fc65c5e91fe20d8 MS2_EXPLAINED_INTENSITY=0.9514 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04445266723633 19601.83203125 60.055667877197266 10871.1748046875 60.21003341674805 9512.748046875 67.05426788330078 34212.91015625 67.06671142578125 9902.2998046875 68.04952239990234 18906.5390625 69.06988525390625 27675.150390625 70.02877807617188 211153.484375 70.06519317626953 46666.64453125 71.08557891845703 54506.89453125 73.07939147949219 9939.7119140625 74.02367401123047 40809.0078125 79.25452423095703 10216.201171875 81.06990814208984 42950.5859375 81.27700805664062 9447.154296875 83.08546447753906 17616.349609375 84.04441833496094 2072114.75 84.080810546875 173475.640625 85.02845001220703 70247.8828125 85.04778289794922 28253.888671875 85.08413696289062 26406.40234375 85.10127258300781 32989.5234375 87.05538940429688 57071.0546875 88.03934478759766 1541693.5 88.04093170166016 10039.287109375 89.05955505371094 10615.9560546875 89.42918395996094 10282.8447265625 93.3570785522461 10835.48828125 95.08562469482422 74599.9765625 96.44656372070312 9364.3203125 97.03968048095703 12662.8359375 97.85980224609375 9030.21484375 98.02360534667969 12267.66015625 102.05504608154297 1143064.0 103.05831909179688 12050.09765625 108.46170043945312 8992.4033203125 108.86135864257812 9679.84375 109.10133361816406 14410.2041015625 110.06027221679688 10112.5400390625 111.05524444580078 9746.7958984375 112.08684539794922 12915.3623046875 116.03431701660156 17217.216796875 116.0707015991211 24987.14453125 116.71829223632812 12698.4013671875 129.10238647460938 76323.7265625 129.51162719726562 10633.1826171875 130.0500030517578 564416.125 130.05255126953125 10249.2216796875 130.05320739746094 20131.869140625 130.0867462158203 10200.232421875 130.10568237304688 13386.0458984375 131.0338897705078 11992.689453125 133.06089782714844 51099.734375 133.0858612060547 13318.0380859375 134.04498291015625 62724.9296875 134.0644073486328 12966.66796875 136.0394287109375 160955.828125 139.0501251220703 16467.384765625 147.0765838623047 29972.2109375 147.11288452148438 15536.951171875 148.06053161621094 1707939.875 148.0797576904297 15191.8349609375 149.69276428222656 9097.5078125 150.0585479736328 11204.560546875 157.0609893798828 23857.404296875 158.0926055908203 12128.8701171875 159.0916748046875 17307.3046875 160.09510803222656 11354.43359375 161.93211364746094 9234.267578125 163.24246215820312 10165.759765625 164.03440856933594 12910.376953125 174.0945587158203 10422.9111328125 179.74273681640625 9639.912109375 181.06057739257812 21625.7578125 182.0445098876953 10837.0947265625 185.05577087402344 98621.265625 189.18698120117188 9700.2919921875 199.07151794433594 16498.3359375 203.06629943847656 14260.2890625 207.0800323486328 16421.33984375 223.0343017578125 10901.72265625 227.06643676757812 10902.052734375 228.05038452148438 31437.021484375 245.07699584960938 68096.875 263.0876770019531 67121.4609375 279.2345275878906 11642.7685546875 295.2998046875 16100.0751953125 346.74530029296875 11027.6103515625 382.3310546875 19130.880859375 396.34716796875 33160.16796875 410.3267517089844 207537.90625 410.3445739746094 8279.943359375 424.3425598144531 208484.90625 424.3990173339844 20706.119140625 425.34576416015625 14261.9580078125 485.4624938964844 10202.4697265625 493.364013671875 11210.232421875 557.4444580078125 111871.015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1E PEPMASS=565.395813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1E SCANS=3382 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-03di-2900220000-a7df663d52cfd40fe995 MS2_EXPLAINED_INTENSITY=0.8417 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.821983337402344 130480.59375 64.73735809326172 19572.576171875 67.05426788330078 28089.6171875 68.04951477050781 85965.2421875 68.33250427246094 16499.84765625 70.51806640625 18832.591796875 71.08561706542969 33083.1875 75.66940307617188 19022.263671875 81.04476928710938 158010.5 82.05264282226562 65820.6015625 83.0604476928711 1645354.375 83.0627670288086 30698.583984375 88.03934478759766 64786.5625 93.04289245605469 43388.55859375 93.04481506347656 1246110.25 95.06049346923828 608508.5625 95.08566284179688 20308.556640625 105.06990814208984 30393.091796875 110.04026794433594 22408.9921875 110.06501770019531 26202.0859375 110.06613159179688 38990.9453125 110.0712890625 11947122.0 110.07611846923828 46701.47265625 110.07879638671875 29101.486328125 110.1010513305664 24489.375 111.05538177490234 56174.1015625 111.07482147216797 86747.8828125 112.76957702636719 20706.625 118.14385223388672 18938.30078125 118.27083587646484 19541.15625 121.0397720336914 44869.04296875 126.99846649169922 21319.03515625 128.58212280273438 19534.5390625 136.0871124267578 70325.3828125 150.15997314453125 18405.404296875 154.43112182617188 18837.619140625 156.076904296875 561109.0625 156.14389038085938 21868.470703125 163.13734436035156 19981.33203125 180.07675170898438 30971.060546875 181.1086883544922 44406.0625 190.0612030029297 34503.7421875 207.0880889892578 21578.359375 225.0987548828125 25791.91015625 236.0663299560547 22922.203125 253.09349060058594 116366.453125 271.10394287109375 369607.875 287.6181945800781 17262.84375 290.0466003417969 18806.033203125 305.4580993652344 18248.625 316.13653564453125 19004.138671875 388.3690490722656 50636.21875 404.3638610839844 1261040.25 432.3588562011719 2087855.125 433.3625183105469 44338.04296875 450.36981201171875 67299.78125 546.4563598632812 20591.712890625 547.385986328125 269705.375 548.3902587890625 23776.419921875 555.4751586914062 20048.92578125 565.3963623046875 3138600.5 565.426513671875 39503.546875 566.4009399414062 23891.287109375 566.4279174804688 50276.6015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1F PEPMASS=565.395508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1F SCANS=3169 ADDUCT=[M+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-03di-1900020000-4bfb8e6078644cfe3f19 MS2_EXPLAINED_INTENSITY=0.76 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.93223571777344 50228.29296875 62.82193374633789 139665.84375 62.82413101196289 181199.6875 67.0542984008789 64255.015625 68.04952239990234 85476.8359375 69.79290771484375 48686.1640625 70.0287857055664 312007.5625 70.54048156738281 56935.6875 81.04479217529297 149284.671875 81.06986999511719 91167.296875 82.05255126953125 96166.8359375 83.0604019165039 1272194.5 84.06376647949219 117838.609375 85.10115814208984 47063.29296875 87.05534362792969 596266.1875 87.2256088256836 53984.14453125 88.03936767578125 461190.375 88.05879211425781 67679.9296875 93.04478454589844 876799.75 93.11273193359375 48756.109375 94.04814910888672 90721.7890625 95.06043243408203 1107235.0 96.06379699707031 133624.09375 98.02395629882812 52218.35546875 104.68016815185547 46696.21484375 109.06358337402344 48280.5546875 110.06635284423828 71955.3203125 110.07138061523438 14045802.0 111.05536651611328 99567.953125 111.06836700439453 425179.9375 111.07477569580078 1778576.75 111.07731628417969 76621.4140625 113.51531982421875 45928.20703125 117.74213409423828 51544.48046875 120.0558853149414 71589.96875 120.49471282958984 55496.75 122.07140350341797 72287.7109375 134.0713653564453 57985.56640625 136.050537109375 276265.8125 136.08706665039062 161615.09375 137.1905975341797 53645.6015625 140.78395080566406 47604.9453125 148.96762084960938 46313.08203125 156.0768585205078 7765470.5 157.07386779785156 186636.03125 157.08018493652344 1171632.875 162.06622314453125 161107.15625 165.0770721435547 246389.953125 166.06141662597656 70860.390625 172.05056762695312 155378.46875 174.69383239746094 50267.44921875 177.7488555908203 45085.53125 179.09266662597656 66686.984375 180.07688903808594 59892.3046875 189.07725524902344 94674.828125 190.061279296875 832386.4375 190.99966430664062 48255.0078125 191.0646514892578 225811.640625 191.09303283691406 117285.265625 192.07701110839844 57915.4453125 193.21060180664062 58244.93359375 207.08775329589844 488346.46875 208.07154846191406 107887.796875 208.0910186767578 127833.59375 218.05612182617188 62893.94140625 219.78189086914062 50880.21875 225.09829711914062 91784.390625 235.08277893066406 338888.09375 236.06686401367188 274929.34375 236.08631896972656 63261.203125 237.0699005126953 90421.2890625 252.109619140625 77588.0703125 253.09332275390625 473448.5625 254.0967559814453 143849.0 270.1198425292969 123234.8515625 271.1037902832031 258068.296875 414.7169189453125 45908.26953125 433.3633728027344 55421.6953125 503.4161071777344 68024.0234375 519.81396484375 49787.47265625 547.3805541992188 360486.1875 547.4080200195312 610492.5 548.388916015625 1185957.625 565.39501953125 2182686.75 565.41552734375 3537735.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1G PEPMASS=547.385313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-His (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H52N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)33-25(21-28(36)37)29(38)34-26(30(39)40)20-24-22-31-23-32-24/h22-23,25-26H,2-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t25-,26-/m0/s1 INCHIAUX=NUMKMSBLAYEQBN-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1G SCANS=3508 ADDUCT=[M-H2O+H]+ EXACTMASS=564.38869 FORMULA=C30H52N4O6 SPLASH=splash10-0002-2840090000-26572c9896d1fc8acabb MS2_EXPLAINED_INTENSITY=0.5956 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.8207893371582 136522.40625 63.8423957824707 8069.3310546875 67.05424499511719 17127.123046875 68.04956817626953 9370.646484375 68.79490661621094 11561.0029296875 69.03932189941406 7792.22119140625 69.04486846923828 10273.7080078125 69.0699691772461 13526.421875 70.02876281738281 65187.6640625 71.08561706542969 29406.025390625 72.75066375732422 9128.7685546875 81.04473114013672 43208.34765625 81.06993103027344 22893.115234375 82.05266571044922 13671.2470703125 83.0604019165039 87641.515625 83.08555603027344 11360.671875 84.0808334350586 63815.24609375 85.03982543945312 12581.0615234375 85.10115051269531 15065.2607421875 89.35835266113281 8285.8017578125 93.0447998046875 84688.890625 94.05265045166016 8716.2099609375 95.06043243408203 88226.5234375 95.08553314208984 30162.845703125 96.06830596923828 9488.4443359375 107.0491943359375 24739.0078125 107.91970825195312 8086.96044921875 108.05573272705078 19935.23828125 109.03985595703125 11517.69140625 109.06343841552734 11442.71875 110.07139587402344 1175866.75 111.05543518066406 14225.8515625 112.08699798583984 22124.185546875 120.05580139160156 47495.984375 120.08085632324219 23210.939453125 122.07130432128906 10896.4951171875 129.1024627685547 12650.6689453125 130.0865020751953 16841.224609375 134.07127380371094 33086.21484375 135.05548095703125 15745.705078125 136.04574584960938 10763.5712890625 136.05067443847656 565310.0 136.08706665039062 13956.505859375 137.08221435546875 36899.06640625 139.4681854248047 8534.6162109375 142.10897827148438 8126.0751953125 144.05572509765625 30738.427734375 146.07139587402344 14413.892578125 147.06649780273438 11583.837890625 156.07691955566406 160056.0625 161.08230590820312 14932.0048828125 162.06625366210938 106741.2109375 163.0503387451172 10268.998046875 165.07728576660156 56141.953125 167.5391082763672 8903.302734375 172.0507049560547 65290.28515625 174.06634521484375 15100.7900390625 179.09283447265625 40475.3984375 179.34405517578125 9275.7021484375 181.4879913330078 8876.6103515625 184.19329833984375 7634.16845703125 189.07728576660156 42520.6875 190.05557250976562 18445.189453125 190.0612335205078 561730.375 191.09286499023438 27907.921875 192.07667541503906 28467.6328125 193.01324462890625 21017.16015625 207.08779907226562 942698.5 208.07192993164062 11726.5009765625 209.10302734375 17574.4140625 218.0559844970703 14684.849609375 235.082763671875 114353.6640625 236.0668182373047 120086.0 236.6837158203125 8721.9775390625 253.08470153808594 15782.9130859375 253.0933074951172 426751.21875 259.2892761230469 8384.787109375 305.1391906738281 11035.6787109375 354.4631042480469 8521.5869140625 375.3376770019531 7792.01416015625 405.1971435546875 9243.9501953125 405.3155212402344 7337.4833984375 441.4049987792969 67499.2578125 445.4794006347656 9276.822265625 457.2054138183594 8220.904296875 468.09857177734375 10977.8720703125 483.369384765625 11391.9501953125 484.5728454589844 7527.18896484375 501.3804931640625 41331.0625 529.3950805664062 38968.5703125 531.91015625 7511.68212890625 536.6193237304688 9634.8173828125 547.33203125 16652.484375 547.34033203125 13917.5009765625 547.3856201171875 3386353.0 547.4412841796875 27036.7109375 548.388671875 92320.625 550.8448486328125 7672.09033203125 555.1620483398438 10447.689453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1H PEPMASS=541.421204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1H SCANS=4302 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-000i-9200000000-ee6351cad6ba28a8d20e MS2_EXPLAINED_INTENSITY=0.9772 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.66294860839844 26014.345703125 61.22437286376953 24599.888671875 61.860355377197266 24050.822265625 67.05428314208984 94424.3359375 69.0699462890625 526504.6875 70.02879333496094 556710.625 70.06392669677734 27914.349609375 70.06517791748047 631643.4375 71.0855941772461 106369.1328125 72.0808334350586 123650.1484375 73.06939697265625 28203.998046875 75.06535339355469 26757.234375 76.08706665039062 26926.5234375 76.42023468017578 28068.900390625 81.06995391845703 103704.15625 83.08558654785156 43019.140625 84.04447937011719 37570.19140625 84.08084869384766 58831.734375 85.03973388671875 67615.609375 85.10123443603516 72765.1015625 86.09647369384766 5181249.0 87.05533599853516 252052.328125 88.03935241699219 5400932.5 88.0429458618164 31337.8203125 90.5844955444336 25011.662109375 95.08563995361328 131020.75 96.08096313476562 29023.3203125 98.02376556396484 60494.1953125 98.49665832519531 26419.69140625 110.02375793457031 172283.515625 113.10745239257812 86482.734375 115.05037689208984 32750.318359375 123.17516326904297 25493.76953125 124.0394287109375 43521.5234375 132.10206604003906 3470858.5 138.09152221679688 49308.8828125 141.1023406982422 126476.2421875 147.92103576660156 25922.03125 155.11810302734375 42800.12109375 156.10202026367188 83203.7734375 166.08645629882812 95996.828125 183.11297607421875 54872.1640625 184.0966796875 24975.216796875 187.10789489746094 53511.05859375 198.21173095703125 27266.2109375 201.12362670898438 237457.9375 212.09165954589844 93683.7421875 229.11842346191406 51009.77734375 247.12879943847656 147888.515625 268.0522155761719 25607.666015625 286.6703796386719 29153.904296875 364.3576354980469 52605.19140625 380.3890686035156 42587.75 382.33203125 78301.234375 399.67822265625 26578.900390625 406.3161315917969 26436.0390625 410.3268127441406 886071.6875 410.3443298339844 43269.2578125 417.1936950683594 30591.943359375 440.2257995605469 28744.68359375 477.4054870605469 87307.9921875 478.4095764160156 63474.27734375 570.2741088867188 30521.41015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1I PEPMASS=541.421326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h24-25,28H,4-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t24-,25-,28-/m0/s1 INCHIAUX=YTTJWUNIPQZFKI-VBOOUTDYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1I SCANS=4197 ADDUCT=[M+H]+ EXACTMASS=540.41384 FORMULA=C30H56N2O6 SPLASH=splash10-00e9-9300000000-ec9b9d2c6559284c9cc0 MS2_EXPLAINED_INTENSITY=0.9791 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.836944580078125 26334.85546875 57.90483474731445 25376.173828125 59.725921630859375 25137.009765625 61.84756088256836 29786.95703125 65.6162109375 25624.517578125 67.05430603027344 29019.0625 69.07002258300781 36645.953125 70.06519317626953 749100.75 71.08555603027344 82136.21875 72.0808334350586 3884390.75 81.06998443603516 31992.912109375 83.22772216796875 27128.12890625 84.04444885253906 2909460.75 84.08086395263672 51828.19921875 85.02849578857422 124165.2265625 86.09649658203125 2580909.0 89.33757019042969 31353.55078125 95.08564758300781 48385.5703125 102.05508422851562 2355153.0 118.08649444580078 333519.21875 130.05010986328125 201650.3125 148.06057739257812 625409.5 171.07606506347656 26582.61328125 183.11285400390625 71552.6875 229.11868286132812 37276.6796875 235.3754119873047 24380.529296875 257.9240417480469 23071.154296875 305.18212890625 29867.92578125 327.15704345703125 27620.12109375 333.3163146972656 25318.8984375 366.3734436035156 246388.484375 376.2892150878906 26692.25390625 380.38934326171875 207497.703125 392.3526306152344 57331.16796875 394.36834716796875 241649.984375 396.34722900390625 148165.625 408.3836669921875 219164.453125 424.3424987792969 817716.875 492.85498046875 28391.072265625 494.5799255371094 25858.806640625 559.2760009765625 27206.75390625 569.6083374023438 26453.4140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1J PEPMASS=556.431458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1J SCANS=3267 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-0560-9600130000-aea7316332ef071805a8 MS2_EXPLAINED_INTENSITY=0.805 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04441452026367 288102.8125 60.05561447143555 224069.484375 61.82585906982422 190673.09375 61.8271598815918 356257.375 67.0542984008789 356705.0 68.049560546875 65986.796875 68.59981536865234 56124.515625 69.06986236572266 180805.046875 70.02870178222656 95498.4921875 70.06515502929688 3602899.75 71.04915618896484 243501.9375 71.08558654785156 230712.796875 71.60562896728516 51320.75 72.08081817626953 299627.53125 74.25729370117188 49490.91015625 80.72467803955078 56020.34375 81.06988525390625 156912.3125 82.06505584716797 71636.015625 83.08553314208984 84490.1328125 84.04438018798828 258490.875 84.0807876586914 13285270.0 84.08350372314453 76742.5859375 84.08403778076172 62710.2578125 85.06477355957031 60739.6796875 85.07606506347656 121252.4921875 85.08415985107422 183536.65625 85.10122680664062 152829.578125 85.22767639160156 57855.12890625 87.05525970458984 139253.75 88.0392837524414 210474.75 88.07565307617188 95191.7578125 95.06040954589844 321714.65625 95.08560943603516 206668.796875 96.57453918457031 60841.98046875 97.07611083984375 275384.875 101.10736846923828 132765.78125 109.10124206542969 96864.109375 111.09174346923828 169641.703125 112.07579803466797 272369.09375 112.08705139160156 1219020.75 113.0709457397461 53342.140625 114.1026611328125 276920.0 115.08665466308594 447188.125 115.09814453125 49920.4140625 116.03453826904297 53528.03125 116.0706558227539 359676.71875 117.84980773925781 48943.20703125 119.30290985107422 47513.77734375 127.49678802490234 42769.28515625 129.10235595703125 9878348.0 130.04995727539062 217576.15625 130.0865478515625 121853.0546875 130.09764099121094 246696.59375 130.1057586669922 73955.984375 131.05345153808594 91536.125 140.08212280273438 63894.453125 147.0764923095703 387827.375 147.1129608154297 250308.84375 158.09246826171875 402941.1875 172.78311157226562 45948.34375 175.11917114257812 205895.359375 200.42996215820312 52431.0703125 203.4598388671875 48555.92578125 227.11476135253906 75817.515625 237.7463836669922 63765.59765625 244.12918090820312 58668.74609375 245.11441040039062 53303.0703125 245.12503051757812 113006.8125 262.14044189453125 220924.21875 288.2569580078125 54362.48046875 312.3272705078125 218545.796875 363.2026062011719 45913.140625 378.375 58242.4296875 392.48236083984375 55479.44140625 400.76708984375 46554.859375 405.3843994140625 350977.96875 407.1582336425781 46645.40625 410.364990234375 81044.1015625 419.6298522949219 47984.96875 423.3946838378906 2420133.25 424.3984680175781 85452.3828125 434.3773193359375 67927.8828125 441.4062805175781 95237.609375 451.4027099609375 176264.5 467.2475891113281 51133.46875 469.41162109375 379862.9375 473.85546875 52260.09375 538.4254760742188 223061.5 556.3922119140625 151035.59375 556.4453125 7615762.0 557.4491577148438 86937.78125 558.9620361328125 50558.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1K PEPMASS=556.431885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1K SCANS=3122 ADDUCT=[M+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-053r-9500040000-333651cb12754554fd3d MS2_EXPLAINED_INTENSITY=0.7344 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.825965881347656 394008.4375 61.827152252197266 69430.90625 67.05428314208984 227327.703125 67.54306030273438 36137.01171875 69.06989288330078 141414.40625 70.02880096435547 297332.28125 70.06513977050781 556443.8125 71.0491714477539 74072.453125 71.0855484008789 196829.671875 71.53152465820312 34833.42578125 75.13367462158203 34749.046875 76.63667297363281 38835.54296875 81.06991577148438 206879.296875 82.06511688232422 118550.703125 83.08557891845703 74477.609375 84.0807876586914 10909018.0 84.08517456054688 46441.90625 85.06478881835938 109567.375 85.0841293334961 130843.2265625 85.10124969482422 90072.671875 87.05528259277344 45840.54296875 88.03755950927734 74265.796875 88.03934478759766 2661024.0 88.04117584228516 79904.6875 95.06043243408203 67222.28125 95.08556365966797 245134.140625 95.31237030029297 35302.9375 98.02365112304688 47869.78125 101.10739135742188 125649.8359375 101.13633728027344 35079.7421875 102.09143829345703 43428.29296875 109.10115814208984 52474.6328125 111.09171295166016 202553.625 112.07571411132812 108074.625 112.08694458007812 144962.96875 114.10263061523438 57318.6015625 115.08671569824219 56483.12109375 116.07073974609375 68916.6796875 123.9888687133789 37388.21484375 128.07086181640625 65619.65625 129.10238647460938 2515532.5 130.08639526367188 2905179.5 138.3458709716797 37315.56640625 139.0867919921875 120595.296875 145.66775512695312 35160.86328125 147.1129150390625 3155788.5 147.9652557373047 35937.4453125 152.49188232421875 40575.97265625 154.80516052246094 36636.26171875 157.0971221923828 162657.25 157.65963745117188 42144.2734375 158.09251403808594 49503.3828125 181.09677124023438 44614.41015625 184.10821533203125 70478.8203125 185.09185791015625 38963.5703125 209.09239196777344 185925.453125 219.1044464111328 43564.64453125 224.2667236328125 40311.44140625 226.11868286132812 181409.671875 227.102783203125 45514.58984375 244.12892150878906 77347.6328125 245.11318969726562 55571.8125 262.139892578125 356507.21875 264.8127136230469 35330.625 378.373291015625 92323.09375 387.4884948730469 36616.875 410.32489013671875 44454.46484375 423.0777893066406 42326.8203125 441.40472412109375 59759.5546875 469.411376953125 98770.1171875 524.7874145507812 38117.53515625 538.4219360351562 317768.1875 556.4312744140625 8498506.0 557.43359375 129724.046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1L PEPMASS=538.421333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-28(35)36)29(37)33-25(30(38)39)21-19-20-23-31/h25-26H,2-24,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=HWDGWVWPEKUDNX-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1L SCANS=3961 ADDUCT=[M-H2O+H]+ EXACTMASS=555.42474 FORMULA=C30H57N3O6 SPLASH=splash10-00di-9001000000-120773d0cbf49ff5e81d MS2_EXPLAINED_INTENSITY=0.9419 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.354469299316406 19097.0078125 57.42242431640625 24202.052734375 61.010589599609375 44985.1171875 61.47066116333008 22627.806640625 62.361446380615234 19536.841796875 67.05419158935547 83878.484375 67.6846694946289 23235.3359375 68.04953002929688 300138.96875 69.06999969482422 35761.49609375 70.04999542236328 35037.828125 70.05378723144531 25149.19921875 70.0560073852539 54882.71484375 70.0588607788086 41891.66796875 70.05960083007812 52666.7890625 70.06246948242188 216192.390625 70.06288146972656 261733.96875 70.06361389160156 1402329.75 70.06497192382812 81379288.0 70.0675048828125 872372.5 70.06817626953125 399097.53125 70.06887817382812 161917.140625 70.06961822509766 120251.109375 70.07157897949219 41790.69921875 70.07337951660156 36150.578125 70.07462310791016 34143.95703125 70.07537841796875 22540.01953125 70.08065795898438 23710.990234375 70.18135070800781 29433.568359375 70.18263244628906 22322.533203125 71.06211853027344 55647.63671875 71.06852722167969 686588.3125 71.07135009765625 24683.177734375 71.08551025390625 86499.0703125 72.08072662353516 65757.6484375 80.89610290527344 32385.380859375 81.06989288330078 28217.681640625 83.0855484008789 35976.63671875 84.08079528808594 356723.59375 85.08412170410156 59998.5078125 85.10113525390625 29768.474609375 95.08548736572266 86473.2109375 97.10115051269531 32443.9296875 104.0529556274414 40663.20703125 106.09952545166016 20067.685546875 106.73876190185547 20339.40625 108.08067321777344 28480.875 109.1010513305664 29965.169921875 127.88774108886719 22506.81640625 128.39547729492188 18081.033203125 128.5533905029297 20425.923828125 129.10232543945312 206333.15625 130.0498809814453 37048.27734375 130.08639526367188 29144.98828125 130.1055908203125 35091.51171875 131.22576904296875 18878.919921875 140.51409912109375 19932.71484375 147.11273193359375 31392.162109375 150.05828857421875 36053.89453125 153.10231018066406 133821.234375 201.1055145263672 123875.1015625 205.92056274414062 22802.06640625 229.10064697265625 21680.705078125 245.11337280273438 23126.955078125 247.1112060546875 1089621.125 295.47808837890625 20351.3125 297.09881591796875 47243.53125 297.1106262207031 40064.79296875 300.4897766113281 20520.30078125 312.704345703125 23015.1328125 364.3574523925781 7304956.0 365.3609924316406 138229.828125 366.3645935058594 108845.203125 383.4984436035156 26764.009765625 392.3524169921875 5414750.0 392.38507080078125 27467.24609375 393.35540771484375 75306.59375 394.3594665527344 63726.546875 424.3979797363281 62823.58203125 493.3996887207031 32305.828125 541.403076171875 234260.0 541.4773559570312 162570.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1M PEPMASS=559.37738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1M SCANS=3312 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udr-5900000000-5af9adbec86569d3087b MS2_EXPLAINED_INTENSITY=0.9867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.4121208190918 8419.5625 60.55631637573242 7306.580078125 61.01069259643555 1362145.25 65.03862762451172 9664.208984375 67.05426788330078 101456.3359375 68.21931457519531 7516.82568359375 69.06991577148438 47283.203125 70.02745819091797 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203.08511352539062 18415.689453125 205.0640411376953 50233.98046875 211.95645141601562 8866.3623046875 212.03759765625 13602.9482421875 217.08203125 13688.5400390625 219.0799102783203 128098.828125 224.1403045654297 8024.6455078125 229.06427001953125 25106.314453125 230.04849243164062 55050.6875 247.0749053955078 77739.3125 265.08538818359375 202505.90625 293.283203125 11276.9296875 295.2998046875 17342.173828125 296.3030700683594 12605.9873046875 382.3321533203125 68414.5859375 396.34710693359375 14304.8701171875 409.3424377441406 14268.4892578125 410.3268127441406 785917.75 410.34521484375 64279.87109375 411.330078125 18580.541015625 433.3419189453125 11909.2265625 444.6852722167969 8885.5400390625 447.35797119140625 26997.525390625 495.3617248535156 55723.73046875 496.3653869628906 21785.423828125 541.366455078125 11007.0537109375 559.4514770507812 57285.58984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1N PEPMASS=559.377625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H54N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h24-25H,3-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=XGKITIMXMPLXKW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1N SCANS=1653 ADDUCT=[M+H]+ EXACTMASS=558.37026 FORMULA=C29H54N2O6S SPLASH=splash10-0udr-7901000000-d63105bd81a5dd616021 MS2_EXPLAINED_INTENSITY=0.9232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.91432571411133 2672.574462890625 61.01068878173828 48245.28515625 62.20048522949219 3402.04052734375 66.96476745605469 2833.13720703125 70.0287857055664 14870.447265625 70.966552734375 2938.8466796875 71.08560943603516 10675.048828125 74.06002044677734 4309.10546875 74.76974487304688 3067.41064453125 79.21112823486328 3336.64794921875 81.524169921875 2804.587890625 81.92141723632812 3151.28662109375 84.04443359375 6944.328125 84.0808334350586 12326.927734375 85.10121154785156 5488.9111328125 87.0263671875 7528.97265625 87.05533599853516 14981.142578125 88.03755950927734 5891.5908203125 88.03935241699219 178571.796875 88.0411376953125 3563.528076171875 89.05976867675781 5293.3134765625 95.08554077148438 5353.8720703125 102.05506896972656 17379.1953125 104.0529556274414 79527.859375 104.63095092773438 3123.997802734375 110.60105895996094 2664.101806640625 111.05536651611328 4574.64697265625 118.31288146972656 2771.244384765625 129.10231018066406 6201.86962890625 133.03192138671875 65942.9453125 133.7341766357422 3112.9736328125 150.0584259033203 214715.125 153.06600952148438 3768.813232421875 157.0611572265625 3637.13134765625 159.0587921142578 5379.4912109375 171.07667541503906 7746.28515625 184.04269409179688 4267.0888671875 184.5658416748047 3493.135986328125 194.86814880371094 2987.757568359375 195.01197814941406 3028.59912109375 200.41189575195312 3078.84912109375 217.79779052734375 2762.24609375 245.24615478515625 2821.33837890625 265.0858154296875 5175.8662109375 326.2689208984375 7118.74365234375 335.0605163574219 3235.469482421875 354.2641296386719 54407.90625 354.2827453613281 5362.94921875 360.2504577636719 2900.218017578125 391.2952880859375 3474.275634765625 395.9580078125 2772.22705078125 455.3121643066406 5439.978515625 465.0757751464844 3083.857421875 559.4071655273438 4895.55126953125 570.43896484375 3172.342529296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1O PEPMASS=575.405396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h18-20,22-23,28-29H,2-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=QMTYEMVGGGQWRU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1O SCANS=4212 ADDUCT=[M+H]+ EXACTMASS=574.39819 FORMULA=C33H54N2O6 SPLASH=splash10-00ri-3900000000-cc68d3d6237f25912f17 MS2_EXPLAINED_INTENSITY=0.9658 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.1977424621582 11385.8662109375 63.925804138183594 10689.4775390625 65.69153594970703 11742.396484375 67.05429077148438 13502.078125 69.06995391845703 19402.55078125 70.02882385253906 126521.859375 71.0855941772461 27188.78125 72.08084869384766 113653.3515625 73.57989501953125 13041.7001953125 74.02371215820312 26988.580078125 79.05431365966797 25651.087890625 81.06995391845703 23218.375 83.08562469482422 14270.1357421875 84.41910552978516 11328.30078125 85.10121154785156 18089.912109375 86.09644317626953 37907.58984375 87.05533599853516 23825.81640625 88.03936767578125 1419982.875 91.0542984008789 497595.25 93.06993103027344 48727.515625 95.04923248291016 17461.400390625 95.08560943603516 27497.474609375 103.05435180664062 258007.828125 107.04931640625 71363.2890625 109.06501007080078 10997.0068359375 113.04026794433594 11491.283203125 118.06536865234375 29638.833984375 118.08641052246094 52349.5546875 119.04931640625 225942.9375 120.08094024658203 2796837.25 121.08423614501953 34754.30078125 122.36151123046875 10468.3916015625 130.06524658203125 22553.6875 131.0493621826172 79983.375 133.06089782714844 13275.7431640625 136.07586669921875 1574537.0 137.3824005126953 12339.6767578125 137.68167114257812 10436.9716796875 144.08084106445312 13299.7841796875 145.79063415527344 12212.2734375 149.05975341796875 20748.873046875 166.05337524414062 29750.84375 166.08639526367188 1596248.25 168.04913330078125 22259.7109375 172.0757598876953 34910.984375 175.08705139160156 32243.01953125 177.75682067871094 11457.49609375 200.07095336914062 32736.9921875 205.86265563964844 13728.537109375 221.0924072265625 15629.0908203125 227.39027404785156 12566.77734375 235.10791015625 52834.60546875 246.07664489746094 12822.177734375 250.27099609375 12707.9033203125 263.1033020019531 20981.353515625 281.1138610839844 31793.3125 308.4019470214844 12626.0341796875 366.1093444824219 10506.6171875 382.3315734863281 23157.919921875 383.2894287109375 12166.169921875 410.32696533203125 216125.984375 411.98797607421875 13708.29296875 414.37457275390625 13840.5986328125 430.3680419921875 136141.90625 436.1543273925781 13561.7490234375 436.17327880859375 13064.9384765625 458.3630676269531 74185.421875 567.4715576171875 11296.7158203125 575.4032592773438 118745.6640625 591.2315673828125 12805.4931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1P PEPMASS=525.389771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1P SCANS=3673 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-004i-6200090000-86ecd45d34245b5dfa29 MS2_EXPLAINED_INTENSITY=0.5048 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04952621459961 271108.78125 57.03355407714844 66948.71875 57.052833557128906 9767.564453125 57.069915771484375 213377.640625 57.51716232299805 7801.76611328125 58.065181732177734 357568.09375 58.376827239990234 176959.71875 58.37899398803711 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130.05001831054688 206775.28125 130.05287170410156 5656.14794921875 130.08633422851562 8539.2333984375 131.05303955078125 8521.724609375 139.0867462158203 54638.5546875 140.07073974609375 24235.3984375 140.3824005126953 8105.58251953125 142.08641052246094 31145.869140625 148.0120391845703 9177.6064453125 148.06057739257812 71733.2421875 150.0551300048828 21472.224609375 154.4159698486328 7687.43603515625 156.06565856933594 64454.48828125 157.09722900390625 17275.962890625 158.08116149902344 8799.2041015625 167.0819854736328 8052.39306640625 168.0657196044922 23124.134765625 170.04505920410156 63127.8203125 174.0762939453125 98303.796875 185.09226989746094 51580.07421875 186.90472412109375 7844.5498046875 196.06065368652344 30864.384765625 207.43089294433594 7538.5107421875 213.08731079101562 55666.765625 226.71461486816406 8848.09765625 231.09765625 53799.671875 236.88157653808594 8659.48046875 254.13302612304688 7909.736328125 257.428955078125 10175.8583984375 272.0924987792969 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SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1Q SCANS=3877 ADDUCT=[M+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-00di-9001000000-26dae4c78ba9cbe693dc MS2_EXPLAINED_INTENSITY=0.8773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951477050781 49163.12109375 56.77091598510742 39622.953125 56.836029052734375 33059.8984375 56.993865966796875 42361.01953125 57.0699348449707 97365.21875 58.06511306762695 64365.28515625 58.64366149902344 41335.734375 59.74247360229492 40625.62890625 62.95240020751953 50767.703125 66.88734436035156 39785.91015625 68.25675964355469 32465.6171875 70.0627670288086 103616.453125 70.0651626586914 18809524.0 70.06745910644531 63082.59765625 70.06809997558594 48768.10546875 71.062255859375 50063.84375 71.06855010986328 327085.09375 71.07137298583984 41181.16015625 71.08562469482422 42069.96484375 73.10823822021484 37210.40625 74.09181213378906 45737.62109375 74.86936950683594 43630.984375 75.52957916259766 61240.90234375 76.66375732421875 43352.36328125 84.04449462890625 188393.96875 84.0808334350586 108323.5625 85.08421325683594 65598.3046875 85.1010971069336 36493.3046875 85.39667510986328 36914.40625 90.2594223022461 44699.69921875 91.7935791015625 39939.9453125 92.09412384033203 36587.48828125 92.86203002929688 36327.09765625 100.10204315185547 42168.0 103.04813385009766 39001.93359375 108.2222900390625 41666.8125 108.96466827392578 42097.6796875 108.97510528564453 36777.3125 110.23783874511719 39005.8984375 116.4354019165039 44039.828125 125.53623962402344 37148.86328125 130.40736389160156 44601.36328125 134.61447143554688 42583.46875 134.77633666992188 38004.48828125 139.09619140625 38638.77734375 173.2522430419922 45109.72265625 183.92938232421875 42550.94140625 213.0873260498047 115086.5078125 216.3092041015625 46973.71484375 231.0977783203125 368400.40625 256.3215637207031 46433.41015625 311.2139587402344 38483.45703125 315.7500915527344 40628.59375 364.3578186035156 2150550.75 365.36175537109375 194024.765625 392.35260009765625 1333456.5 393.3562927246094 140408.390625 397.3511962890625 48889.75 425.14581298828125 35877.78125 434.7816467285156 37540.09765625 438.4344482421875 41491.5703125 488.77947998046875 46590.0703125 507.4339904785156 74414.2734375 519.888916015625 41087.09765625 525.3895263671875 569514.875 525.4105224609375 90939.234375 525.4453735351562 234363.03125 541.965576171875 41687.92578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1R PEPMASS=542.416565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1R SCANS=3368 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-00e9-8301090000-c5a7f5b9c743ba9887c9 MS2_EXPLAINED_INTENSITY=0.5934 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06520080566406 223548.078125 58.27155303955078 310456.03125 60.13266372680664 32412.328125 60.27275085449219 82693.3046875 60.36965560913086 33124.640625 61.01070785522461 43138.39453125 62.12904739379883 31100.5859375 67.05426788330078 187340.59375 69.06993103027344 87884.71875 70.065185546875 60347.453125 71.08558654785156 148685.140625 71.26819610595703 33075.48046875 74.02369689941406 42506.94921875 74.06009674072266 684134.9375 75.04414367675781 47248.07421875 81.06990814208984 111941.3984375 82.065185546875 96716.3828125 83.06045532226562 107974.6953125 83.08561706542969 50391.515625 83.09471893310547 36777.00390625 84.04444885253906 1028337.4375 84.0808334350586 4906622.0 85.06488800048828 41426.625 85.10121154785156 111330.6796875 86.09648132324219 76279.4609375 87.05540466308594 64050.390625 88.03935241699219 90883.5 95.08560180664062 78783.703125 96.35550689697266 37203.46875 97.10123443603516 52871.7265625 101.07107543945312 110181.1328125 101.10746765136719 147267.625 102.05511474609375 85690.84375 109.10134887695312 59385.45703125 110.09654998779297 124567.9453125 112.07572937011719 64003.02734375 112.1123046875 196943.953125 115.50579071044922 33240.453125 123.70781707763672 34565.3515625 128.07077026367188 149663.890625 128.10739135742188 32927.72265625 129.08688354492188 33021.76171875 129.10240173339844 937868.375 130.05001831054688 269222.34375 130.08642578125 602255.4375 133.0609588623047 102438.234375 133.37295532226562 32538.9453125 147.11297607421875 417732.5625 155.1177978515625 104120.4140625 156.10215759277344 250887.84375 156.1055145263672 41695.3671875 167.11810302734375 70731.7421875 169.09695434570312 48615.0390625 170.08143615722656 68043.9453125 187.1078338623047 98335.5625 212.10324096679688 81067.359375 213.08714294433594 293832.84375 213.1235809326172 94049.359375 218.87828063964844 37496.1953125 227.38575744628906 44285.97265625 230.15016174316406 190946.125 248.16090393066406 46212.73046875 259.0963134765625 35668.10546875 269.04443359375 40881.5390625 279.7678527832031 37129.38671875 312.32647705078125 116977.640625 350.34228515625 406689.0 357.5069885253906 32639.609375 377.3526916503906 43380.578125 378.33746337890625 85919.515625 395.3639221191406 68095.4765625 396.34759521484375 567868.4375 417.046142578125 33189.6640625 506.43206787109375 619686.5 507.3797607421875 264209.9375 507.4341735839844 38723.25 524.3872680664062 22259.388671875 524.4080810546875 275297.0 524.4425659179688 6594738.0 525.4453125 131909.71875 542.426025390625 57338.30078125 542.4531860351562 1766101.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1S PEPMASS=542.416321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1S SCANS=3668 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-001j-7900010000-768c39316f48e0022c5d MS2_EXPLAINED_INTENSITY=0.8951 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065162658691406 28574.53515625 60.272701263427734 15551.6376953125 60.3123893737793 12167.68359375 61.01072311401367 42741.5859375 63.122196197509766 11332.279296875 67.0542984008789 44091.7890625 69.06990051269531 28522.552734375 69.58333587646484 11015.240234375 70.06520080566406 40184.09375 71.06856536865234 27246.5703125 71.08553314208984 56260.67578125 74.06006622314453 1183034.0 74.06166076660156 18292.748046875 74.06199645996094 14813.486328125 75.04415130615234 14824.154296875 78.4146499633789 13685.3759765625 79.61795043945312 12710.2607421875 81.06991577148438 49430.2734375 81.79798889160156 12570.359375 82.06526184082031 13403.5400390625 83.06043243408203 101842.921875 84.04441833496094 2014890.125 84.0790786743164 19424.87109375 84.080810546875 795871.25 84.08317565917969 15025.451171875 85.02842712402344 23393.974609375 85.10124206542969 24902.642578125 89.47988891601562 11428.2998046875 91.57452392578125 12131.0361328125 95.08561706542969 40701.078125 95.20077514648438 11926.3701171875 97.10122680664062 18311.8671875 101.071044921875 218857.734375 101.10730743408203 18198.0546875 101.92828369140625 11155.435546875 102.05504608154297 102767.3046875 109.10126495361328 26856.220703125 110.09648132324219 15596.0986328125 112.07573699951172 17489.283203125 112.71916198730469 12099.123046875 118.01908111572266 13535.3662109375 119.08161163330078 22748.818359375 120.06558227539062 17270.1875 126.96354675292969 11227.26953125 129.06597900390625 21538.91796875 129.10238647460938 337241.625 130.04998779296875 1923064.25 130.08641052246094 133277.453125 133.39137268066406 11581.203125 141.2005615234375 12476.66015625 142.28318786621094 12061.5322265625 143.01649475097656 11683.150390625 147.07325744628906 17708.96875 147.07650756835938 2845255.75 147.11289978027344 108576.671875 148.07968139648438 14975.5458984375 156.1019744873047 15536.02734375 167.08197021484375 11998.9443359375 170.04486083984375 53386.09375 180.16322326660156 11877.9912109375 190.3883514404297 14311.85546875 197.18045043945312 13532.26171875 200.35047912597656 10812.310546875 209.69261169433594 10842.103515625 212.1033935546875 17420.3828125 213.0872344970703 21480.623046875 213.24363708496094 11741.7880859375 220.10171508789062 11094.8271484375 230.11376953125 38596.87109375 230.1502685546875 13590.3251953125 231.09793090820312 15802.60546875 239.96572875976562 12322.58203125 248.12420654296875 51414.78125 248.16116333007812 12619.0830078125 260.3379821777344 12626.1162109375 287.7773132324219 13995.640625 295.29986572265625 13869.9619140625 309.2085266113281 13064.681640625 312.3262023925781 134774.625 322.3454895019531 12415.44140625 350.3417663574219 53517.87890625 352.32183837890625 19632.333984375 368.35247802734375 75152.15625 378.3369445800781 62799.63671875 396.3474426269531 103877.0234375 405.38507080078125 16374.31640625 406.3284912109375 16639.48046875 423.35858154296875 53648.9375 423.39483642578125 65416.41796875 506.4313049316406 20322.517578125 507.3794860839844 32364.96484375 524.4058227539062 247649.546875 524.442138671875 283438.34375 525.3899536132812 123401.2734375 532.034912109375 11169.044921875 542.4525146484375 419451.875 542.4766845703125 19316.990234375 543.3877563476562 128920.015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1T PEPMASS=542.416443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h24-25H,2-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=KUSMBSOKTQBOIW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1T SCANS=3597 ADDUCT=[M+NH3+H]+ EXACTMASS=524.38254 FORMULA=C29H52N2O6 SPLASH=splash10-0089-9500070000-1ab8b1991be91eca5fe7 MS2_EXPLAINED_INTENSITY=0.7566 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06515884399414 58866.234375 58.26749801635742 66977.6484375 58.27150344848633 30781.33203125 60.272727966308594 44629.74609375 61.01069641113281 105767.6328125 63.42780685424805 15007.4453125 65.19771575927734 12422.541015625 67.05424499511719 61603.48828125 67.18260955810547 12516.56640625 69.06988525390625 45948.46875 70.0566635131836 13063.14453125 70.06517028808594 70411.75 71.06845092773438 24114.283203125 71.0855484008789 70119.421875 74.06008911132812 417435.9375 76.18586730957031 12661.0634765625 76.98919677734375 14658.1513671875 81.06989288330078 38872.734375 81.35920715332031 13116.7333984375 82.02877807617188 15258.1025390625 82.06513977050781 51363.4921875 82.46566772460938 13251.953125 83.08551788330078 13806.666015625 84.04279327392578 20244.533203125 84.04442596435547 553303.3125 84.080810546875 2117322.25 85.02849578857422 23077.6328125 85.0841064453125 13702.732421875 85.10122680664062 41170.18359375 86.09637451171875 16202.1357421875 94.06512451171875 24234.056640625 95.08560943603516 32353.755859375 95.50221252441406 13338.203125 101.0710220336914 55126.98046875 101.10738372802734 41899.20703125 102.0550765991211 17972.720703125 107.78849029541016 12053.5771484375 111.09169006347656 25743.40625 111.44776153564453 14613.005859375 112.07571411132812 31353.189453125 116.07058715820312 14433.9599609375 127.08673095703125 23098.75390625 128.0706024169922 17260.376953125 129.10238647460938 1050485.125 129.10684204101562 17760.41796875 130.05001831054688 167790.765625 130.08642578125 240226.453125 133.06063842773438 13023.7783203125 136.22869873046875 12554.318359375 139.08657836914062 26044.705078125 139.57215881347656 11786.6259765625 147.07652282714844 89404.5546875 147.10919189453125 16871.783203125 147.11289978027344 266107.1875 156.06565856933594 24730.791015625 156.1021728515625 21692.7109375 167.11793518066406 21025.84375 170.04476928710938 50556.7109375 184.39979553222656 13692.552734375 196.06036376953125 19601.3046875 213.12310791015625 14114.75390625 225.13958740234375 12347.6884765625 225.43820190429688 12699.931640625 230.15017700195312 33451.9609375 248.16090393066406 22604.798828125 251.68467712402344 16273.3798828125 303.7441101074219 14475.806640625 304.6623229980469 14924.427734375 307.0940246582031 15192.353515625 312.5696105957031 13052.501953125 350.34173583984375 100539.03125 372.5174255371094 14055.4404296875 378.33642578125 24127.349609375 384.8435363769531 12640.0166015625 396.3477478027344 66703.8671875 405.3846740722656 35606.703125 423.394775390625 288229.59375 441.4029846191406 16267.8701171875 479.3850402832031 19081.91015625 496.3628845214844 23961.599609375 506.4314880371094 69163.25 507.379150390625 44970.5234375 524.40576171875 1401940.875 524.4423217773438 719311.4375 525.410888671875 23653.896484375 542.41357421875 18906.109375 542.453125 1119437.75 542.4810791015625 26924.470703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1U PEPMASS=515.368958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)28-22(20-25(32)33)26(34)29-23(21-30)27(35)36/h22-23,30H,2-21H2,1H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=BPFXDZCXYUAXOG-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1U SCANS=3544 ADDUCT=[M+H]+ EXACTMASS=514.3618 FORMULA=C27H50N2O7 SPLASH=splash10-01pa-9201300000-aed726a8fa78553a06cf MS2_EXPLAINED_INTENSITY=0.9065 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05430221557617 10218.3232421875 55.2622184753418 30364.10546875 56.049503326416016 6975.3681640625 56.15167236328125 6078.884765625 57.06992721557617 70686.8359375 57.41284942626953 4753.94873046875 57.526084899902344 5036.93017578125 59.52184295654297 6635.5439453125 59.64335632324219 5729.28515625 60.04315185546875 9361.669921875 60.0444450378418 568969.375 61.01066207885742 7718.69482421875 61.314693450927734 6019.57861328125 67.05426025390625 27494.748046875 68.0495376586914 10348.1552734375 69.06993865966797 24364.458984375 70.02879333496094 122333.8359375 71.01287841796875 6082.08837890625 71.08557891845703 54856.12109375 74.02368927001953 40950.3671875 81.0699462890625 20918.474609375 83.08555603027344 13014.6123046875 84.04444122314453 7632.71435546875 84.08084869384766 86045.1171875 85.08416748046875 33903.078125 85.10121154785156 10894.052734375 86.0875244140625 5712.70068359375 87.05535888671875 18739.21484375 88.03934478759766 756549.6875 88.04229736328125 7331.1787109375 88.04288482666016 7225.703125 90.04350280761719 5804.53955078125 92.18064880371094 5339.26953125 93.89752197265625 5379.86572265625 95.0855712890625 35136.5625 97.10113525390625 9741.16796875 98.09648895263672 21860.35546875 104.0528564453125 9506.841796875 106.04998016357422 168573.71875 107.2596435546875 6481.85791015625 109.10124206542969 12160.896484375 111.05538177490234 10710.0732421875 112.03942108154297 11000.5732421875 112.7118911743164 6064.6005859375 114.054931640625 5987.11669921875 115.0503921508789 8240.00390625 116.0343017578125 78140.375 117.75553131103516 7351.078125 121.5022201538086 6451.92236328125 122.02392578125 12538.3095703125 129.10240173339844 32697.48046875 130.10568237304688 24411.662109375 133.06089782714844 19854.884765625 134.044921875 87363.640625 135.0279083251953 5786.66455078125 140.0343780517578 23962.736328125 143.04530334472656 21020.337890625 150.0584259033203 11215.3291015625 157.06094360351562 23329.18359375 166.54725646972656 6329.75927734375 168.02957153320312 5826.8486328125 178.8607635498047 6271.14404296875 185.05569458007812 11757.4443359375 186.0399627685547 6636.888671875 197.8386688232422 5754.943359375 202.89340209960938 5989.341796875 203.06649780273438 113920.984375 203.07244873046875 5409.56884765625 221.07693481445312 43728.15625 221.87057495117188 5554.60400390625 224.946044921875 5953.68505859375 272.7388000488281 6071.7529296875 293.22113037109375 6006.302734375 308.33135986328125 16498.025390625 315.77947998046875 6503.05859375 336.3264465332031 52757.26953125 337.329833984375 6892.46484375 352.3215026855469 20389.951171875 354.3367919921875 34083.69921875 364.3219909667969 6916.75732421875 366.3363952636719 7346.06005859375 382.33203125 94382.375 383.3361511230469 5936.7783203125 410.3266906738281 113852.1796875 410.34332275390625 9398.298828125 425.4006652832031 6999.70849609375 426.4044189453125 9692.42578125 443.39849853515625 6611.7919921875 451.3531799316406 9859.3603515625 471.8674621582031 5834.6494140625 479.3485412597656 14980.59765625 480.3511962890625 12441.08203125 497.3587341308594 601503.1875 498.36199951171875 18091.111328125 515.3746337890625 23929.37109375 515.4511108398438 28658.2734375 535.5266723632812 5859.5283203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1V PEPMASS=529.384399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)29-23(21-25(33)34)27(35)30-26(22(2)31)28(36)37/h22-23,26,31H,3-21H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=QDBWXIJGKXCKSO-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1V SCANS=3509 ADDUCT=[M+H]+ EXACTMASS=528.37745 FORMULA=C28H52N2O7 SPLASH=splash10-03e9-9601080000-6db6375e6d7b4dcd1e44 MS2_EXPLAINED_INTENSITY=0.8027 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.81950759887695 94353.2421875 57.033546447753906 14154.92578125 57.05286407470703 21762.69921875 57.06991195678711 105927.4140625 58.06517028808594 88141.671875 58.07329559326172 14765.2099609375 58.35540771484375 11416.880859375 58.820526123046875 29911.763671875 58.821685791015625 29686.126953125 60.04444885253906 417747.1875 61.01068878173828 41299.41796875 62.014060974121094 14343.478515625 63.006500244140625 62520.99609375 66.53245544433594 12641.6455078125 67.05428314208984 73703.1875 68.04957580566406 26451.06640625 68.05767059326172 11980.525390625 69.06993865966797 36857.4375 70.02880096435547 53128.1015625 70.0651626586914 28114.53515625 70.42434692382812 11026.5361328125 71.0855712890625 74075.5 72.06816101074219 15352.369140625 74.06011962890625 22992.984375 75.04415130615234 20832.255859375 77.6154556274414 10809.19140625 77.96347045898438 10095.2900390625 80.04954528808594 26815.77734375 80.4310302734375 10755.583984375 81.0699691772461 58329.02734375 82.06522369384766 12386.0322265625 83.08551788330078 27953.177734375 83.43714141845703 10976.1259765625 84.04443359375 918842.375 84.04615783691406 25321.30078125 84.080810546875 141141.0 85.0284423828125 19473.390625 85.04780578613281 86077.9453125 85.08422088623047 26931.96875 85.1011734008789 36741.8203125 87.05531311035156 19045.3125 88.03935241699219 57595.4609375 94.06512451171875 43048.953125 95.08561706542969 77986.0078125 96.08071899414062 16812.6484375 98.06007385253906 24368.939453125 98.09649658203125 28086.919921875 98.29216766357422 10771.6279296875 99.1402359008789 10957.251953125 101.07101440429688 40375.1328125 102.05500793457031 209962.84375 104.05286407470703 36592.87109375 105.06575775146484 15529.173828125 105.0699462890625 28477.37890625 106.048583984375 18853.025390625 109.1013412475586 27560.9921875 110.05999755859375 18290.48046875 111.05543518066406 16616.1171875 111.09178924560547 28017.359375 114.05494689941406 13483.3046875 116.03433990478516 24214.705078125 125.0713119506836 18360.64453125 126.05519104003906 54992.4609375 127.17082214355469 10920.76171875 129.10243225097656 58223.88671875 130.05003356933594 607366.3125 130.05328369140625 18238.0 130.1058349609375 14270.912109375 131.0534210205078 69209.6875 133.0320281982422 20275.02734375 135.02772521972656 17849.134765625 136.03952026367188 15230.94921875 147.07656860351562 330652.65625 148.060546875 109942.15625 148.07972717285156 82356.3203125 153.06593322753906 20887.228515625 154.04991149902344 21938.150390625 157.0608673095703 12069.8662109375 170.04486083984375 43698.984375 171.07644653320312 53600.21484375 199.071533203125 53927.8203125 205.8874053955078 11445.7705078125 217.0821533203125 151325.9375 227.38552856445312 13295.1044921875 234.10865783691406 21345.16015625 235.09242248535156 23820.453125 293.2532958984375 11142.43359375 308.3309326171875 45000.74609375 328.19580078125 11612.4013671875 336.326416015625 174060.015625 337.32916259765625 16265.0869140625 350.342041015625 51209.3359375 352.3215637207031 41064.96484375 352.34844970703125 25164.544921875 353.32562255859375 13514.087890625 364.32122802734375 21654.2265625 382.3323669433594 33042.9609375 383.3366394042969 11551.697265625 419.3199157714844 11276.515625 452.83270263671875 11456.5400390625 454.3407287597656 33399.921875 462.4647216796875 12414.640625 465.3692932128906 13785.626953125 493.36346435546875 52563.95703125 494.3665466308594 21047.515625 502.3192443847656 11232.5625 511.3743591308594 1915847.375 511.4261779785156 18959.98828125 512.3775024414062 52244.97265625 529.3438110351562 30655.05859375 529.3922729492188 666599.6875 529.4407348632812 50543.75 530.3909301757812 15237.369140625 540.10888671875 11792.4560546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1W PEPMASS=529.384644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)29-23(21-25(33)34)27(35)30-26(22(2)31)28(36)37/h22-23,26,31H,3-21H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t22-,23+,26+/m1/s1 INCHIAUX=QDBWXIJGKXCKSO-UMFSSWHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1W SCANS=3688 ADDUCT=[M+H]+ EXACTMASS=528.37745 FORMULA=C28H52N2O7 SPLASH=splash10-00di-9401010000-3763871ffd101019b068 MS2_EXPLAINED_INTENSITY=0.9488 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.819515228271484 59234.36328125 57.03350067138672 30680.130859375 57.069942474365234 116159.625 58.06521224975586 35818.63671875 58.41635513305664 16319.3671875 60.04444122314453 141414.5625 60.68470001220703 15732.0830078125 67.05428314208984 51733.6484375 68.41020965576172 16252.1220703125 69.06995391845703 40359.37109375 70.0287857055664 181519.046875 70.065185546875 51311.11328125 71.08556365966797 88561.9140625 72.82073211669922 15518.708984375 74.02367401123047 48352.734375 74.06008911132812 2351766.25 75.0440902709961 27009.3203125 75.05695343017578 17285.65625 75.06343078613281 37276.6328125 75.70697021484375 14735.5126953125 81.04472351074219 19193.185546875 81.06993103027344 62612.671875 84.04443359375 498513.03125 84.08081817626953 37038.45703125 85.02843475341797 29360.759765625 85.10118865966797 46067.03515625 87.05536651611328 39360.47265625 88.03936767578125 1434588.125 95.08561706542969 64603.5 97.10128021240234 26150.826171875 98.0965347290039 19173.462890625 102.0550537109375 454094.8125 105.07002258300781 19791.6484375 106.05016326904297 19373.408203125 109.10122680664062 22200.12109375 111.05547332763672 28112.482421875 112.65265655517578 14930.8408203125 114.0550765991211 17643.427734375 116.03434753417969 55682.76171875 120.06568145751953 922399.75 121.19422149658203 14741.427734375 126.05516052246094 26080.697265625 130.050048828125 356979.90625 133.06092834472656 104288.171875 134.04502868652344 81141.2890625 134.06430053710938 34112.78125 136.03948974609375 31216.7890625 142.04998779296875 21258.447265625 144.06546020507812 25143.876953125 146.17408752441406 15960.6630859375 148.06057739257812 149001.828125 153.06602478027344 22583.49609375 154.05023193359375 19572.11328125 160.0606689453125 16190.3486328125 171.0765380859375 49749.59765625 174.7857208251953 17174.755859375 189.0869598388672 21840.453125 190.49966430664062 18098.2109375 199.07125854492188 37454.203125 210.32485961914062 15637.626953125 217.08213806152344 416990.375 233.04159545898438 17716.494140625 235.09271240234375 62723.3125 264.21875 15863.7919921875 286.6017761230469 14283.033203125 310.8100891113281 17111.607421875 316.2406921386719 16304.25390625 317.66180419921875 18474.66015625 333.6256408691406 19262.294921875 350.3421630859375 65598.796875 352.32135009765625 38063.90234375 368.3525390625 425438.5625 378.3369445800781 65602.1875 382.3315734863281 39001.70703125 394.5371398925781 17814.787109375 396.3475341796875 450697.28125 397.35076904296875 25680.380859375 410.3271789550781 196335.46875 424.34259033203125 47641.9921875 493.36358642578125 46473.90625 511.3743591308594 923664.125 512.3786010742188 34679.06640625 520.2206420898438 18509.033203125 529.3911743164062 103119.171875 529.4383544921875 25428.27734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1X PEPMASS=591.400212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1X SCANS=3689 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-0019-4900000000-34e6fc9e41ed7a1df585 MS2_EXPLAINED_INTENSITY=0.9732 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.0386962890625 12231.705078125 67.05430603027344 32619.58984375 69.06998443603516 18277.021484375 70.0287857055664 159225.640625 70.27839660644531 13294.759765625 71.08560943603516 40342.51171875 71.44409942626953 13176.5732421875 73.19419860839844 14988.0234375 78.98384094238281 14314.0126953125 81.06991577148438 44139.5546875 85.03968048095703 105323.34375 85.80525207519531 13409.158203125 88.03936004638672 2140152.0 91.0542984008789 614660.375 91.05616760253906 19269.458984375 93.06991577148438 18367.4375 94.06546783447266 15233.8857421875 95.04920196533203 228767.046875 95.08561706542969 52925.66796875 97.10612487792969 13291.4873046875 98.02369689941406 18151.55078125 98.2529296875 12276.2470703125 99.39647674560547 12887.18359375 103.0543441772461 20232.123046875 107.04923248291016 98694.609375 109.10140228271484 19007.451171875 114.07942199707031 15267.5732421875 118.06521606445312 19305.494140625 119.04931640625 628099.25 121.06497955322266 30977.876953125 123.04122161865234 22787.244140625 123.04422760009766 784357.4375 123.04721069335938 26612.453125 123.56295013427734 14534.4658203125 124.3204116821289 17963.412109375 125.02086639404297 13465.400390625 128.52403259277344 12426.396484375 135.69534301757812 13589.3212890625 136.0758514404297 1910361.875 137.07933044433594 17906.5546875 139.0725555419922 12524.751953125 146.06024169921875 29619.5703125 147.044189453125 290023.65625 160.07586669921875 30338.0546875 165.05474853515625 1091103.375 182.08131408691406 2623853.5 188.07070922851562 37595.85546875 196.99783325195312 13544.8154296875 198.05535888671875 33794.3046875 200.979736328125 18415.5546875 216.0657501220703 54335.68359375 237.0868682861328 17661.93359375 245.79562377929688 15882.1982421875 251.1029510498047 61004.1796875 262.0718078613281 22354.841796875 279.097900390625 30543.0625 297.1084899902344 72322.2578125 317.8268737792969 14334.5546875 367.05340576171875 13466.998046875 382.3313293457031 29046.990234375 410.32666015625 346090.5 455.20733642578125 13534.359375 459.899169921875 13094.2783203125 527.3847045898438 42432.34375 541.9288330078125 13842.1533203125 549.8601684570312 14978.6064453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1Y PEPMASS=591.400269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Asp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h20-23,28-29,36H,2-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=XYLVHUPMDDANEH-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1Y SCANS=3524 ADDUCT=[M+H]+ EXACTMASS=590.3931 FORMULA=C33H54N2O7 SPLASH=splash10-000i-2900000000-da716af5023db766de5a MS2_EXPLAINED_INTENSITY=0.9496 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05436706542969 9003.8876953125 67.7492446899414 7427.81103515625 69.06982421875 7362.54541015625 73.9885482788086 7731.5849609375 74.02366638183594 25265.578125 81.06998443603516 8178.5341796875 83.78826904296875 6903.26806640625 84.55308532714844 8245.1240234375 85.91515350341797 6460.005859375 87.05521392822266 14030.2470703125 88.03932189941406 21720.509765625 90.5800552368164 6923.42333984375 90.76301574707031 6837.21826171875 91.05424499511719 952012.5 95.08552551269531 12472.80078125 98.67379760742188 8353.9296875 102.0715560913086 7062.43896484375 104.06417846679688 7254.2177734375 106.04856872558594 7724.33349609375 107.04935455322266 34637.375 107.4199447631836 6614.6591796875 108.080810546875 9555.115234375 109.0648193359375 24876.962890625 110.07149505615234 9250.1025390625 115.37581634521484 6723.53173828125 116.29007720947266 7983.86474609375 118.04129791259766 7729.6025390625 118.06526184082031 67073.53125 119.04924774169922 584860.3125 120.0526351928711 10568.44921875 121.06478118896484 8374.9560546875 121.09957122802734 7207.44580078125 129.65011596679688 7006.263671875 129.8648223876953 7294.18017578125 133.060791015625 21973.935546875 133.60443115234375 7513.607421875 134.04495239257812 42368.98828125 136.06884765625 11013.0478515625 136.0699005126953 16343.615234375 136.07571411132812 3449736.5 136.0816192626953 12363.9404296875 136.08238220214844 13659.080078125 137.0791015625 46864.83984375 147.04405212402344 18858.62109375 152.05404663085938 32714.41796875 155.3684844970703 7701.625 185.97225952148438 7454.13427734375 186.771240234375 6691.89208984375 264.3217468261719 7370.8779296875 274.5164794921875 7616.12939453125 280.5772399902344 7713.46044921875 297.107666015625 18745.90625 308.7961120605469 7244.02978515625 313.0213623046875 7220.49853515625 374.0063171386719 6891.87255859375 384.24639892578125 7548.37158203125 430.3681335449219 305696.375 431.3704528808594 21391.388671875 458.363037109375 99869.7578125 508.7891540527344 9226.7548828125 598.858642578125 7561.74072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX1Z PEPMASS=527.405518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Asp-Val (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h23-24,27H,4-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=ABMCRSXONUOXSU-IGKIAQTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX1Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX1Z SCANS=4156 ADDUCT=[M+H]+ EXACTMASS=526.39819 FORMULA=C29H54N2O6 SPLASH=splash10-0079-9300010000-010c659623589d44a578 MS2_EXPLAINED_INTENSITY=0.8766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 61511.0703125 57.05736541748047 13666.58984375 57.06993865966797 93080.6015625 58.065181732177734 46141.7578125 58.598812103271484 33251.78125 59.64128112792969 10463.978515625 61.010704040527344 70454.3046875 62.97377395629883 9526.0947265625 65.03176879882812 10791.6572265625 67.05426788330078 50316.44140625 69.06998443603516 36463.90234375 70.0287857055664 203741.5 70.06513214111328 17430.7265625 71.0855712890625 89184.40625 71.97537994384766 9813.341796875 72.08082580566406 1887191.875 72.2398910522461 9584.216796875 75.02632141113281 13389.2548828125 81.06999206542969 49848.86328125 82.06515502929688 40936.453125 83.08556365966797 29667.494140625 84.04444122314453 128131.0 85.03961944580078 17407.05078125 85.10118865966797 47205.22265625 86.09648132324219 12453.0556640625 87.05535888671875 15349.169921875 88.03935241699219 2488677.25 89.05974578857422 30566.978515625 93.1785659790039 10848.5439453125 94.06524658203125 33179.328125 95.08563232421875 77730.265625 96.080810546875 28814.18359375 97.10118103027344 22070.37109375 98.02372741699219 28458.68359375 99.09171295166016 51435.96875 102.05510711669922 39990.40234375 104.05290222167969 27852.48828125 107.04205322265625 10557.3505859375 109.10124969482422 15343.5703125 110.02371215820312 36760.84765625 111.09173583984375 14779.318359375 118.08643341064453 1234930.5 127.08676147460938 109659.546875 132.95779418945312 9281.3896484375 133.03184509277344 34388.01953125 133.0860595703125 17085.697265625 139.08697509765625 17268.501953125 141.10252380371094 24648.8046875 142.0864715576172 45600.96484375 150.05838012695312 14665.787109375 152.0706787109375 94898.71875 152.5124969482422 8289.982421875 153.33489990234375 9342.8935546875 155.0814208984375 11185.7890625 169.0972900390625 15038.2314453125 173.0921173095703 18686.0859375 176.07415771484375 35415.921875 187.10787963867188 93167.8203125 197.26390075683594 10111.619140625 198.0760498046875 32336.140625 215.1028594970703 29116.01171875 233.11338806152344 67084.125 295.3004455566406 16133.095703125 314.14141845703125 9445.91796875 328.46905517578125 11254.7861328125 350.3418884277344 55703.0234375 378.3375244140625 9702.990234375 382.3313293457031 37353.08984375 410.3092041015625 21286.953125 410.32684326171875 460581.53125 463.38983154296875 34386.72265625 521.0933837890625 9535.7470703125 527.387939453125 777627.5 549.8013916015625 12577.07421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX20 PEPMASS=501.316986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Cys-Cys (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C26H50N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(20-33)25(30)28-23(21-34)26(31)32/h22-23,33-34H,2-21H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=ZALQJXCTDJILKS-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX20 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX20 SCANS=1856 ADDUCT=[M-H2O+H]+ EXACTMASS=518.3212 FORMULA=C26H50N2O4S2 SPLASH=splash10-0f8j-9701000000-9cd4038fe94c038b8a9e MS2_EXPLAINED_INTENSITY=0.6847 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.88889694213867 2793.526123046875 55.054317474365234 4256.43408203125 55.06905746459961 2625.265625 56.04955291748047 7836.22216796875 57.06904220581055 2922.4716796875 57.06993865966797 11072.6220703125 57.551631927490234 2658.182861328125 69.17552185058594 2944.19287109375 70.02879333496094 11509.970703125 75.65118408203125 2682.203125 76.86078643798828 2919.769775390625 81.06996154785156 3166.745849609375 81.7232894897461 3184.1796875 83.52842712402344 2727.040283203125 84.04277801513672 5923.5546875 84.04443359375 142033.59375 84.04609680175781 3648.635986328125 84.08081817626953 10108.32421875 85.02841186523438 6042.50927734375 85.10128784179688 3818.291259765625 85.5173110961914 2898.25341796875 87.0554428100586 6617.02783203125 87.51499938964844 2805.47412109375 87.88827514648438 3605.82666015625 88.03936004638672 85133.3671875 88.04113006591797 3848.2587890625 91.05432891845703 3103.7021484375 95.08556365966797 6019.25732421875 95.94956970214844 4085.156005859375 102.05506134033203 86105.3515625 103.11825561523438 2700.44287109375 105.07009887695312 5173.80224609375 110.07142639160156 6589.935546875 114.75048828125 3044.997314453125 116.39506530761719 2660.816162109375 116.85041046142578 3134.265869140625 129.10226440429688 3214.677490234375 130.05001831054688 27959.40625 133.06082153320312 3976.116455078125 136.03944396972656 13716.4580078125 138.206298828125 3536.35986328125 147.0806121826172 7566.8544921875 148.06057739257812 98217.765625 152.1123809814453 2953.935546875 158.05760192871094 2749.534912109375 177.8306884765625 2717.367431640625 177.85977172851562 3541.910888671875 185.05593872070312 10540.806640625 190.07952880859375 3425.81396484375 194.08590698242188 2874.201416015625 202.27456665039062 2903.17138671875 204.72647094726562 3192.95751953125 229.6122589111328 3833.121337890625 245.07762145996094 3681.1650390625 247.2630615234375 3158.493408203125 263.08807373046875 3286.963623046875 310.781494140625 4693.79736328125 315.63043212890625 2900.90771484375 343.6662292480469 3176.353271484375 354.2644958496094 12838.0654296875 368.2797546386719 21149.84375 369.2832336425781 4995.7548828125 375.46002197265625 3002.53955078125 376.741455078125 2450.720703125 472.5178527832031 2755.287353515625 501.3482971191406 3780.278076171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX21 PEPMASS=553.378113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)32-26(22-38)28(35)33-25(29(36)37)20-24-21-30-23-31-24/h21,23,25-26,38H,2-20,22H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=PKAYOEOVTQALCM-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX21 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX21 SCANS=3761 ADDUCT=[M+H]+ EXACTMASS=552.37093 FORMULA=C29H52N4O4S SPLASH=splash10-0nmi-2900030000-2e309d4a158280983e4a MS2_EXPLAINED_INTENSITY=0.7739 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.995059967041016 355222.21875 60.169830322265625 47616.5390625 61.48666763305664 371954.34375 67.0543212890625 51379.91015625 68.04964447021484 75704.546875 70.06520080566406 164895.46875 71.08563232421875 125964.1015625 72.50503540039062 38451.37109375 74.97815704345703 41411.66015625 76.0216064453125 1598860.0 77.39800262451172 40620.296875 81.0447769165039 111522.25 81.06986999511719 76768.1796875 82.05265045166016 67226.9609375 83.0323486328125 39489.953125 83.06043243408203 1413530.5 84.08082580566406 140540.5 84.5533676147461 38201.01171875 85.1011734008789 49071.6640625 85.2173843383789 42369.046875 87.23031616210938 42348.828125 91.10369110107422 43631.94140625 93.04480743408203 845743.6875 95.06047821044922 1308170.5 95.08562469482422 100076.2890625 99.05558013916016 45768.75390625 99.23992919921875 41297.4609375 100.5972900390625 36361.26171875 107.16152954101562 39106.23046875 108.05567169189453 62629.33984375 109.06362915039062 45706.42578125 109.10128021240234 42716.62890625 109.34622955322266 39837.46484375 110.0713882446289 14393587.0 111.06822967529297 40752.65625 111.07469940185547 64810.953125 112.08712768554688 121344.234375 122.0716552734375 44515.8671875 125.01692962646484 149449.96875 127.03250885009766 87928.765625 127.27742767333984 42544.65625 129.34349060058594 40642.015625 134.07131958007812 91492.9375 136.80857849121094 34978.4296875 136.88072204589844 39623.98828125 137.0338592529297 39884.9453125 138.06634521484375 46490.10546875 141.35195922851562 38247.1953125 142.04344177246094 38975.66015625 150.0663299560547 46173.4609375 154.0432891845703 41352.79296875 156.07688903808594 9698265.0 163.0745849609375 47326.21875 166.0612030029297 126994.3046875 168.05911254882812 503323.78125 179.0928497314453 134229.828125 180.05905151367188 49380.4140625 191.06910705566406 66453.484375 192.07510375976562 36495.08203125 196.05404663085938 321889.96875 207.0877685546875 52849.8984375 208.2123260498047 49680.42578125 213.0807647705078 182615.21875 224.0491943359375 141820.703125 228.5233917236328 39356.5546875 241.07569885253906 503194.125 242.05946350097656 58562.5625 259.0862731933594 859572.0 273.98724365234375 38376.85546875 294.5687255859375 35981.83203125 337.2807312011719 38704.85546875 363.337158203125 118743.609375 368.49658203125 42301.9921875 388.9395446777344 36174.8046875 404.3628234863281 48564.23828125 407.1489562988281 40855.953125 425.08843994140625 42836.234375 432.3592834472656 168279.03125 457.3898620605469 43970.59765625 471.8216247558594 37330.85546875 482.7562255859375 39300.203125 501.3807067871094 51970.94140625 517.3583984375 44758.19140625 535.3681030273438 564115.375 535.412353515625 58859.9453125 550.1891479492188 38932.78515625 553.3786010742188 8408155.0 553.4513549804688 374979.0 554.3811645507812 98293.5625 574.0238037109375 41072.41015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX22 PEPMASS=544.414062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX22 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX22 SCANS=2498 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9702010000-0e01fffe17fe74cca5bc MS2_EXPLAINED_INTENSITY=0.8675 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.04444885253906 5261.396484375 60.49060821533203 5501.21142578125 66.74111938476562 3291.11572265625 67.05429077148438 8343.09765625 67.30726623535156 2946.455078125 69.0699462890625 9963.453125 70.06517791748047 8822.6826171875 71.0855941772461 5578.39453125 72.08084106445312 4091.33154296875 72.52357482910156 2859.43359375 75.43083953857422 3099.093017578125 79.04387664794922 3149.99853515625 79.93856048583984 2973.76904296875 81.06977081298828 3207.658203125 81.24516296386719 2992.1767578125 84.04441833496094 10822.021484375 84.08079528808594 573335.0625 89.05972290039062 10152.7978515625 91.6645736694336 2685.797607421875 94.35718536376953 2862.00341796875 94.74593353271484 3167.616943359375 97.0240478515625 3033.6943359375 101.10742950439453 10220.4345703125 105.06990814208984 41434.32421875 106.07320404052734 4780.662109375 110.07134246826172 11517.8974609375 110.22701263427734 2914.936767578125 110.90367126464844 3124.4638671875 111.09175872802734 6713.7509765625 112.0757827758789 8859.3427734375 120.99633026123047 2938.884521484375 122.5444107055664 3235.548095703125 124.07379913330078 2818.795166015625 129.1023712158203 420186.75 130.0863800048828 2798.0126953125 130.1057891845703 4599.02978515625 133.23573303222656 2890.810546875 133.37826538085938 3441.451171875 141.44171142578125 2998.09814453125 146.6676483154297 2950.17041015625 147.08084106445312 3274.917724609375 157.08033752441406 3448.868896484375 157.09136962890625 3336.498046875 159.2008514404297 3428.94482421875 197.7552032470703 2759.97021484375 201.3602294921875 3573.23779296875 203.1433563232422 2871.912353515625 209.32077026367188 3326.341552734375 227.38702392578125 2863.143798828125 228.47048950195312 2750.1279296875 256.2631530761719 5427.52734375 261.6644592285156 3056.486328125 266.26617431640625 2960.335693359375 287.89520263671875 3029.770751953125 306.185302734375 3885.02587890625 349.32147216796875 19566.173828125 367.2959289550781 7027.75439453125 367.33209228515625 162764.484375 385.2911682128906 3109.486328125 385.3428955078125 4703.21630859375 467.48162841796875 3023.382080078125 486.0813293457031 2962.642578125 488.3517150878906 23328.369140625 498.1982421875 3309.977294921875 522.0303344726562 2919.08349609375 540.4576416015625 3306.72412109375 544.38720703125 12725.5390625 544.4140014648438 88971.4609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX23 PEPMASS=544.414247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX23 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX23 SCANS=3648 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-0fk9-9703000000-6d32b2f27b1141822ca5 MS2_EXPLAINED_INTENSITY=0.9606 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06513977050781 54184.57421875 58.5987434387207 20663.369140625 58.9949836730957 32888.03125 60.5211067199707 9394.5888671875 60.602054595947266 15160.9970703125 61.010677337646484 632446.125 61.76072311401367 9881.4287109375 67.05426788330078 111078.6015625 68.04950714111328 11478.0400390625 68.08657836914062 10208.5146484375 69.06988525390625 43532.140625 70.06513214111328 35485.54296875 71.0855712890625 192549.640625 74.0236587524414 62462.234375 74.04359436035156 11920.7392578125 74.05999755859375 5757961.5 74.06281280517578 21151.537109375 74.07695770263672 14634.291015625 75.04407501220703 95221.1875 75.71764373779297 9957.0791015625 76.02155303955078 91524.359375 79.05421447753906 16772.31640625 81.06989288330078 119830.6015625 82.06503295898438 14438.470703125 83.08554077148438 37293.42578125 84.04438781738281 197063.234375 84.0807876586914 495269.28125 85.01056671142578 13108.8427734375 85.02838134765625 27264.552734375 85.08412170410156 91036.796875 85.10121154785156 73059.8515625 87.02630615234375 140793.984375 91.0542221069336 20644.2890625 94.06513214111328 53645.83203125 95.08555603027344 134451.734375 97.1011734008789 39450.8671875 98.06007385253906 24315.576171875 101.07095336914062 37949.390625 102.05498504638672 257139.828125 104.05289459228516 1265930.625 105.0006103515625 11790.9775390625 108.27617645263672 9043.830078125 108.37816619873047 10935.0810546875 109.10122680664062 47077.95703125 111.11693572998047 14371.1640625 112.07569885253906 33386.37890625 113.07103729248047 16937.38671875 115.84541320800781 10598.916015625 116.03418731689453 12032.69921875 118.86788177490234 10146.1279296875 121.8108139038086 9502.974609375 123.11693572998047 24929.1015625 125.86802673339844 9406.8955078125 129.1023406982422 135925.890625 130.0498046875 9401.6396484375 130.08628845214844 69119.2109375 130.10574340820312 35112.421875 131.08975219726562 23735.3671875 133.0318603515625 1015409.625 136.07565307617188 28809.548828125 139.08663940429688 45470.79296875 140.0707550048828 10328.4833984375 147.1128387451172 57996.59375 147.40142822265625 11097.3798828125 148.1162109375 18542.087890625 150.0503387451172 17254.443359375 150.0515594482422 15751.3955078125 150.05833435058594 3548574.25 150.06617736816406 14990.900390625 155.8263702392578 9998.0185546875 157.09706115722656 49286.63671875 158.7597198486328 11813.3525390625 176.07382202148438 13388.5087890625 185.09225463867188 29539.158203125 187.08999633789062 30264.48828125 190.0531463623047 48448.10546875 205.1005096435547 45199.94921875 205.58514404296875 9897.408203125 233.09535217285156 42725.49609375 251.10629272460938 154507.40625 261.28369140625 10911.5498046875 295.299560546875 12790.9404296875 300.7739562988281 10841.4287109375 320.03515625 10710.2109375 350.3416748046875 74131.4140625 352.3212890625 73027.4609375 368.352294921875 1602162.125 369.356201171875 16412.57421875 378.33660888671875 111196.890625 396.3472595214844 1399302.0 397.35101318359375 16806.6171875 424.3980712890625 13195.1171875 527.3875122070312 494060.15625 545.3936767578125 69951.3046875 545.4175415039062 315055.1875 553.3717651367188 12157.576171875 559.3313598632812 9931.48046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX24 PEPMASS=544.414429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Cys-Lys (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-26(24-37)28(34)32-25(29(35)36)21-19-20-23-30/h25-26,37H,2-24,30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=NUJXXRPQJLEUOW-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX24 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX24 SCANS=3306 ADDUCT=[M+H]+ EXACTMASS=543.40698 FORMULA=C29H57N3O4S SPLASH=splash10-003r-9600220000-bcd235714e1748b2b4c3 MS2_EXPLAINED_INTENSITY=0.8282 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.322750091552734 4596.66064453125 60.49066925048828 25347.7734375 61.12549591064453 4261.6796875 63.00651931762695 10622.0771484375 64.87267303466797 5085.01318359375 65.27213287353516 5002.15869140625 67.05426025390625 29374.04296875 67.60659790039062 4961.845703125 68.60894775390625 4600.6748046875 69.06993103027344 14983.5576171875 69.79934692382812 4828.5029296875 70.06515502929688 10734.8447265625 71.08555603027344 17617.681640625 73.75521850585938 5126.89892578125 74.29804992675781 4286.58056640625 74.41149139404297 5227.04150390625 74.95191192626953 5572.00390625 75.06829071044922 4341.2353515625 77.69268035888672 4309.3056640625 81.06986999511719 9493.576171875 84.06059265136719 4766.42626953125 84.0807876586914 1764247.25 84.08392333984375 7001.7763671875 85.06490325927734 9792.6396484375 85.07774353027344 6096.18408203125 85.08419036865234 13531.298828125 87.0552749633789 7301.4755859375 94.06509399414062 7246.67333984375 95.04930114746094 6196.3876953125 95.0855712890625 13991.345703125 95.3299789428711 4641.3173828125 101.10738372802734 28490.9375 105.06991577148438 10239.4609375 111.09178161621094 18615.26953125 111.67261505126953 5145.515625 112.07575225830078 21998.0390625 126.43617248535156 4606.27880859375 129.1023712158203 1267759.5 130.08644104003906 14663.8974609375 141.55734252929688 4355.40771484375 142.91934204101562 5070.8623046875 142.9676971435547 4632.35791015625 147.11297607421875 6517.9208984375 164.0825653076172 5231.49267578125 200.25344848632812 4769.8388671875 215.08518981933594 6190.580078125 233.09579467773438 6747.47216796875 250.12245178222656 34479.58984375 376.22064208984375 5628.08935546875 405.3840637207031 69004.65625 405.3984375 6065.87744140625 422.6096496582031 5450.07568359375 423.3757629394531 6774.9765625 423.394775390625 364421.4375 423.413818359375 10050.158203125 441.405029296875 17178.556640625 463.5293273925781 4489.95458984375 499.8710632324219 4884.732421875 522.5801391601562 5212.90283203125 526.4038696289062 28494.740234375 526.448486328125 39910.8046875 527.388916015625 11561.8974609375 544.4144897460938 524500.6875 544.4594116210938 19124.7890625 545.4183959960938 11143.0 554.891845703125 6247.91015625 560.9630126953125 4977.318359375 569.4031982421875 4537.60791015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX25 PEPMASS=571.395203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)31-24(20-22-27(34)35)29(38)32-25(30(39)40)21-23-28(36)37/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=UGFMXWDDHVJHEZ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX25 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX25 SCANS=3579 ADDUCT=[M+H]+ EXACTMASS=570.38802 FORMULA=C30H54N2O8 SPLASH=splash10-0ff0-9802120000-5900d17ed308b2ad7a69 MS2_EXPLAINED_INTENSITY=0.8195 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01066589355469 49129.16015625 63.49602127075195 50901.54296875 65.4126205444336 11511.25 67.0542984008789 81667.953125 68.04950714111328 16526.02734375 69.06990814208984 40662.90234375 70.06517028808594 330633.53125 71.04917907714844 14320.859375 71.06852722167969 43647.92578125 71.08555603027344 122632.984375 72.0444564819336 211097.015625 72.08085632324219 36359.5625 72.76661682128906 10579.7373046875 74.06008911132812 158195.28125 75.0634994506836 15456.708984375 75.88385009765625 12319.505859375 81.06990814208984 130849.3046875 83.08560180664062 50565.8125 83.32645416259766 11974.240234375 84.04118347167969 11565.3349609375 84.04167938232422 13531.2294921875 84.04442596435547 3060207.75 84.08081817626953 186458.59375 85.02842712402344 136329.265625 85.02992248535156 14005.4287109375 85.0477523803711 17202.3359375 85.08416748046875 45379.609375 85.10121154785156 77623.890625 95.08560180664062 130708.4140625 97.10131072998047 43770.53125 100.05059814453125 21133.11328125 101.07109832763672 12529.361328125 102.0550537109375 2214952.5 104.05292510986328 106171.1796875 109.10137939453125 56631.01953125 110.06019592285156 94496.765625 111.11709594726562 12152.9541015625 112.08710479736328 48493.67578125 113.0903091430664 17004.693359375 115.08665466308594 31074.298828125 116.07072448730469 80177.6484375 123.11700439453125 23974.2734375 127.08670806884766 47874.6640625 129.10244750976562 60903.1796875 130.05003356933594 333619.375 130.09764099121094 17141.80078125 130.10598754882812 17633.93359375 133.03195190429688 59115.1484375 135.31849670410156 11314.1669921875 144.06591796875 22476.056640625 147.07666015625 26433.296875 148.06056213378906 1028698.375 148.0644989013672 20263.59375 150.0584259033203 87217.484375 156.06564331054688 84296.3984375 158.09263610839844 34305.9375 167.08163452148438 17194.203125 175.09019470214844 12813.5380859375 175.1192626953125 62594.7890625 176.12257385253906 20610.513671875 181.9280548095703 12850.9853515625 191.52601623535156 12484.255859375 195.0766143798828 12130.537109375 198.79559326171875 14291.71875 204.06954956054688 16129.533203125 221.0955352783203 94293.546875 228.9532012939453 12795.013671875 241.08213806152344 19949.341796875 248.46575927734375 11357.8876953125 259.0925598144531 63021.578125 278.1781921386719 11098.0087890625 293.4309387207031 11808.9755859375 312.3267517089844 32862.5390625 317.78924560546875 11323.7744140625 322.9043273925781 14037.029296875 340.577880859375 12423.1396484375 366.33685302734375 1049573.5 396.3478698730469 132177.8125 424.34234619140625 624812.8125 424.399169921875 14699.9921875 467.38494873046875 43319.40234375 497.3774108886719 20358.66015625 515.3878784179688 380111.09375 536.252197265625 12112.5400390625 571.4627685546875 1162672.875 572.4215087890625 76794.125 594.1174926757812 12666.931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX26 PEPMASS=570.411255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H55N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35)32-24(21-23-28(36)37)29(38)33-25(30(39)40)20-22-26(31)34/h24-25H,2-23H2,1H3,(H2,31,34)(H,32,35)(H,33,38)(H,36,37)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=DCEFNHDVPKZEMJ-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX26 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX26 SCANS=3469 ADDUCT=[M+H]+ EXACTMASS=569.404 FORMULA=C30H55N3O7 SPLASH=splash10-00di-6500090000-6bb816ab9ffaa82c3d7a MS2_EXPLAINED_INTENSITY=0.5513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.578975677490234 61087.34765625 63.38450241088867 1281063.0 67.0542984008789 232467.265625 69.06983947753906 124115.1171875 70.06515502929688 7216086.0 71.04918670654297 351294.6875 71.08556365966797 424544.125 72.08080291748047 567982.25 74.06005859375 5913887.0 81.06990814208984 243670.078125 83.06028747558594 81095.3984375 83.08545684814453 89039.078125 84.0444107055664 2765583.0 84.08080291748047 1209608.125 85.07604217529297 111660.1875 85.10121154785156 312147.375 88.07572937011719 116559.3828125 89.28101348876953 68096.9296875 95.06044006347656 209740.609375 95.0855484008789 294264.5625 97.07604217529297 362136.9375 97.10115814208984 96367.3828125 98.06007385253906 184787.15625 98.07140350341797 121255.7421875 98.13516998291016 67273.328125 100.05068969726562 410702.875 101.07099914550781 214109.125 102.0550308227539 674157.25 105.36245727539062 74150.59375 109.10133361816406 168182.65625 112.08702087402344 1512460.25 113.0709228515625 324241.625 114.10272216796875 569695.5625 115.08670806884766 877146.125 116.07073974609375 2043772.5 126.06622314453125 222563.5625 129.06588745117188 73818.4453125 129.10235595703125 717001.375 130.04994201660156 1577211.25 130.0976104736328 735990.5 131.3330535888672 68556.3671875 133.09742736816406 70460.25 139.68702697753906 69247.0078125 144.07676696777344 246932.21875 147.07650756835938 1809584.5 147.113037109375 87434.1875 150.10264587402344 106548.671875 153.1020965576172 116684.4140625 155.59609985351562 70896.078125 157.10862731933594 99792.78125 158.09246826171875 1596735.75 171.61306762695312 88506.3046875 172.7886199951172 70294.3984375 173.09219360351562 112700.828125 175.11903381347656 2603690.75 178.0977783203125 78606.765625 198.08724975585938 80828.5 199.10797119140625 186231.1875 213.134765625 149221.234375 215.1142120361328 116150.1484375 224.1031494140625 209351.359375 241.12960815429688 101660.0625 258.15606689453125 136623.953125 258.3800048828125 86467.5859375 259.1404113769531 110203.6953125 276.16717529296875 82596.9765625 276.99603271484375 85104.609375 281.6783447265625 88366.96875 282.4402770996094 82350.9453125 312.3267822265625 117789.03125 332.73992919921875 65779.9296875 350.3411865234375 152083.390625 356.5733337402344 65521.54296875 378.33660888671875 124575.625 396.3472900390625 146464.53125 405.3836669921875 74354.1875 410.3627624511719 145447.46875 423.39422607421875 157087.109375 424.3420715332031 103666.2734375 469.41119384765625 199829.671875 508.42333984375 200388.546875 509.0943298339844 72050.1640625 527.3766479492188 73300.3125 552.4493408203125 325668.28125 570.4002685546875 191865.703125 570.4590454101562 29873420.0 571.4617309570312 384856.5 577.2489013671875 70441.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX27 PEPMASS=579.41156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX27 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX27 SCANS=3326 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-08i0-2900020000-48ef4365f00c58e62b56 MS2_EXPLAINED_INTENSITY=0.7946 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.2254638671875 101196.296875 63.98627853393555 97626.171875 64.37928009033203 647221.0625 68.04949188232422 134454.421875 71.08556365966797 282861.53125 71.0892562866211 102255.5703125 77.87200927734375 96595.6875 80.41699981689453 117402.75 81.04473876953125 196612.5625 82.05261993408203 233420.203125 83.0604019165039 2109091.5 84.04441833496094 4627342.5 85.10125732421875 164397.828125 85.64764404296875 114515.8046875 89.05980682373047 178344.953125 90.19149780273438 129486.765625 93.04479217529297 1846176.125 95.06044006347656 1648916.75 97.05992889404297 99794.9609375 98.56234741210938 111107.8359375 102.05504608154297 2402259.0 105.0699234008789 98617.0546875 106.44483947753906 102567.1328125 110.07137298583984 28987624.0 110.07598876953125 110508.1484375 111.06852722167969 234192.5625 111.07474517822266 1002445.9375 112.0871353149414 160014.609375 148.087158203125 152916.3125 156.07684326171875 22856584.0 171.65916442871094 94170.6640625 176.0818634033203 837384.6875 194.09234619140625 211156.390625 196.5503692626953 98404.9296875 197.5300750732422 101334.640625 201.63758850097656 94275.4453125 204.0768585205078 235942.71875 221.10330200195312 1162129.125 246.82456970214844 103829.625 248.1114044189453 111599.28125 249.09844970703125 800451.3125 267.10888671875 768175.0 284.1361389160156 107358.7109375 285.11956787109375 312547.46875 304.11614990234375 105675.640625 334.6930847167969 103457.3515625 346.8091125488281 102832.1015625 404.36407470703125 197881.703125 405.3669128417969 423513.34375 409.4847717285156 108703.4609375 432.3580017089844 499063.3125 433.36187744140625 943493.9375 442.7383728027344 113342.734375 443.5828552246094 112788.9765625 543.3911743164062 124226.0703125 561.400390625 876199.625 579.4113159179688 14595825.0 580.413330078125 141913.140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX28 PEPMASS=579.411682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)34-26(20-21-29(37)38)30(39)35-27(31(40)41)22-25-23-32-24-33-25/h23-24,26-27H,2-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=CKBPOMMHZXGNNJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX28 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX28 SCANS=3376 ADDUCT=[M+H]+ EXACTMASS=578.40434 FORMULA=C31H54N4O6 SPLASH=splash10-03di-2900220000-6bf72d7c3e583e13f9f0 MS2_EXPLAINED_INTENSITY=0.8301 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.90223693847656 78216.3984375 63.56229782104492 99859.0234375 63.82809066772461 77130.8828125 64.3792724609375 551075.5625 65.13573455810547 84051.921875 66.18287658691406 78369.453125 68.04947662353516 234151.4375 68.08607482910156 71972.6484375 69.00898742675781 72083.234375 71.50814056396484 73129.984375 81.04475402832031 393896.90625 82.05265808105469 222996.09375 83.06043243408203 4849334.0 83.06180572509766 54039.890625 84.04444885253906 758448.4375 85.02838897705078 75581.65625 87.57189178466797 84452.609375 90.66914367675781 72957.4453125 90.67898559570312 69976.1640625 91.63304138183594 78411.0546875 93.04479217529297 3847726.75 95.06046295166016 1693614.75 95.08546447753906 76848.9453125 102.05500030517578 464183.53125 109.30780792236328 78125.515625 110.07130432128906 41082412.0 110.07621002197266 93598.5625 110.07765197753906 106161.265625 110.10157775878906 86269.59375 111.05545043945312 195049.8125 111.07476043701172 200962.265625 115.0337142944336 81121.1640625 121.03974151611328 114988.1953125 139.7675323486328 80420.25 140.0320587158203 74470.890625 141.9784393310547 77362.0859375 145.46885681152344 81475.9140625 152.540771484375 81730.390625 156.07688903808594 4400213.0 156.08111572265625 170207.90625 165.94923400878906 80723.1875 176.08197021484375 497298.53125 194.09249877929688 300265.4375 194.29136657714844 78920.3359375 204.07664489746094 124404.875 221.10333251953125 387839.40625 227.3870391845703 89177.6484375 239.1140594482422 145352.53125 249.09849548339844 265409.6875 267.1088562011719 244593.859375 277.6401062011719 80700.0 285.1195068359375 637749.875 299.5511474609375 78093.5390625 303.4773864746094 77410.78125 335.644287109375 88269.3515625 378.7505187988281 89576.2109375 388.36871337890625 273912.53125 404.36383056640625 4491172.5 404.6959533691406 77599.28125 407.37322998046875 74414.828125 432.3587951660156 7378920.0 433.3620910644531 202687.25 450.36944580078125 299623.78125 507.7523498535156 75306.40625 561.40185546875 1193529.125 579.4118041992188 11962911.0 579.442626953125 136588.609375 580.4155883789062 132485.203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX29 PEPMASS=555.436829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Ile (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=VINNWEPYELJPSM-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX29 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX29 SCANS=4316 ADDUCT=[M+H]+ EXACTMASS=554.42949 FORMULA=C31H58N2O6 SPLASH=splash10-000i-9201000000-02416f34dfc15dfcb17a MS2_EXPLAINED_INTENSITY=0.9579 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.06997680664062 336326.40625 69.11714935302734 36106.09375 70.06519317626953 103515.3828125 73.23709869384766 36267.3125 78.94025421142578 39303.0234375 83.0604476928711 100160.859375 84.04280090332031 46652.52734375 84.04444885253906 1828754.5 84.08088684082031 191151.421875 85.02849578857422 42996.2578125 85.04784393310547 61407.875 86.09647369384766 12871930.0 86.09990692138672 73593.234375 87.09990692138672 59080.62109375 95.08554077148438 62522.6484375 96.4189682006836 36335.51171875 101.07103729248047 39384.0859375 101.67884826660156 37895.171875 102.05508422851562 601404.6875 117.83210754394531 42761.8828125 129.1023406982422 116982.515625 130.050048828125 894503.3125 147.0764617919922 128640.7265625 148.06057739257812 2939149.5 156.57000732421875 36819.9921875 166.52407836914062 36450.1953125 208.83602905273438 39206.8125 216.98558044433594 41883.46484375 261.1447448730469 121729.53125 312.3263244628906 115844.671875 313.3299560546875 132468.90625 327.9261169433594 41140.6484375 378.5060729980469 45027.56640625 380.37554931640625 30455.30859375 380.3890075683594 1617880.125 405.5458984375 37101.09765625 408.3838195800781 1287610.875 421.2240295410156 36012.01953125 423.3587646484375 53768.70703125 424.361572265625 70925.9921875 433.46484375 38724.71484375 465.36712646484375 38628.04296875 474.9498596191406 38723.38671875 477.9814758300781 38079.75 496.6992492675781 38571.66015625 555.4918212890625 45631.4765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2A PEPMASS=570.447571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(35)33-26(23-24-29(36)37)30(38)34-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=XMTBVJDFTFWIOY-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2A SCANS=3246 ADDUCT=[M+H]+ EXACTMASS=569.44039 FORMULA=C31H59N3O6 SPLASH=splash10-00ai-9800330000-7c5a320c392ab1f0ab20 MS2_EXPLAINED_INTENSITY=0.8298 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.345558166503906 86691.0703125 60.90494918823242 94076.8984375 61.75916290283203 112333.1171875 63.33488845825195 122285.0703125 63.383262634277344 611567.75 67.05428314208984 591779.0 69.06993865966797 261221.296875 70.065185546875 404853.21875 71.08563995361328 137445.765625 76.9750747680664 115865.375 78.80464172363281 102039.6640625 79.22388458251953 84515.296875 80.91422271728516 102718.0625 84.04438781738281 876338.3125 84.07747650146484 98530.140625 84.0779800415039 114563.5859375 84.0807876586914 34209120.0 84.08377075195312 116359.3828125 84.08412170410156 96813.453125 85.02842712402344 141780.109375 85.0647964477539 113604.6640625 85.08413696289062 102155.296875 95.0855941772461 192676.15625 95.46334075927734 96810.796875 100.68453216552734 98079.9921875 101.10738372802734 767090.1875 102.05509948730469 608535.8125 111.09180450439453 552247.4375 112.07585906982422 704151.625 117.20165252685547 96427.0390625 129.09613037109375 128078.8046875 129.0970001220703 155385.328125 129.10235595703125 30467976.0 130.0501251220703 281746.78125 130.08645629882812 475307.40625 134.13702392578125 92246.4453125 138.0334930419922 107977.59375 144.28952026367188 110943.8671875 147.07652282714844 195171.0625 147.1127471923828 557128.0 148.06053161621094 377222.59375 149.65797424316406 107629.8203125 154.0436553955078 99179.46875 157.56141662597656 97544.578125 162.53988647460938 92828.40625 240.1345977783203 249734.09375 240.56219482421875 92821.0546875 259.12872314453125 206214.859375 275.3302001953125 95066.8359375 276.155517578125 637011.625 283.1046447753906 108315.1171875 294.3156433105469 105202.203125 295.0887145996094 101838.7421875 345.3555603027344 93457.859375 347.9523010253906 106367.5625 353.47454833984375 112125.703125 368.2318115234375 95063.859375 405.3677062988281 146638.984375 405.38397216796875 1530750.0 423.3947448730469 11515864.0 424.3988952636719 175248.8125 441.4051513671875 356208.875 445.03875732421875 113401.59375 471.4219665527344 117647.2734375 486.6057434082031 109923.0390625 534.4277954101562 129189.9453125 552.4380493164062 893697.0625 553.4216918945312 181387.53125 570.4474487304688 14298949.0 571.450927734375 147180.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2B PEPMASS=573.393066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2B SCANS=3373 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0ue9-7900100000-73475b137dfb17798319 MS2_EXPLAINED_INTENSITY=0.9712 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010704040527344 715923.125 64.90455627441406 8909.984375 67.05426025390625 110988.3515625 69.0699234008789 36403.0546875 70.06521606445312 50555.50390625 71.0492172241211 14431.8994140625 71.06851196289062 20015.2421875 71.08560943603516 108635.7890625 74.02369689941406 64238.1015625 74.06010437011719 91085.1328125 76.79026794433594 9280.94140625 79.05430603027344 15843.2802734375 81.06996154785156 99388.5390625 81.73234558105469 8931.4423828125 83.06040954589844 41248.1328125 83.08563995361328 44376.37890625 84.02467346191406 13359.6484375 84.03704071044922 15325.3505859375 84.03895568847656 20579.3359375 84.0408935546875 79738.3046875 84.04296112060547 224347.46875 84.04426574707031 11876240.0 84.04765319824219 40957.7265625 84.04852294921875 43154.328125 84.05049896240234 22882.498046875 84.06450653076172 16195.927734375 84.07389068603516 8419.845703125 84.08087921142578 76378.6953125 85.02848815917969 472707.53125 85.04777526855469 70603.0859375 85.08416748046875 26730.92578125 85.10128021240234 73403.7109375 87.02478790283203 15782.935546875 87.02635955810547 182221.3125 91.63027954101562 8434.169921875 94.0651626586914 42149.55078125 94.6633529663086 9216.5283203125 95.08562469482422 129287.1953125 97.10123443603516 31388.20703125 101.07093811035156 10535.1591796875 102.02855682373047 11621.521484375 102.04527282714844 12460.7216796875 102.05030059814453 38712.27734375 102.05484771728516 9259611.0 102.05940246582031 29093.326171875 102.0605239868164 31285.638671875 102.06307983398438 16755.916015625 102.08200073242188 18846.326171875 103.05836486816406 28215.423828125 104.052978515625 1600022.25 105.0004653930664 14617.9951171875 105.03701782226562 22141.607421875 105.05609893798828 15638.4765625 105.06993103027344 20680.021484375 107.48723602294922 9742.736328125 109.10134887695312 31887.64453125 111.11703491210938 8793.666015625 112.0869369506836 15620.9716796875 122.06017303466797 41366.53515625 123.11695098876953 19886.349609375 129.10247802734375 49816.5859375 130.04998779296875 110334.6953125 131.03396606445312 18928.15625 133.03195190429688 1492725.5 138.86154174804688 8128.92578125 139.08670043945312 10435.8046875 150.0584259033203 3811274.0 150.06504821777344 15349.7880859375 150.06614685058594 12285.794921875 151.06182861328125 20665.41015625 165.01747131347656 9782.396484375 167.0816650390625 284401.09375 185.092041015625 28503.416015625 202.1915283203125 9699.8857421875 213.087158203125 151014.1875 215.08506774902344 20448.123046875 233.0957794189453 35228.9765625 243.0800018310547 21707.87890625 261.0906677246094 211308.21875 279.1014099121094 23034.26171875 295.2991943359375 13556.9326171875 312.3266296386719 33687.37890625 313.32977294921875 40921.8828125 325.03582763671875 8415.80859375 396.3475646972656 605283.6875 418.2791748046875 10285.4912109375 424.3424377441406 3032962.25 424.3929443359375 10552.19140625 425.34552001953125 61575.81640625 447.3597412109375 9406.9287109375 450.3660888671875 9126.8486328125 507.6037292480469 9438.6826171875 573.4243774414062 67971.5703125 573.4693603515625 86622.3046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2C PEPMASS=573.393311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H56N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=APFBPOLZYUICJY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2C SCANS=1733 ADDUCT=[M+H]+ EXACTMASS=572.38591 FORMULA=C30H56N2O6S SPLASH=splash10-0ue9-7903000000-77e4efea81095b8db4d5 MS2_EXPLAINED_INTENSITY=0.9362 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01069641113281 25661.798828125 62.317047119140625 2669.87255859375 63.57921600341797 3276.334716796875 67.05429077148438 7930.048828125 67.0577163696289 3185.635498046875 71.08397674560547 3047.2099609375 71.08557891845703 3972.59912109375 80.20738220214844 2770.55859375 81.06999206542969 3666.935791015625 82.53992462158203 2917.04638671875 83.06038665771484 4311.83349609375 84.04277038574219 2138.029052734375 84.04441833496094 381903.59375 84.08084106445312 7662.9130859375 84.56401062011719 3150.36279296875 85.02847290039062 13658.3427734375 85.04779052734375 4260.8017578125 85.46355438232422 2781.43408203125 89.05974578857422 6559.6845703125 91.08103942871094 2763.031005859375 93.65255737304688 3284.2080078125 95.08560180664062 5971.73828125 96.81332397460938 3713.103271484375 102.0550308227539 251166.125 104.0529556274414 54861.140625 105.0699462890625 46584.93359375 106.07334899902344 3855.237060546875 116.41545867919922 2984.1318359375 116.744873046875 3626.5087890625 130.04977416992188 3780.391357421875 131.09193420410156 2799.298583984375 133.03192138671875 46111.5703125 133.0861053466797 6200.32763671875 136.2207794189453 2806.68359375 150.05841064453125 136278.609375 151.53680419921875 2973.2744140625 153.0133514404297 2862.16748046875 164.073974609375 6752.09619140625 166.37193298339844 2879.4462890625 166.9103546142578 2923.160400390625 167.08154296875 8624.7861328125 172.60531616210938 3113.91357421875 180.2257080078125 3041.135009765625 213.08714294433594 6676.26123046875 218.73658752441406 3048.5673828125 227.38705444335938 3254.80517578125 261.0906066894531 8049.408203125 266.88525390625 3002.12890625 311.17083740234375 3166.759521484375 340.2850036621094 22776.431640625 368.2796325683594 183124.84375 368.2947692871094 3123.444091796875 369.28338623046875 4147.37890625 405.4105224609375 3145.846435546875 469.3273620605469 10764.8740234375 534.4109497070312 3078.016357421875 573.3037719726562 7286.74072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2D PEPMASS=589.421021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(37)35-29(25-26-32(38)39)33(40)36-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=FNIOVYGEWIITCE-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2D SCANS=4236 ADDUCT=[M+H]+ EXACTMASS=588.41384 FORMULA=C34H56N2O6 SPLASH=splash10-00di-1900000000-a6ba8cdeac54b13df53a MS2_EXPLAINED_INTENSITY=0.9725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.32506561279297 37160.796875 65.48433685302734 36222.99609375 66.66582489013672 39180.33984375 67.05426025390625 58718.55078125 67.22479248046875 35862.37890625 71.0855941772461 57244.828125 73.73860168457031 39768.75390625 77.03585052490234 35123.734375 77.0386962890625 51392.10546875 77.9205093383789 38375.04296875 79.05350494384766 37537.90625 79.21607208251953 38790.25390625 81.06986999511719 93004.53125 84.0444107055664 3294687.5 84.08079528808594 114776.890625 85.02835845947266 87004.6875 88.42756652832031 41258.140625 91.05424499511719 155829.921875 91.275146484375 35773.375 93.06986236572266 417380.4375 93.9663314819336 38416.15234375 95.08561706542969 70699.3984375 102.05501556396484 1957009.75 103.05431365966797 1357185.375 110.29108428955078 37216.69140625 120.08079528808594 22179058.0 120.08645629882812 62984.24609375 120.0880355834961 56583.36328125 121.06483459472656 46437.01171875 121.08419799804688 120573.9609375 125.8260498046875 35284.08984375 129.1024932861328 67180.1796875 130.04998779296875 755248.75 131.04928588867188 62215.28125 136.07583618164062 246878.90625 147.07632446289062 89004.7421875 148.06051635742188 2596046.75 166.08633422851562 411357.09375 249.0002899169922 36502.85546875 250.81935119628906 39102.50390625 275.3302307128906 42505.23828125 295.12957763671875 124015.4453125 361.5787048339844 39280.953125 396.346435546875 90837.3046875 414.3733215332031 1092039.375 416.2348327636719 40032.34375 424.34246826171875 542864.875 442.36810302734375 746700.8125 521.5044555664062 40769.00390625 579.7039794921875 52508.9453125 589.4774780273438 64275.11328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2E PEPMASS=539.405396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=ITKBVWRHOPGIAB-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2E SCANS=3987 ADDUCT=[M+H]+ EXACTMASS=538.39819 FORMULA=C30H54N2O6 SPLASH=splash10-00di-9002000000-bc98fa608e05cd2ccfe7 MS2_EXPLAINED_INTENSITY=0.945 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.04952239990234 99731.9296875 70.06243133544922 52135.4921875 70.06279754638672 73802.9609375 70.06513214111328 18474962.0 70.0676040649414 69865.234375 70.06786346435547 78806.1875 70.31309509277344 45794.4296875 70.53833770751953 42518.68359375 71.06851959228516 110054.34375 71.0855484008789 77728.2578125 73.1103286743164 52742.578125 75.54389190673828 43671.80859375 76.58170318603516 51953.64453125 81.06993103027344 52396.5703125 81.533935546875 45721.06640625 83.62821197509766 44701.015625 84.04451751708984 61817.94140625 85.89292907714844 45362.0234375 99.43083190917969 47910.99609375 101.61892700195312 51821.40234375 106.8094253540039 46238.49609375 110.87577056884766 52782.2265625 121.00499725341797 50877.1484375 129.10289001464844 41423.11328125 141.55235290527344 41643.734375 162.08932495117188 43127.359375 204.63232421875 44058.640625 214.71446228027344 44870.02734375 227.10263061523438 75641.5078125 245.11337280273438 413622.53125 280.43548583984375 43934.19921875 288.0948791503906 39385.58203125 346.41845703125 49843.01171875 364.3575439453125 2438377.5 392.3525390625 2118082.75 393.35662841796875 109098.9375 539.4059448242188 169327.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2F PEPMASS=543.400269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)30-24(21-22-26(34)35)28(36)31-27(23(2)32)29(37)38/h23-24,27,32H,3-22H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XMVVGDOFKJCIHJ-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2F SCANS=3797 ADDUCT=[M+H]+ EXACTMASS=542.3931 FORMULA=C29H54N2O7 SPLASH=splash10-00ea-9602010000-5df8f5866f784748fefd MS2_EXPLAINED_INTENSITY=0.9482 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065147399902344 71857.25 58.3768196105957 19010.767578125 64.03826904296875 14304.21875 64.90055847167969 13420.37109375 65.41948699951172 14065.697265625 67.05429077148438 72023.0546875 67.46764373779297 15900.2353515625 69.06995391845703 58549.5 70.06526184082031 17269.685546875 70.28406524658203 13541.890625 71.0855941772461 95745.2109375 74.06007385253906 3449483.5 74.0628890991211 16381.0927734375 75.0440902709961 35285.734375 75.66720581054688 14826.2392578125 75.72400665283203 14618.595703125 81.06996154785156 65839.6015625 82.06519317626953 15414.4794921875 83.08558654785156 30254.150390625 84.04442596435547 2030983.0 84.08081817626953 169488.234375 85.02848815917969 36777.3515625 85.08413696289062 16465.609375 85.10123443603516 69872.75 87.05538940429688 28254.404296875 88.0394515991211 33958.69921875 89.05973815917969 24494.77734375 91.82275390625 15757.44140625 93.93974304199219 15505.65234375 95.08558654785156 114728.796875 95.82777404785156 14292.15625 96.18262481689453 14509.34765625 96.34436798095703 15351.1669921875 97.1011734008789 25941.716796875 101.07109069824219 26938.955078125 102.0550537109375 1198833.875 103.81101989746094 16093.4326171875 105.06991577148438 82733.4140625 109.101318359375 26069.4609375 116.07093811035156 17896.736328125 120.06571960449219 141683.890625 129.10247802734375 59265.15234375 129.77183532714844 17755.3359375 130.0500030517578 658393.75 130.08636474609375 25829.86328125 130.10589599609375 14836.8779296875 131.0338592529297 16951.3984375 133.06100463867188 27364.220703125 139.66709899902344 13712.5966796875 140.07064819335938 40569.71875 147.07659912109375 78098.1640625 147.11285400390625 20951.875 148.06053161621094 2156757.25 148.0646514892578 34000.94921875 167.08155822753906 23814.568359375 168.06565856933594 18794.62109375 170.0449676513672 44185.6015625 203.1025390625 18501.3984375 211.5629119873047 19855.80859375 213.08729553222656 99039.703125 227.15078735351562 15924.2734375 231.09776306152344 73188.234375 233.08729553222656 17325.0625 249.10842895507812 78803.5234375 251.7734832763672 14801.056640625 315.0895690917969 13935.8173828125 327.0005187988281 17926.853515625 338.7165832519531 14759.4384765625 347.2438659667969 13936.9384765625 349.78851318359375 15909.392578125 350.3420715332031 42346.9140625 352.32159423828125 53221.078125 368.3523864746094 734272.8125 369.35638427734375 40083.44140625 378.33660888671875 94205.53125 389.76922607421875 13481.4052734375 393.4935607910156 13628.2177734375 396.3474426269531 724287.5625 405.26904296875 13859.9365234375 424.3423767089844 238551.140625 424.359619140625 21187.46875 469.0075988769531 13754.4443359375 507.3797607421875 36037.0703125 525.3899536132812 474456.3125 525.4146118164062 20689.693359375 525.445068359375 126449.78125 543.3851928710938 47056.0625 543.455810546875 88035.984375 568.78857421875 19941.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2G PEPMASS=628.43162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(40)38-31(24-25-34(41)42)35(43)39-32(36(44)45)26-28-27-37-30-22-20-19-21-29(28)30/h19-22,27,31-32,37H,2-18,23-26H2,1H3,(H,38,40)(H,39,43)(H,41,42)(H,44,45)/t31-,32-/m0/s1 INCHIAUX=VPKASKYZNFLGMG-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2G SCANS=4039 ADDUCT=[M+H]+ EXACTMASS=627.42474 FORMULA=C36H57N3O6 SPLASH=splash10-0a7i-1900202000-415d5851d69856be5eb1 MS2_EXPLAINED_INTENSITY=0.8409 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 24792.25390625 68.98759460449219 5897.134765625 69.06991577148438 12069.1669921875 69.83163452148438 48826.84765625 70.06517028808594 436208.375 71.04917907714844 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PEPMASS=605.415845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2H SCANS=3738 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-0f89-5900100000-ad6aebcb1ed396ee95ae MS2_EXPLAINED_INTENSITY=0.9839 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.35806274414062 13938.6455078125 65.98280334472656 13676.8935546875 67.05431365966797 18915.6796875 67.35364532470703 13395.169921875 69.06998443603516 18000.333984375 71.0855712890625 47239.3515625 81.0699462890625 22121.47265625 84.04442596435547 3234272.5 84.08091735839844 23626.9921875 85.0284423828125 97928.421875 91.05429077148438 386853.5625 95.0491943359375 67900.734375 95.0855941772461 33463.671875 98.36148834228516 14736.552734375 102.00685119628906 15158.765625 102.0550537109375 2598046.25 107.04924011230469 24454.724609375 115.71849822998047 17044.65625 119.04928588867188 400226.5625 122.31533813476562 15228.98828125 123.0442123413086 401656.625 123.82057189941406 14757.74609375 136.07102966308594 21859.06640625 136.07582092285156 1478189.5 136.07936096191406 21494.419921875 147.04421997070312 125873.03125 148.06068420410156 43787.953125 165.0547332763672 418437.9375 171.07675170898438 58216.45703125 182.08132934570312 942702.8125 202.08645629882812 24908.802734375 205.7650909423828 14434.91015625 241.3446502685547 16158.6669921875 252.01834106445312 15782.6875 287.9817810058594 15131.0458984375 293.11383056640625 66187.5 376.8396911621094 17030.34765625 396.3475036621094 174374.84375 416.20184326171875 15489.6826171875 424.3424377441406 968181.625 430.3698425292969 19997.314453125 458.3630065917969 19467.22265625 465.3697509765625 49583.87109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2I PEPMASS=605.416077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)35-29(24-25-32(39)40)33(41)36-30(34(42)43)26-27-20-22-28(37)23-21-27/h20-23,29-30,37H,2-19,24-26H2,1H3,(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=ZNJKDFHUTVYOLW-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2I SCANS=3634 ADDUCT=[M+H]+ EXACTMASS=604.40875 FORMULA=C34H56N2O7 SPLASH=splash10-000i-2900000000-dca983a879561d70afff MS2_EXPLAINED_INTENSITY=0.9662 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.68119812011719 15935.4794921875 67.05432891845703 31229.330078125 71.0855484008789 22588.25390625 71.55184173583984 14677.31640625 74.06010437011719 130736.3125 74.19052124023438 12574.3603515625 75.06349182128906 17541.53125 75.5074462890625 13716.8173828125 76.06436920166016 21039.20703125 80.9374008178711 15618.181640625 81.06990051269531 41648.09375 84.04280090332031 25086.470703125 84.04444122314453 877068.5625 84.08086395263672 20080.658203125 85.0284423828125 34660.69140625 85.10120391845703 16070.3271484375 86.34092712402344 13658.134765625 89.810546875 12274.072265625 90.8905258178711 14066.9912109375 91.05429077148438 2588200.5 95.08552551269531 39676.91796875 102.05508422851562 213241.859375 105.69367980957031 13857.6513671875 107.04928588867188 74739.28125 108.08094024658203 19933.98046875 109.06492614746094 70339.328125 110.48207092285156 13178.0419921875 110.62557983398438 15294.1591796875 118.06531524658203 133360.078125 119.04930877685547 1532672.25 125.13663482666016 15310.9345703125 130.04722595214844 23696.103515625 130.050048828125 322550.34375 130.28709411621094 14650.6123046875 130.7573699951172 14461.091796875 136.06712341308594 18508.18359375 136.07574462890625 9169787.0 136.08168029785156 37585.13671875 136.0823211669922 45076.8515625 136.08433532714844 20344.857421875 137.07925415039062 18823.72265625 141.99307250976562 14330.7783203125 147.0442352294922 25468.666015625 147.07652282714844 25165.984375 148.06057739257812 1312904.75 150.0583953857422 22647.57421875 152.05406188964844 53089.0859375 153.2478790283203 14649.3330078125 154.46043395996094 13953.7890625 161.25450134277344 13556.9951171875 195.39027404785156 14864.7353515625 196.09259033203125 16489.1796875 197.78125 15808.7021484375 201.24868774414062 15046.701171875 202.5596160888672 13693.78515625 253.43418884277344 14998.7001953125 265.1181335449219 19701.67578125 311.1242370605469 79036.28125 313.32891845703125 18133.802734375 397.3500061035156 26304.818359375 398.35308837890625 19425.646484375 399.77618408203125 16055.736328125 430.3683166503906 954864.875 454.7331237792969 16243.396484375 458.3630065917969 403322.9375 463.04132080078125 17569.693359375 529.929443359375 16379.015625 562.5404052734375 15144.091796875 620.6275024414062 14030.1064453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2J PEPMASS=551.416572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Gln (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C30H56N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(37)33-24(20-22-26(31)35)29(38)34-25(30(39)40)21-23-27(32)36/h24-25H,2-23H2,1H3,(H2,31,35)(H2,32,36)(H,33,37)(H,34,38)(H,39,40)/t24-,25-/m0/s1 INCHIAUX=GMOBVOLRKHVZGK-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2J SCANS=3581 ADDUCT=[M-H2O+H]+ EXACTMASS=568.41999 FORMULA=C30H56N4O6 SPLASH=splash10-08fr-2900020000-972cef4aa73edb42bda4 MS2_EXPLAINED_INTENSITY=0.8419 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.26748275756836 297097.6875 59.301475524902344 143635.75 60.04180145263672 142226.34375 61.26872634887695 908239.625 68.04959106445312 448179.4375 69.04464721679688 148078.515625 69.0699691772461 198605.734375 71.0855484008789 272100.75 74.06008911132812 7174207.5 81.0447998046875 355273.03125 81.06989288330078 210238.8125 82.0526351928711 412946.40625 83.06044006347656 4067089.75 84.0444107055664 195108.953125 85.10135650634766 172641.359375 90.42679595947266 142067.078125 93.04481506347656 2860384.0 95.06047821044922 4875023.0 95.08557891845703 311419.875 108.05577087402344 308636.0 110.06652069091797 183435.65625 110.07140350341797 49305044.0 111.05543518066406 388150.1875 112.08708190917969 293079.875 122.0713882446289 1121965.875 133.0762176513672 216992.515625 136.0507049560547 363570.75 138.0663604736328 356903.34375 138.1029052734375 315126.40625 148.0871124267578 365084.75 150.06640625 270465.25 156.07688903808594 33497646.0 163.16429138183594 160019.03125 167.0928955078125 609004.125 176.0820770263672 309414.3125 178.06150817871094 196706.125 193.1085205078125 602568.1875 195.0877685546875 818399.75 196.0719757080078 899633.6875 197.66343688964844 148586.90625 204.07730102539062 156442.359375 211.11927795410156 214147.03125 213.7003173828125 167264.78125 221.1033935546875 312017.46875 239.114013671875 1397771.75 257.124755859375 1084676.5 292.2155456542969 162119.546875 302.10791015625 172757.296875 351.3377380371094 722391.125 375.9576110839844 177625.796875 377.3528137207031 426472.21875 391.0912780761719 179855.03125 396.3484191894531 399809.65625 432.35882568359375 450948.15625 445.3912048339844 307323.40625 461.30267333984375 181075.75 466.4664611816406 161889.96875 489.3804016113281 1448360.625 515.3963623046875 283789.5625 515.9307861328125 163717.0625 533.4065551757812 4371948.5 535.50732421875 174286.765625 551.4171142578125 20352672.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2K PEPMASS=578.42754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2K SCANS=3176 ADDUCT=[M+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-08fr-2900020000-a3e6b0c094a7d18c5d89 MS2_EXPLAINED_INTENSITY=0.8542 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.2699203491211 510727.40625 67.0542984008789 105897.71875 68.04955291748047 186980.15625 69.06993103027344 155492.109375 71.0855712890625 164083.578125 71.93656921386719 81999.1875 80.29671478271484 91558.65625 81.04483795166016 272424.3125 81.06993103027344 155326.3125 82.05268859863281 163761.765625 83.06040954589844 4699379.0 83.06201934814453 153749.625 84.04442596435547 7697688.5 84.04615020751953 184640.296875 84.08078002929688 230700.671875 85.02855682373047 211964.75 88.07572174072266 86639.84375 93.04479217529297 1328743.125 94.35116577148438 100246.1640625 95.0604019165039 1464365.875 95.08556365966797 170638.1875 101.07099151611328 1083107.5 102.02564239501953 95526.7265625 102.05509185791016 191236.140625 102.09146881103516 145694.171875 106.62506866455078 84834.8671875 110.0663833618164 97602.8984375 110.07138061523438 26362422.0 111.05537414550781 157982.421875 122.0714111328125 101550.9453125 125.18123626708984 83531.171875 126.85668182373047 92339.9453125 129.06613159179688 331056.03125 129.1023406982422 95080.2734375 130.05001831054688 847625.25 131.53758239746094 96566.59375 135.02882385253906 99935.34375 142.90911865234375 86637.9296875 144.78268432617188 89991.015625 148.0869903564453 97974.515625 156.07684326171875 23475314.0 166.3152313232422 83165.234375 170.09266662597656 446950.59375 175.09811401367188 90419.671875 176.08197021484375 1155466.75 190.06094360351562 174989.015625 204.076904296875 182046.765625 220.1194610595703 445268.875 221.1034393310547 1019905.8125 222.59381103515625 118684.9140625 231.08816528320312 120459.1171875 248.11439514160156 288929.40625 249.09832763671875 906705.0 250.0821990966797 131073.15625 266.1248474121094 296124.34375 267.1089782714844 720659.6875 312.326416015625 2808420.5 321.3666076660156 92873.2421875 350.34210205078125 162376.71875 351.3371276855469 104175.7109375 357.7523193359375 84326.0546875 366.8577575683594 95409.3515625 367.8994140625 86596.53125 374.5411682128906 84877.484375 378.3373107910156 166768.484375 407.0617370605469 97807.859375 423.3582458496094 961819.8125 548.1599731445312 113464.6484375 560.4164428710938 745908.0625 561.4008178710938 593104.0 578.4279174804688 10668164.0 578.4625244140625 535465.8125 579.4321899414062 129662.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2L PEPMASS=560.41692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2L SCANS=2321 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03di-6400090000-1ab57b207d02a3d51ccb MS2_EXPLAINED_INTENSITY=0.5506 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05570983886719 63182.69140625 62.26875305175781 125371.71875 65.04747772216797 5592.42919921875 67.05429077148438 31012.1953125 68.04955291748047 17686.611328125 68.71880340576172 6111.6181640625 69.06990051269531 14717.83203125 70.06266784667969 6236.9833984375 70.06307983398438 11614.958984375 70.06517791748047 1159932.875 70.06726837158203 13946.1376953125 71.04920196533203 89594.9140625 71.08555603027344 41531.7109375 71.39755249023438 6760.521484375 72.08082580566406 102553.6484375 74.02368927001953 7485.5615234375 79.01581573486328 5426.23291015625 81.0699234008789 27705.595703125 81.32046508789062 6338.42822265625 83.08553314208984 15839.212890625 85.07615661621094 36072.140625 85.10118103027344 20053.85546875 86.70922088623047 5703.13330078125 86.95641326904297 6623.89306640625 87.07906341552734 9407.67578125 88.0757064819336 29111.2109375 91.0543441772461 36743.73046875 93.07010650634766 6971.9287109375 95.06047821044922 137563.90625 95.08560943603516 48259.0078125 97.07614135742188 86577.7265625 98.06014251708984 32976.63671875 103.0544204711914 23750.6484375 103.08030700683594 5993.25 103.76326751708984 5551.46044921875 109.10126495361328 18318.798828125 111.11688995361328 6795.8115234375 112.08708953857422 415856.8125 113.07107543945312 43248.8515625 114.10269927978516 51403.41015625 115.08677673339844 152053.8125 116.07080078125 91099.3359375 118.06515502929688 9001.373046875 120.08096313476562 261084.1875 120.0832290649414 4260.9677734375 130.09765625 77396.3671875 131.04928588867188 13808.7568359375 133.99313354492188 5391.107421875 140.08200073242188 11790.0185546875 141.06581115722656 10807.6201171875 146.06027221679688 7267.298828125 147.9377899169922 5545.578125 158.0886688232422 10185.5322265625 158.09259033203125 135401.515625 164.9962921142578 5832.21142578125 166.08636474609375 35552.6484375 170.0968475341797 7915.6162109375 172.11216735839844 8785.91796875 175.1190948486328 87134.6328125 200.10719299316406 14146.58984375 217.1339569091797 9628.51171875 228.17141723632812 5935.41015625 242.12908935546875 10352.5263671875 246.11236572265625 8078.8544921875 256.2637939453125 94664.6875 259.15570068359375 6938.890625 262.155029296875 8834.71484375 263.13946533203125 15295.6630859375 288.1348571777344 6984.4765625 289.44781494140625 5997.29541015625 292.2999267578125 5856.76025390625 304.3824768066406 5602.12255859375 305.1612854003906 28717.857421875 310.3105163574219 12324.7119140625 318.387451171875 6334.18603515625 323.2177734375 6572.0234375 334.3211669921875 6747.3984375 350.31683349609375 17702.685546875 353.31658935546875 22446.77734375 354.3001403808594 45282.4921875 378.31219482421875 38978.921875 379.60406494140625 5534.57763671875 395.3382263183594 108955.59375 396.322021484375 9620.3359375 413.3489990234375 282660.4375 475.46246337890625 6465.978515625 487.07965087890625 6313.3115234375 493.7684631347656 5431.34033203125 506.1856994628906 5883.6494140625 543.3915405273438 8118.14208984375 560.361083984375 14955.787109375 560.4174194335938 3176462.0 560.4756469726562 19616.884765625 561.4204711914062 17328.33984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2M PEPMASS=560.416724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-His (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H55N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)35-26(20-21-28(32)37)30(39)36-27(31(40)41)22-25-23-33-24-34-25/h23-24,26-27H,2-22H2,1H3,(H2,32,37)(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t26-,27-/m0/s1 INCHIAUX=IJNYACHVJPPLIS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2M SCANS=2371 ADDUCT=[M-H2O+H]+ EXACTMASS=577.42032 FORMULA=C31H55N5O5 SPLASH=splash10-03k9-4800090000-244693365c72eeb6701c MS2_EXPLAINED_INTENSITY=0.5616 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05567169189453 59401.82421875 60.98792266845703 3306.2392578125 62.26874923706055 65827.65625 63.85208511352539 3138.665283203125 64.72578430175781 2922.237548828125 67.05428314208984 14266.791015625 67.45293426513672 3146.585693359375 68.04960632324219 6024.625 68.74993133544922 3022.461669921875 69.06993865966797 5886.419921875 70.0651626586914 420576.0 70.06673431396484 5320.09033203125 70.89056396484375 3416.1513671875 71.04920959472656 21099.25390625 71.08555603027344 19232.19140625 72.08081817626953 39040.21875 72.2943344116211 3736.9580078125 81.0699234008789 11361.3271484375 83.08558654785156 5241.05224609375 84.27898406982422 3295.128662109375 85.07604217529297 7220.31591796875 85.1012191772461 7315.6240234375 88.07577514648438 4259.95947265625 91.05278015136719 3290.798095703125 91.05426025390625 16228.634765625 91.2785415649414 3593.244140625 93.06993103027344 23670.4765625 95.0604476928711 18909.693359375 95.08560943603516 16140.3408203125 97.07611083984375 24184.310546875 98.06011199951172 8258.0732421875 103.0543441772461 61717.78125 107.94353485107422 2903.961669921875 108.1470947265625 3048.850341796875 109.10123443603516 7179.0888671875 112.06538391113281 3050.622802734375 112.08706665039062 80864.921875 113.07112121582031 8345.27734375 114.10274505615234 27022.869140625 115.08675384521484 44279.21484375 116.07076263427734 81457.8671875 118.06526184082031 8208.2265625 120.08090209960938 969576.5 120.08589172363281 3584.081787109375 120.08634948730469 2960.87353515625 121.084228515625 4290.70068359375 124.83758544921875 3504.935546875 130.0976104736328 39495.16015625 131.04928588867188 5043.65625 132.40536499023438 3134.595703125 133.09722900390625 3682.10791015625 134.0526885986328 3270.453125 134.99913024902344 3526.44970703125 140.08201599121094 3850.4140625 141.0658416748047 3516.366455078125 153.46951293945312 3060.332275390625 157.1085662841797 8709.025390625 158.09249877929688 73180.3515625 175.11416625976562 6191.2373046875 175.1190948486328 125490.4140625 185.1033172607422 4198.41455078125 190.0977325439453 24359.759765625 222.23582458496094 2900.154296875 242.12867736816406 4958.669921875 246.11288452148438 3221.3037109375 256.263671875 14876.20703125 260.1396789550781 4982.8935546875 262.1551513671875 3202.06689453125 303.1423034667969 3989.98046875 305.16162109375 8867.67578125 326.75738525390625 3542.3564453125 354.30023193359375 8204.1650390625 358.31085205078125 4657.6279296875 378.3115539550781 3532.079833984375 385.32122802734375 3719.78515625 386.3055419921875 12887.763671875 395.3384704589844 16991.4765625 413.3490295410156 30872.64453125 440.8433532714844 3980.205322265625 441.13873291015625 3201.6591796875 447.6502380371094 3311.951171875 542.4063720703125 14645.3056640625 560.3607177734375 7050.5068359375 560.4172973632812 1741550.125 561.4212036132812 17316.58203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2N PEPMASS=554.452637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H59N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(36)33-26(23-24-27(32)35)30(37)34-29(31(38)39)25(3)5-2/h25-26,29H,4-24H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)(H,38,39)/t25-,26-,29-/m0/s1 INCHIAUX=NVVNMEDTPFGVNV-ZEZDXWPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2N SCANS=4242 ADDUCT=[M+H]+ EXACTMASS=553.44547 FORMULA=C31H59N3O5 SPLASH=splash10-001j-5900000000-d532fe59ed46dda8b601 MS2_EXPLAINED_INTENSITY=0.9667 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.13140106201172 24128.79296875 66.1920394897461 23259.38671875 67.05420684814453 35520.6640625 69.06990814208984 163466.25 70.06515502929688 128520.8828125 71.08557891845703 34758.41015625 72.08086395263672 57210.1640625 81.06991577148438 30716.9375 81.50919342041016 25459.822265625 84.04440307617188 4561886.5 84.08079528808594 828218.625 85.02842712402344 82565.015625 86.09645080566406 4108632.75 86.09994506835938 31778.091796875 95.08556365966797 29202.275390625 101.07098388671875 521033.28125 102.05499267578125 185022.828125 110.07137298583984 72273.4453125 111.07478332519531 33655.7890625 117.0533218383789 20340.181640625 117.97442626953125 23365.802734375 118.08648681640625 27261.23046875 124.70916748046875 22485.5234375 129.10238647460938 530871.3125 130.0499725341797 5618730.0 130.08644104003906 33972.73828125 134.10772705078125 21663.732421875 145.27528381347656 23656.65234375 147.0764617919922 8147712.0 147.08294677734375 45105.98828125 147.08425903320312 53934.61328125 147.11279296875 94942.2734375 148.07997131347656 23837.029296875 156.076904296875 53572.79296875 156.5577392578125 22358.5390625 178.6857147216797 26670.638671875 189.1234588623047 43496.46484375 260.1605224609375 65216.44140625 294.6787414550781 28785.353515625 320.5311279296875 25064.939453125 323.5982666015625 24682.6328125 330.8699951171875 23961.759765625 338.1134033203125 24098.90234375 366.3360595703125 38225.6796875 380.38836669921875 225359.640625 408.38385009765625 233700.484375 423.3944396972656 205275.25 441.4056091308594 24617.591796875 554.3817138671875 42312.93359375 554.4888305664062 380737.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2O PEPMASS=569.463296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2O SCANS=3121 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-001i-9800220000-dd50d728ecf224a98b8a MS2_EXPLAINED_INTENSITY=0.8678 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.273948669433594 627023.125 67.05431365966797 475203.40625 69.06996154785156 511909.21875 70.06523132324219 379204.3125 73.42993927001953 124662.140625 75.25015258789062 129251.6953125 79.18334197998047 126321.96875 80.09884643554688 112853.5078125 81.6858901977539 124565.46875 84.04276275634766 257687.90625 84.04442596435547 7418280.0 84.07776641845703 142929.140625 84.08080291748047 39117520.0 94.06533813476562 232094.484375 95.0855941772461 216957.28125 101.07109069824219 733774.5 101.10743713378906 761050.1875 102.05513763427734 204445.203125 104.66246795654297 126771.3125 106.7296371459961 122316.65625 110.16619110107422 140690.359375 111.09176635742188 709904.8125 112.07586669921875 548711.375 117.79529571533203 120883.6875 129.10238647460938 26820914.0 130.04681396484375 263154.4375 130.05001831054688 7361442.0 130.08645629882812 414000.3125 131.2366943359375 118533.484375 147.0765380859375 9837175.0 147.1127471923828 232432.703125 172.0120849609375 130210.8828125 177.10191345214844 189297.109375 194.04302978515625 125395.203125 200.65289306640625 135234.671875 205.09716796875 274968.5625 211.88511657714844 132507.171875 221.23660278320312 129006.1015625 224.3821563720703 119136.5703125 233.99755859375 145924.140625 254.64569091796875 140247.40625 275.1715087890625 317103.96875 278.779296875 127955.3671875 312.3257751464844 172897.0625 318.29132080078125 135339.609375 343.30718994140625 131931.859375 386.04010009765625 138328.21875 394.2824401855469 128702.5625 405.3840637207031 1399627.0 423.3755798339844 223452.125 423.394775390625 10031430.0 424.3982849121094 144223.859375 465.966064453125 140080.828125 539.419677734375 135995.421875 551.4537353515625 528272.0 552.4368286132812 747339.9375 569.4638061523438 13344245.0 569.4983520507812 216180.0 569.5035400390625 197361.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2P PEPMASS=569.463594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h26-27H,2-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=JQLPBXPMMTVRID-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2P SCANS=2996 ADDUCT=[M+H]+ EXACTMASS=568.45637 FORMULA=C31H60N4O5 SPLASH=splash10-001i-9501040000-f36c7a98cce5c53dd9a8 MS2_EXPLAINED_INTENSITY=0.7777 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.33971405029297 37292.53515625 63.27396011352539 325594.03125 65.18440246582031 37001.9609375 67.05429077148438 140758.890625 69.06991577148438 68577.7578125 70.02877807617188 66542.0546875 70.06505584716797 41626.26953125 71.08560180664062 128013.4140625 72.94342041015625 36730.2421875 74.06009674072266 73355.96875 75.884033203125 32330.26953125 78.52494049072266 33439.171875 79.16451263427734 42906.0625 81.06997680664062 163212.5 82.06523132324219 87745.3046875 83.06043243408203 2543270.0 83.08558654785156 85724.1640625 84.04444122314453 5639135.5 84.08082580566406 7433030.0 84.08352661132812 84751.0859375 84.08409118652344 46310.23828125 84.7869873046875 33801.55859375 85.02851867675781 150979.09375 85.06493377685547 52670.1171875 85.10125732421875 78919.3046875 87.05535888671875 154808.375 88.03942108154297 64281.98046875 88.07572937011719 156951.28125 90.12073516845703 46379.82421875 93.2618637084961 40086.9921875 95.08562469482422 126194.1953125 96.7594223022461 39768.7265625 97.10126495361328 43138.34375 100.45783233642578 34773.65625 101.0710678100586 862777.1875 101.10751342773438 81205.5546875 102.05511474609375 204499.9375 102.09138488769531 115162.640625 103.10777282714844 46404.3125 109.10135650634766 75848.0703125 110.07151794433594 40316.34765625 110.14049530029297 42179.80859375 111.09185791015625 162341.03125 111.11685180664062 39634.90625 112.07587432861328 63793.625 115.23324584960938 40456.46484375 118.53170013427734 36838.328125 119.79319763183594 33710.421875 125.94342041015625 33277.65625 128.0818634033203 67564.3828125 128.38446044921875 39517.5625 129.06600952148438 276257.25 129.10240173339844 2325673.75 130.0500030517578 606354.125 130.08644104003906 1770221.125 132.08090209960938 37471.75 144.10203552246094 180005.203125 147.07679748535156 45313.859375 147.11293029785156 2650528.0 154.03372192382812 38499.19140625 157.0972900390625 63928.88671875 158.30709838867188 36792.26171875 161.12857055664062 277255.1875 167.1179962158203 78235.9609375 171.11268615722656 58274.54296875 195.11294555664062 51382.1796875 213.12387084960938 73518.7890625 222.1236572265625 50972.75390625 239.150390625 70051.9765625 240.1348114013672 119572.546875 240.29283142089844 40563.58203125 241.1192169189453 67778.09375 257.1608581542969 193891.296875 257.8629150390625 33090.2890625 258.1453857421875 154272.453125 258.37164306640625 37036.62890625 266.7057800292969 32117.275390625 275.1717529296875 49252.90625 298.5543518066406 37382.14453125 301.11627197265625 36291.02734375 312.3263854980469 2432396.25 314.8661804199219 31547.916015625 350.3423767089844 137465.75 372.717529296875 40922.28515625 378.3371887207031 46325.4453125 395.36407470703125 151819.734375 423.3584289550781 1528049.625 423.3773193359375 46561.765625 423.39501953125 174303.125 463.57000732421875 38317.171875 548.600830078125 35532.23046875 550.6930541992188 40423.44921875 551.4536743164062 114153.265625 552.4371337890625 294285.34375 569.4639892578125 7187349.0 569.4992065429688 642823.25 570.4668579101562 114659.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2Q PEPMASS=572.409058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2Q SCANS=3256 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-001i-9403200000-a6149671624e2231b79c MS2_EXPLAINED_INTENSITY=0.9302 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010704040527344 196609.875 63.606204986572266 27308.84375 65.350830078125 14096.431640625 67.05426788330078 151236.703125 69.06996154785156 143702.4375 70.06512451171875 46623.64453125 71.08560180664062 176090.125 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12576.509765625 312.3026428222656 43113.0703125 312.3070068359375 21204.173828125 312.3262634277344 5885407.5 313.3298034667969 54739.671875 345.39739990234375 13261.10546875 350.3421325683594 77329.0234375 353.3534240722656 18433.8984375 355.5543518066406 13225.0703125 378.33685302734375 302439.625 395.3635559082031 473633.9375 395.38055419921875 13709.8984375 404.2053527832031 11083.2197265625 404.5531005859375 13282.9482421875 405.3848571777344 28811.552734375 406.38800048828125 27701.462890625 407.3909912109375 39804.1015625 410.4775390625 11868.6142578125 423.3582763671875 4024752.25 423.394287109375 191763.53125 424.3620300292969 45182.75 424.39801025390625 141651.84375 424.88104248046875 16486.8359375 425.40155029296875 340171.1875 439.5379333496094 11572.8583984375 443.41229248046875 19542.482421875 549.342529296875 12447.0693359375 554.3982543945312 16362.3935546875 554.4432983398438 49289.62890625 572.4535522460938 779098.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2R PEPMASS=572.409034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C30H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-39-2/h25-26H,3-24H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JMQIRFZADOONLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2R SCANS=1602 ADDUCT=[M+H]+ EXACTMASS=571.40189 FORMULA=C30H57N3O5S SPLASH=splash10-00lr-9345000000-dc459ab985436c08fff6 MS2_EXPLAINED_INTENSITY=0.9745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01070022583008 19115.9296875 64.33552551269531 3859.06787109375 67.05421447753906 9798.26171875 71.0855941772461 27295.84765625 74.06010437011719 8919.095703125 81.0699234008789 11889.2314453125 81.97254943847656 3879.131591796875 83.06041717529297 419562.03125 83.06182861328125 5092.32861328125 83.0855712890625 10642.896484375 84.04442596435547 680062.875 84.08082580566406 42087.828125 84.45465087890625 3572.23681640625 85.02842712402344 13879.2021484375 85.10115814208984 5980.71142578125 88.07572937011719 29804.80859375 88.1429443359375 3559.5458984375 89.05972290039062 8809.2470703125 94.06500244140625 5052.16748046875 95.0855712890625 17648.962890625 96.76522064208984 3493.631103515625 101.0710220336914 117138.0078125 102.05496215820312 26159.890625 102.09141540527344 13519.685546875 104.05294799804688 37761.09765625 104.14968872070312 3588.626953125 105.07003021240234 6225.16552734375 109.1012954711914 7745.90283203125 112.03946685791016 3841.23828125 113.07135772705078 3560.467529296875 113.39491271972656 3385.9453125 114.07427215576172 3585.614013671875 115.78001403808594 3594.59619140625 116.10710144042969 4412.08740234375 119.6855239868164 3738.04541015625 121.5766372680664 4202.6240234375 122.06010437011719 6232.48974609375 129.0660400390625 42107.734375 129.1024627685547 32831.390625 130.04722595214844 6615.9921875 130.05003356933594 95697.1953125 133.0319061279297 38474.98828125 133.0860137939453 6933.8857421875 140.69235229492188 3509.959716796875 147.96417236328125 3626.572265625 150.05850219726562 38268.86328125 158.85260009765625 3523.9873046875 167.08154296875 41874.9296875 169.22470092773438 3084.50927734375 190.10107421875 3480.69580078125 191.3970184326172 3804.7783203125 212.10301208496094 3759.469482421875 213.0870819091797 34982.67578125 215.0846710205078 5067.763671875 239.2367706298828 5901.02392578125 241.0828399658203 3527.039306640625 243.08006286621094 4976.15966796875 256.26373291015625 480401.4375 256.2728576660156 7927.5419921875 257.2669982910156 5285.12548828125 260.1065368652344 18801.1953125 261.0906677246094 41138.79296875 268.8875732421875 4231.96630859375 294.27899169921875 7612.56640625 314.8511962890625 3740.46142578125 322.2742919921875 20153.615234375 333.4189453125 3730.70068359375 339.30078125 65016.125 367.2956848144531 689059.0625 367.3262634277344 6458.5771484375 367.33148193359375 7496.68310546875 368.29913330078125 9967.4599609375 451.3173522949219 7205.70166015625 468.3431396484375 28448.744140625 468.37811279296875 4335.85986328125 516.3466186523438 6299.7138671875 516.3828735351562 9537.00390625 582.1414794921875 3860.3515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2S PEPMASS=588.437208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32(39)36-29(25-26-31(35)38)33(40)37-30(34(41)42)27-28-22-19-18-20-23-28/h18-20,22-23,29-30H,2-17,21,24-27H2,1H3,(H2,35,38)(H,36,39)(H,37,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=VWBQGPYKADBGPB-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2S SCANS=4166 ADDUCT=[M+H]+ EXACTMASS=587.42982 FORMULA=C34H57N3O5 SPLASH=splash10-008a-2900000000-5e933adf1326b046221b MS2_EXPLAINED_INTENSITY=0.9805 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05428314208984 48846.26171875 82.60944366455078 24381.16796875 83.06049346923828 73661.1875 84.04444122314453 4312355.0 84.0808334350586 878637.25 85.02851867675781 58964.953125 88.8714370727539 23426.130859375 91.05436706542969 68107.890625 93.06996154785156 183153.4375 95.0491943359375 47343.01171875 101.07105255126953 412398.15625 102.0550537109375 122825.5234375 103.05435180664062 690511.625 105.17903137207031 21492.16015625 119.07324981689453 23945.548828125 120.0809326171875 7215966.0 120.08653259277344 30855.37109375 121.08415222167969 21802.72265625 129.10243225097656 494977.0625 130.05003356933594 4639227.0 130.08628845214844 58308.63671875 131.04917907714844 47402.3671875 133.46737670898438 24065.97265625 144.21099853515625 26964.34375 147.07655334472656 5847470.0 147.11302185058594 90069.5859375 183.49314880371094 22559.244140625 189.1744842529297 21117.505859375 190.25323486328125 24795.873046875 207.25413513183594 23162.765625 219.09222412109375 22764.083984375 236.1070556640625 26195.052734375 282.6427917480469 26010.9609375 294.1454772949219 82153.5625 312.3263244628906 34004.0234375 356.1191101074219 25978.091796875 414.3733825683594 135166.921875 423.3582458496094 33557.89453125 423.395263671875 122835.3515625 442.3672180175781 112545.8828125 498.1622619628906 24322.7421875 588.472900390625 247587.46875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2T PEPMASS=560.40332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Pro (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(35)32-25(22-23-27(31)34)29(36)33-24-19-20-26(33)30(37)38/h25-26H,2-24H2,1H3,(H2,31,34)(H,32,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=VXMHSHBJOYVXAZ-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2T SCANS=3938 ADDUCT=[M+Na]+ EXACTMASS=537.41417 FORMULA=C30H55N3O5 SPLASH=splash10-03di-2000090000-6f8e83cf98d62286a940 MS2_EXPLAINED_INTENSITY=0.2647 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01068878173828 6903.81201171875 62.2672119140625 92491.4609375 70.06517791748047 308597.71875 74.06009674072266 79726.625 78.24172973632812 4784.0146484375 82.05131530761719 5335.4658203125 83.6291732788086 4903.078125 84.04436492919922 5082.248046875 87.05540466308594 31594.740234375 87.05668640136719 5774.0986328125 88.03934478759766 9487.41796875 89.37275695800781 5026.77490234375 90.06910705566406 5190.4248046875 91.05431365966797 8905.638671875 102.05490112304688 10302.77734375 106.15608978271484 5297.2900390625 107.04917907714844 10300.81640625 117.29727935791016 5425.322265625 120.06558990478516 18800.314453125 123.05294799804688 19005.291015625 124.03704833984375 8151.8486328125 126.41924285888672 6190.0791015625 136.07577514648438 17578.86328125 150.0583953857422 8808.404296875 151.04783630371094 24374.90234375 152.0318603515625 9390.7744140625 159.0917510986328 12032.1171875 169.0584716796875 11151.5625 175.59710693359375 5640.17626953125 182.08157348632812 5400.28759765625 183.28286743164062 4921.97900390625 222.09140014648438 11606.4599609375 282.5875244140625 5660.17333984375 368.3522033691406 16086.1953125 396.3478698730469 39584.76953125 414.3342590332031 32671.3671875 432.3448791503906 40873.28515625 454.3878479003906 11776.3310546875 464.9249572753906 5587.47021484375 479.38427734375 22550.765625 498.403076171875 7464.08251953125 499.3879699707031 6655.01025390625 515.3826293945312 35708.28125 543.377197265625 72537.8828125 560.3451538085938 12425.6123046875 560.4034423828125 2203150.75 560.4605712890625 11029.302734375 561.407470703125 52483.02734375 577.4179077148438 7779.869140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2U PEPMASS=564.398248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Thr (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H55N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)31-24(21-22-25(30)34)28(36)32-27(23(2)33)29(37)38/h23-24,27,33H,3-22H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t23-,24+,27+/m1/s1 INCHIAUX=XKQRQHOKYIPQCC-DXBVXKBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2U SCANS=3583 ADDUCT=[M+Na]+ EXACTMASS=541.40909 FORMULA=C29H55N3O6 SPLASH=splash10-03di-0200090000-cbdace44ac4f7f8d5228 MS2_EXPLAINED_INTENSITY=0.2448 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.71110534667969 109257.1796875 64.261962890625 6060.74609375 69.45700073242188 5238.01708984375 70.8905029296875 5462.59814453125 74.06002044677734 6423.9345703125 83.06041717529297 22512.837890625 85.0804214477539 6557.61083984375 86.17484283447266 6908.4794921875 87.05535888671875 7193.29443359375 91.05418395996094 8028.29150390625 91.4843521118164 6084.6689453125 93.04476165771484 10577.9990234375 95.06058502197266 12526.5283203125 107.04924774169922 24109.2890625 110.0714111328125 180134.265625 113.54911804199219 5216.916015625 113.98401641845703 5361.5947265625 123.05306243896484 72298.4609375 124.03705596923828 42545.55078125 126.21968841552734 5705.9208984375 127.35487365722656 5940.14208984375 131.5086212158203 6730.05224609375 135.147705078125 5455.52734375 136.07582092285156 14945.494140625 151.04788208007812 109668.421875 152.03196716308594 49476.8828125 153.75765991210938 5732.404296875 156.07693481445312 37598.953125 169.05850219726562 48831.74609375 176.87667846679688 6147.9501953125 192.02684020996094 18883.126953125 194.00579833984375 5655.71630859375 198.44232177734375 5291.16845703125 207.07386779785156 7103.78759765625 208.10560607910156 18179.814453125 209.05320739746094 10019.2392578125 209.7957000732422 5519.00732421875 226.60977172851562 5589.25341796875 238.5969696044922 6364.64599609375 242.1177520751953 26468.203125 252.0957794189453 136581.0 263.09503173828125 5611.27392578125 271.52606201171875 5623.748046875 271.5360107421875 5471.93798828125 301.7056884765625 6158.08349609375 329.9952697753906 5642.77392578125 404.14324951171875 6515.1171875 404.36273193359375 10487.6396484375 432.35894775390625 21198.771484375 445.4865417480469 5546.02783203125 446.6511535644531 5898.52880859375 523.7971801757812 6525.17041015625 546.387939453125 21802.197265625 547.3720092773438 26254.869140625 552.32568359375 6156.9755859375 564.3984375 2683968.5 564.4309692382812 8781.7236328125 565.400390625 36057.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2V PEPMASS=604.431763 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H57N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)36-29(24-25-31(35)39)33(41)37-30(34(42)43)26-27-20-22-28(38)23-21-27/h20-23,29-30,38H,2-19,24-26H2,1H3,(H2,35,39)(H,36,40)(H,37,41)(H,42,43)/t29-,30-/m0/s1 INCHIAUX=CTFONTPIRZQEFT-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2V SCANS=3523 ADDUCT=[M+H]+ EXACTMASS=603.42474 FORMULA=C34H57N3O6 SPLASH=splash10-001s-3900000000-afeba6c206932e958360 MS2_EXPLAINED_INTENSITY=0.9614 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.50818634033203 15168.5888671875 66.46003723144531 17281.4609375 71.0856704711914 19410.1875 74.06006622314453 25712.4921875 74.6824722290039 17463.126953125 77.97482299804688 16283.060546875 81.0698471069336 31965.43359375 83.10870361328125 23823.46484375 84.04439544677734 3228555.0 84.08079528808594 274865.375 84.63628387451172 16467.861328125 85.02837371826172 37069.6328125 85.04771423339844 63491.94921875 85.31529235839844 15389.5126953125 86.44490814208984 16887.708984375 91.05425262451172 1370808.5 101.07099151611328 348044.0 102.05500030517578 116607.09375 107.04924011230469 66556.6953125 118.06525421142578 53048.7109375 119.04923248291016 851590.5625 124.92430877685547 16342.1015625 129.1023712158203 232591.671875 130.04995727539062 3421627.25 130.08636474609375 24435.626953125 136.0757598876953 3655480.75 137.07913208007812 44892.16015625 147.04417419433594 36765.203125 147.06883239746094 25811.263671875 147.0764617919922 5447898.5 147.084228515625 21015.7890625 148.0797119140625 31651.12109375 154.0028076171875 15858.0234375 168.19595336914062 17080.228515625 176.1720428466797 17918.9609375 192.81565856933594 17423.025390625 203.39114379882812 16813.33203125 271.0834655761719 18581.783203125 276.08740234375 24244.560546875 289.3712158203125 16570.298828125 310.1396484375 56528.9765625 332.1540832519531 17010.767578125 341.9217834472656 16482.802734375 351.3441467285156 22192.228515625 356.9454040527344 15530.0576171875 358.4891662597656 20501.056640625 379.2018737792969 19193.4765625 380.7973327636719 20105.1484375 423.3942565917969 62179.7109375 428.5737609863281 16428.681640625 430.3681640625 154704.46875 437.6026611328125 16272.87109375 458.3631286621094 96720.875 458.5104675292969 17321.390625 498.42681884765625 29827.564453125 528.39111328125 26850.15625 529.393798828125 41126.04296875 530.3898315429688 206051.859375 604.4683227539062 90415.5078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2W PEPMASS=507.390082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2W SCANS=3552 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-0bt9-1900030000-4b87dc24be49045dd4ca MS2_EXPLAINED_INTENSITY=0.7638 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05425262451172 108382.859375 56.04955291748047 175111.65625 56.37688446044922 1033593.25 56.81869125366211 81303.90625 57.0699577331543 613483.25 64.51654815673828 91135.265625 64.59685516357422 99723.25 66.49636840820312 88526.6796875 67.05430603027344 212540.4375 68.04957580566406 202414.015625 69.0447769165039 95899.8828125 69.0699691772461 97180.8203125 71.08558654785156 315681.40625 78.42520141601562 100134.2578125 80.56896209716797 110598.109375 81.0448226928711 345808.3125 81.06995391845703 123626.09375 81.86671447753906 87396.515625 82.05265045166016 253850.078125 83.06040954589844 3261262.25 93.04478454589844 2260654.5 94.05257415771484 137233.90625 95.0604476928711 3202920.5 95.08560180664062 273238.96875 98.54389953613281 94798.578125 102.55387878417969 84922.453125 109.10125732421875 132421.734375 110.0664291381836 138860.3125 110.06697845458984 182544.53125 110.07134246826172 38928720.0 110.07617950439453 98772.4296875 111.05545806884766 168998.671875 111.07441711425781 152870.40625 112.08704376220703 193638.015625 122.0714340209961 3017322.0 124.0871810913086 162055.390625 134.0714111328125 226987.484375 138.06642150878906 190887.53125 150.06637573242188 603555.5625 150.48370361328125 89412.40625 152.28334045410156 95271.484375 156.06838989257812 144592.671875 156.07684326171875 21041750.0 157.08009338378906 136089.703125 166.0613555908203 243374.703125 167.09288024902344 2157922.0 170.38504028320312 96472.140625 178.06114196777344 1017247.625 188.1445770263672 96616.2109375 195.08782958984375 1802633.75 201.0355682373047 97121.140625 203.0674285888672 96698.265625 213.098388671875 2630845.75 266.01708984375 94016.109375 296.1744079589844 97801.53125 327.4599914550781 103738.6484375 329.36138916015625 86797.40625 331.6428527832031 94726.1484375 351.3374938964844 273732.71875 389.2091064453125 92317.4375 404.3636779785156 555678.1875 432.3584899902344 551159.8125 445.3907470703125 174335.5625 461.3854675292969 185242.546875 489.3802795410156 1221180.0 507.3907470703125 23697324.0 508.393310546875 209109.109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2X PEPMASS=507.390341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2X SCANS=3502 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2900220000-7524aa73cec59e0a52b3 MS2_EXPLAINED_INTENSITY=0.8322 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.03425979614258 45284.3671875 55.543556213378906 48069.1875 55.57884216308594 55187.34765625 56.04949951171875 204005.125 56.376861572265625 353801.625 57.069862365722656 80287.34375 59.10954666137695 49360.8125 61.65120315551758 48686.70703125 62.64561080932617 49592.44921875 67.05429077148438 55545.23046875 68.04948425292969 187115.0 71.08553314208984 131007.3515625 75.75308227539062 43806.2734375 81.04469299316406 323397.46875 82.0526351928711 152885.1875 83.05875396728516 54371.4375 83.0604019165039 3265315.75 83.0617904663086 45009.1953125 83.52528381347656 45066.02734375 84.92562103271484 49974.984375 93.0447769165039 2553900.5 95.06043243408203 1273074.875 104.73934173583984 46032.55078125 110.04088592529297 50355.62109375 110.06616973876953 114573.9921875 110.06696319580078 96446.640625 110.07125854492188 28202102.0 110.07721710205078 53299.9609375 110.0777587890625 64540.77734375 110.1004867553711 55428.26171875 111.05538940429688 155212.84375 111.06818389892578 45781.875 111.07456970214844 47612.53125 121.03978729248047 94101.5546875 122.07140350341797 156070.484375 138.06631469726562 88168.59375 142.18167114257812 58497.625 152.9771728515625 48864.80859375 156.0768585205078 100882.0859375 158.99380493164062 50885.65625 167.0927734375 134462.46875 172.43954467773438 52755.2109375 195.08779907226562 212377.78125 196.1119384765625 46277.96484375 196.3032989501953 48747.1328125 202.16554260253906 43958.640625 213.09837341308594 1300316.375 239.13626098632812 43881.30078125 255.37184143066406 43209.09375 261.90570068359375 42324.3046875 322.42529296875 45906.71875 349.1734313964844 54332.296875 377.6036071777344 46241.67578125 388.36944580078125 146835.859375 397.5100402832031 48672.5703125 404.3636474609375 3498118.0 405.3674011230469 80463.328125 409.3430480957031 174895.71875 426.4323425292969 48951.03515625 432.3315124511719 71810.5234375 432.358642578125 4701098.0 450.36883544921875 58358.3515625 489.3797302246094 968002.4375 507.3906555175781 7651618.5 508.3944091796875 140135.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2Y PEPMASS=507.390381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)30-22-27(34)32-25(28(35)36)20-24-21-29-23-31-24/h21,23,25H,2-20,22H2,1H3,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1 INCHIAUX=OIPBZUFZCSAPEA-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2Y SCANS=2511 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-08fr-2902020000-8837c6ac31dc50cbba68 MS2_EXPLAINED_INTENSITY=0.8476 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.21247100830078 7256.349609375 56.04952621459961 30695.9296875 56.37686538696289 72991.9765625 57.06989669799805 26802.90625 61.46025466918945 7837.158203125 65.7776107788086 8054.82275390625 68.04949951171875 24962.49609375 69.06988525390625 22246.185546875 71.08551788330078 12718.7119140625 74.76702117919922 8716.1552734375 75.7116928100586 6728.97802734375 76.40289306640625 8822.1337890625 81.04470825195312 48461.26953125 81.06998443603516 8181.4755859375 82.05260467529297 27025.26171875 83.0587387084961 17379.83984375 83.06041717529297 546244.25 85.1011962890625 9540.544921875 86.09648132324219 375122.96875 91.11776733398438 7602.830078125 93.0447769165039 391990.90625 95.06044006347656 283018.96875 95.08554077148438 14164.541015625 97.14498901367188 7621.3466796875 105.06996154785156 39993.25390625 110.0621109008789 7934.8125 110.06632232666016 13747.337890625 110.07123565673828 5044448.0 110.07764434814453 9764.3642578125 110.07880401611328 7967.22314453125 111.0553970336914 14870.1806640625 131.219970703125 7678.79052734375 132.5359649658203 8824.4140625 136.73362731933594 7752.18994140625 138.06631469726562 12129.8349609375 143.81544494628906 7340.37158203125 156.0768585205078 1506664.25 159.01519775390625 8455.2734375 166.06082153320312 9905.9814453125 178.1339874267578 43400.09765625 192.75701904296875 7974.06787109375 194.72373962402344 7962.1435546875 199.4427947998047 9150.9912109375 202.92080688476562 7927.91015625 223.1553497314453 29035.353515625 238.23606872558594 10275.8525390625 249.32720947265625 8165.181640625 251.150634765625 44240.515625 252.71966552734375 8797.9248046875 269.1611328125 113754.46875 332.3061828613281 18634.265625 348.3011474609375 568221.25 351.33746337890625 17498.255859375 373.9932861328125 7098.93017578125 376.29608154296875 948465.375 394.3069152832031 51555.65625 399.7574768066406 7506.517578125 459.4197082519531 7935.62255859375 489.38043212890625 103719.4921875 507.33782958984375 10577.1328125 507.3623046875 54326.55859375 507.3907470703125 1485835.5 508.3937683105469 11787.8154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX2Z PEPMASS=501.371857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX2Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX2Z SCANS=3643 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-4900000000-0adf5fa515a3894cdf4a MS2_EXPLAINED_INTENSITY=0.9295 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 50844.1015625 56.04951095581055 2452509.25 57.05290985107422 148899.890625 57.069915771484375 633177.625 57.36267852783203 28468.5234375 58.07327651977539 38163.1953125 59.49893569946289 26394.96484375 60.044464111328125 118628.8828125 61.010684967041016 1637025.625 61.651851654052734 26316.443359375 62.01404571533203 51696.75 62.65118408203125 24742.056640625 67.05426025390625 241951.765625 68.04948425292969 157898.359375 69.06995391845703 130577.1171875 71.08555603027344 536829.4375 71.08670043945312 44054.64453125 72.08891296386719 45237.95703125 73.3944320678711 21506.890625 73.89019012451172 30430.537109375 73.98138427734375 23877.791015625 74.02362823486328 132028.578125 74.0447769165039 23881.23046875 74.06005096435547 170448.21875 74.53367614746094 22522.1484375 75.36212158203125 24769.54296875 79.05424499511719 32804.484375 79.1838607788086 25404.47265625 81.06990051269531 254891.1875 82.07324981689453 32552.849609375 83.0855484008789 118169.2890625 84.0444107055664 213593.203125 85.02839660644531 73062.7890625 85.10121154785156 208838.453125 87.02630615234375 257802.078125 88.02967834472656 41714.5 93.06999969482422 31545.900390625 95.0855941772461 317934.5625 96.04437255859375 64417.984375 97.10118103027344 122995.7265625 98.51020050048828 26979.73828125 102.05499267578125 624043.875 103.05846405029297 48348.4375 104.05291748046875 3821258.5 105.05236053466797 55503.25 105.05625915527344 313408.34375 109.10116577148438 150693.671875 113.07105255126953 746767.75 115.73419189453125 26240.123046875 123.11683654785156 30862.2890625 125.0708999633789 40491.01953125 127.24810791015625 36021.75390625 129.9501190185547 22717.474609375 130.050048828125 54843.265625 133.03187561035156 2780216.5 134.03195190429688 35976.0859375 134.03521728515625 209188.0 143.72183227539062 24067.396484375 145.252685546875 27968.505859375 150.05836486816406 7177828.5 150.0663299560547 40628.609375 151.0578155517578 79132.6328125 151.06161499023438 619367.0 151.0653533935547 44530.734375 159.07650756835938 265290.40625 161.07432556152344 176500.71875 171.0728759765625 25847.103515625 171.07659912109375 319295.71875 187.37721252441406 24203.869140625 189.0692138671875 39733.72265625 207.0799102783203 386813.25 221.35162353515625 26136.1328125 242.32447814941406 26010.296875 295.2999267578125 135347.078125 324.3260498046875 210303.828125 336.326171875 32426.66015625 350.34136962890625 41180.375 351.3441162109375 108051.03125 352.321044921875 472971.6875 353.2481994628906 26327.783203125 386.1748962402344 25421.44140625 396.3473205566406 178636.03125 397.35064697265625 567413.375 399.3479919433594 75555.4921875 422.268798828125 28429.5078125 427.3425598144531 85655.3046875 441.49005126953125 28068.453125 444.3504638671875 52850.75 445.3539733886719 685725.8125 465.3688659667969 197811.859375 483.37969970703125 241514.71875 521.1202392578125 27766.171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX30 PEPMASS=501.371948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-26(31)29-24(27(32)33)21-22-34-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=HCSJQHLFEWEVLT-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX30 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX30 SCANS=1896 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-4910000000-a02cef4cdb85127969a0 MS2_EXPLAINED_INTENSITY=0.9622 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.561241149902344 2778.018310546875 55.054317474365234 4228.82666015625 55.78239059448242 2888.261962890625 56.049537658691406 76116.34375 56.84675979614258 2973.1376953125 57.06992721557617 32851.65234375 57.61079025268555 2717.811767578125 59.060482025146484 3148.422607421875 60.97117614746094 2996.102783203125 61.01069259643555 60401.8203125 67.05428314208984 10058.76171875 68.049560546875 6450.1748046875 68.30987548828125 3910.20166015625 69.06993103027344 5555.32177734375 70.02884674072266 5471.64697265625 71.08555603027344 21799.912109375 71.2740478515625 2805.831787109375 74.06000518798828 4439.060546875 81.06990814208984 13974.873046875 83.0855484008789 9807.658203125 84.04442596435547 73999.0234375 84.08073425292969 15167.5498046875 85.02838897705078 3920.005859375 85.08415985107422 3673.5478515625 85.1011962890625 9684.3642578125 86.04107666015625 3227.81396484375 87.02632904052734 5741.7734375 87.05537414550781 5504.89208984375 88.03936004638672 43601.5234375 95.08567810058594 16656.181640625 97.10137939453125 3296.049560546875 98.68035125732422 3247.025146484375 102.05503845214844 71337.171875 104.05291748046875 145637.75 105.07002258300781 2795.0029296875 109.10126495361328 9267.2431640625 109.14413452148438 2854.466064453125 113.07106018066406 51753.83203125 123.11698913574219 3178.64453125 129.1025390625 5864.25390625 130.05003356933594 19167.33984375 133.0319061279297 95571.7109375 134.04489135742188 3854.1982421875 147.08045959472656 7216.607421875 148.06053161621094 50000.11328125 150.0541534423828 4534.97802734375 150.05841064453125 397896.75 159.07655334472656 19644.515625 161.07467651367188 9286.287109375 186.84523010253906 3070.423583984375 188.65261840820312 3694.41259765625 189.0688934326172 3193.77734375 205.0821990966797 3115.2626953125 207.08001708984375 25127.38671875 227.3854522705078 4745.37158203125 239.2371063232422 8206.2783203125 268.26385498046875 10665.64453125 282.4886779785156 3289.115966796875 296.25848388671875 55017.2890625 300.64031982421875 3079.287353515625 306.29669189453125 3026.20166015625 340.28521728515625 4624.9296875 354.2643127441406 5611.68408203125 368.2795104980469 6847.0078125 368.33538818359375 3363.265625 397.3065490722656 8090.13427734375 427.29937744140625 3953.187744140625 445.3098449707031 13783.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX31 PEPMASS=517.400024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX31 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX31 SCANS=4284 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00xr-1900000000-89d8b4618f11b3a7cc97 MS2_EXPLAINED_INTENSITY=0.9752 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.00348663330078 12253.1962890625 57.069942474365234 203383.09375 59.10200500488281 10610.0 61.0024299621582 12545.291015625 67.0542984008789 92449.0546875 69.0699234008789 61360.90625 71.08558654785156 179338.890625 74.06005096435547 26245.228515625 77.54676055908203 12366.0498046875 78.09439086914062 13204.998046875 78.73992919921875 10650.8671875 79.05424499511719 47968.01953125 81.0699234008789 114616.1328125 83.08561706542969 55515.72265625 85.10125732421875 89388.7578125 85.2579574584961 11936.546875 87.36290740966797 14632.0595703125 91.05428314208984 33795.53515625 93.06993103027344 79876.15625 93.30282592773438 11117.166015625 95.0492172241211 24368.681640625 95.08563995361328 152131.453125 95.71919250488281 11245.09375 95.7388916015625 10538.3212890625 97.10122680664062 41682.60546875 101.7315673828125 10982.4755859375 103.05433654785156 419079.78125 107.04930114746094 120728.46875 109.10131072998047 50863.34765625 111.11682891845703 24992.83203125 120.04643249511719 14188.6025390625 120.07555389404297 18564.220703125 120.08086395263672 5963790.0 121.06487274169922 15110.732421875 121.08429718017578 26996.798828125 123.1169204711914 32388.408203125 125.13262176513672 13428.8876953125 131.04930114746094 137710.859375 132.08099365234375 47402.30859375 147.21890258789062 12286.966796875 149.06004333496094 58376.48828125 163.64620971679688 12024.017578125 166.08636474609375 3698340.25 176.51080322265625 11699.830078125 177.10240173339844 250967.3125 177.9346466064453 10477.40234375 189.47508239746094 13766.8935546875 205.0974884033203 43351.359375 206.03443908691406 12377.951171875 219.02027893066406 11713.9970703125 222.24964904785156 11334.1884765625 223.10794067382812 273604.375 227.4118194580078 10806.748046875 239.29214477539062 13841.1357421875 285.2999267578125 12821.16015625 295.29986572265625 154427.921875 307.2654724121094 11827.927734375 320.43426513671875 12813.3642578125 324.3264465332031 248584.234375 324.3379821777344 16405.462890625 334.3233337402344 11584.0341796875 352.3211975097656 398456.875 352.3345642089844 20280.365234375 368.0404968261719 12913.4345703125 451.09619140625 11977.46875 517.3990478515625 26117.251953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX32 PEPMASS=517.400001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=GVMPTFBICRCQCU-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX32 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX32 SCANS=4377 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-0900000000-20ea3e0ea5458d0f3750 MS2_EXPLAINED_INTENSITY=0.966 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06986999511719 21143.5234375 58.908443450927734 8049.673828125 64.60437774658203 8451.455078125 65.1262435913086 9629.458984375 67.05433654785156 7932.49072265625 67.6167221069336 7648.3994140625 68.8733139038086 8341.5498046875 69.06993865966797 10626.322265625 71.08560180664062 18035.61328125 72.08073425292969 10159.1826171875 74.06005096435547 7973.5517578125 77.03890991210938 10681.4296875 81.06986236572266 10628.52734375 85.10127258300781 11006.1123046875 91.05424499511719 57042.40625 93.06995391845703 139034.5625 95.04905700683594 15929.1259765625 95.0855941772461 17437.248046875 96.10435485839844 8290.6396484375 103.0543212890625 417416.84375 113.51312255859375 8375.1796875 118.06541442871094 12402.5595703125 119.07299041748047 16811.1875 120.04618072509766 10936.62890625 120.08073425292969 6816656.0 120.08641815185547 26924.890625 120.08797454833984 21143.51953125 120.11659240722656 8892.5673828125 120.342529296875 10156.798828125 121.08422088623047 32500.63671875 126.83600616455078 8124.71826171875 149.70542907714844 7733.58203125 150.71990966796875 8422.1474609375 151.41421508789062 8081.28759765625 166.08633422851562 51664.26953125 218.1907958984375 7960.78173828125 223.10791015625 61771.16015625 282.0986633300781 8052.26318359375 299.4497985839844 10089.6494140625 324.3262634277344 10092.2568359375 335.6247253417969 8404.7392578125 360.14312744140625 7945.453125 362.1171569824219 8453.396484375 363.4580078125 7652.2138671875 387.0832214355469 7464.361328125 398.4057922363281 8096.38623046875 409.42767333984375 8464.5146484375 414.37335205078125 260658.515625 442.3681640625 208908.71875 517.39794921875 36839.96875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX33 PEPMASS=484.410939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Pro (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h24H,2-23H2,1H3,(H,28,30)(H,32,33)/t24-/m0/s1 INCHIAUX=XSUUCJLWVCQNIW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX33 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX33 SCANS=2166 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-001i-9501200000-a48817c9a98edec9ffce MS2_EXPLAINED_INTENSITY=0.8512 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.82359313964844 66642.9921875 55.05429458618164 138233.453125 56.04954528808594 72443.953125 57.069942474365234 59210.70703125 58.90802001953125 10813.095703125 66.95555877685547 10719.3828125 67.05426788330078 56425.14453125 69.0699691772461 49505.66015625 70.06521606445312 18560.123046875 71.08563995361328 25576.865234375 72.0808334350586 1349269.875 72.08244323730469 16069.1943359375 72.08268737792969 14930.892578125 72.77263641357422 12230.560546875 73.5682144165039 10356.43359375 75.52397918701172 10922.86328125 77.2897720336914 10876.3369140625 79.2918930053711 10253.80078125 81.06988525390625 26212.560546875 82.16015625 10064.81640625 84.07798767089844 17667.154296875 84.080810546875 3748901.5 84.08444213867188 12803.98828125 85.06494903564453 18334.22265625 85.10122680664062 15302.9609375 89.05973815917969 24986.673828125 95.085693359375 35398.40234375 97.8205337524414 12779.51953125 101.10742950439453 73170.5 103.81573486328125 11074.2744140625 111.09181213378906 41920.0703125 112.0757064819336 32988.20703125 129.10240173339844 2592231.0 130.08644104003906 356955.09375 133.08616638183594 15195.6416015625 145.2716064453125 11878.1953125 147.10911560058594 19498.802734375 147.1129608154297 619678.5 147.1168670654297 16985.708984375 148.55149841308594 12090.1875 150.26455688476562 10885.6171875 169.5497589111328 13204.65234375 181.95704650878906 12675.537109375 183.14967346191406 20212.05859375 210.16000366210938 12585.82421875 220.2816925048828 10714.6259765625 229.1546173095703 17714.923828125 246.18145751953125 46715.625 253.43418884277344 11413.5146484375 260.0817565917969 11012.658203125 264.97003173828125 12589.5947265625 287.6915283203125 10617.318359375 310.3105773925781 52183.515625 317.5910339355469 13045.154296875 336.02923583984375 10901.7548828125 338.30609130859375 33369.05859375 349.3216247558594 113080.9921875 367.3199462890625 7706.67431640625 367.3321838378906 755436.5625 385.3428955078125 126948.6328125 438.4051208496094 21746.521484375 466.4007568359375 54012.96484375 484.4112243652344 1488375.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX34 PEPMASS=457.363547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX34 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX34 SCANS=3718 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7102900000-e970dcaa01d0d7e8b62f MS2_EXPLAINED_INTENSITY=0.9361 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 15441.728515625 56.04947280883789 10009.8642578125 57.06990432739258 57461.1875 59.15375518798828 6316.08154296875 60.04443359375 724401.8125 60.045650482177734 13202.1611328125 60.045867919921875 8689.80859375 65.96684265136719 6119.4287109375 67.05426025390625 34711.38671875 69.06990051269531 18396.671875 69.26878356933594 7292.5302734375 70.02877044677734 36364.33203125 70.0652084350586 8305.80078125 71.0604019165039 7796.802734375 71.08552551269531 26956.0859375 73.02444458007812 6451.29296875 74.02366638183594 14109.8427734375 76.03933715820312 42260.6796875 77.66989135742188 6386.21826171875 79.95381164550781 6958.66943359375 81.06982421875 13032.5849609375 83.08549499511719 12507.537109375 84.08082580566406 42757.109375 85.10118865966797 12868.30078125 89.42552185058594 7303.33154296875 90.4675521850586 7065.69677734375 95.0097427368164 6165.02978515625 95.08561706542969 33968.9921875 97.10128021240234 7607.9306640625 98.0964584350586 32224.748046875 99.05529022216797 17650.130859375 100.03939819335938 31333.90625 109.1012191772461 11875.70703125 112.11214447021484 9412.609375 113.25922393798828 7806.15673828125 113.4968032836914 6590.47265625 117.06583404541016 8597.1171875 119.04950714111328 8436.521484375 120.53889465332031 6031.03125 128.03427124023438 9695.4287109375 129.9214324951172 6432.4384765625 130.1085662841797 6909.9931640625 136.07579040527344 24746.689453125 139.53712463378906 6415.0751953125 145.06068420410156 37691.96484375 163.07142639160156 58173.09765625 189.71607971191406 5937.37939453125 190.78135681152344 6531.0302734375 198.59413146972656 6500.0185546875 201.7753448486328 7364.3466796875 206.35647583007812 6290.1650390625 235.38400268554688 6832.12255859375 245.82339477539062 7429.20361328125 266.1324157714844 6837.20166015625 286.8642272949219 7268.58251953125 293.4247741699219 7580.78369140625 308.33123779296875 40779.0 336.3263244628906 152821.953125 352.3209228515625 60686.984375 354.336669921875 18262.005859375 364.3221130371094 11040.4462890625 382.33160400390625 46676.4453125 393.3478088378906 7560.755859375 409.34234619140625 11680.76953125 418.61724853515625 7177.998046875 439.3531799316406 1443889.5 440.3563537597656 17562.986328125 445.87884521484375 7829.51318359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX35 PEPMASS=457.363775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)26-20-24(30)27-22(21-28)25(31)32/h22,28H,2-21H2,1H3,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1 INCHIAUX=FAWSAESMCNWKQP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX35 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX35 SCANS=3768 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-08g1-9702300000-177c50e1b337520a1c24 MS2_EXPLAINED_INTENSITY=0.9656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.622100830078125 6949.90185546875 52.005680084228516 6513.1083984375 52.32707595825195 6404.89306640625 54.21892166137695 6028.34375 54.30513000488281 8148.11572265625 55.05429458618164 24179.94140625 56.890750885009766 6232.86767578125 57.0699577331543 191712.046875 57.08744430541992 7377.26416015625 58.40078353881836 6354.74853515625 60.044471740722656 1151731.375 65.55326080322266 6231.38037109375 67.05431365966797 68148.8671875 69.04480743408203 28422.5703125 69.0699691772461 30584.2265625 70.02880096435547 152503.6875 71.0855941772461 119665.359375 73.40955352783203 6849.26171875 74.02371215820312 8493.5263671875 75.00525665283203 7299.6181640625 76.01937866210938 7457.6416015625 76.03936767578125 31887.62890625 79.90868377685547 7037.73291015625 81.0699462890625 84579.140625 83.05939483642578 6826.119140625 83.08570098876953 33310.73046875 84.08084869384766 12341.3642578125 85.10125732421875 65271.21484375 87.56342315673828 8001.7802734375 88.03937530517578 77046.3359375 88.80132293701172 7360.912109375 91.05433654785156 14605.2236328125 91.80513763427734 6684.84033203125 94.98388671875 6595.18359375 95.08562469482422 85205.0 97.10123443603516 35421.70703125 98.09659576416016 8692.4462890625 99.05537414550781 29714.443359375 99.71937561035156 7027.517578125 100.03942108154297 11732.5009765625 106.05001068115234 442554.875 109.10136413574219 22415.1796875 111.11693572998047 14544.4169921875 112.98361206054688 6216.271484375 116.0344009399414 401532.28125 117.06599426269531 14074.013671875 123.11701965332031 15643.12109375 129.042236328125 9373.6513671875 129.84230041503906 7005.48486328125 131.60916137695312 7340.736328125 134.28453063964844 6589.60302734375 136.07586669921875 40609.1875 145.06092834472656 788172.1875 163.07144165039062 109194.2109375 165.16358947753906 6964.33642578125 180.52748107910156 9408.4755859375 251.8755645751953 7296.83447265625 273.1138610839844 6598.42578125 277.28961181640625 8673.0908203125 295.2998046875 86249.578125 306.85955810546875 7631.31396484375 308.33135986328125 8455.873046875 324.3264465332031 99215.53125 336.3263854980469 29087.361328125 337.9136657714844 6406.1015625 352.3214111328125 228308.765625 354.337158203125 51277.06640625 364.32171630859375 28112.638671875 382.33203125 170720.3125 421.34259033203125 14779.6962890625 426.2298278808594 7015.453125 439.3533935546875 914229.625 440.356201171875 14255.2265625 457.3887023925781 9297.2060546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX36 PEPMASS=533.394767 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(35)32-25-30(36)33-28(31(37)38)24-26-20-22-27(34)23-21-26/h20-23,28,34H,2-19,24-25H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t28-/m0/s1 INCHIAUX=IUIOKZFYXYTKLW-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX36 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX36 SCANS=3783 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-3900010000-bd126db3818dcc1ac1df MS2_EXPLAINED_INTENSITY=0.7494 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.03350067138672 26543.5703125 57.0699348449707 81488.8515625 57.20294952392578 15595.0380859375 59.267539978027344 80529.5078125 62.797027587890625 15645.794921875 67.05423736572266 43929.01953125 68.04952239990234 61610.859375 68.46812438964844 15043.759765625 69.0699234008789 28631.96484375 71.08552551269531 68851.75 73.02842712402344 28033.404296875 74.06015014648438 21712.89453125 77.2369384765625 14137.4970703125 79.76712799072266 16618.09765625 81.04478454589844 59576.96484375 81.06988525390625 23119.658203125 82.0526351928711 19037.162109375 83.0604019165039 192505.921875 83.7356948852539 17242.859375 84.04432678222656 20232.478515625 85.10115814208984 21231.375 89.05976104736328 74670.6953125 91.05426025390625 1193226.125 91.50006103515625 17955.791015625 93.04471588134766 90075.828125 95.06043243408203 718904.5625 95.08548736572266 35197.19140625 107.04924011230469 42014.75 108.05574035644531 69682.7265625 109.0634536743164 19533.859375 109.07620239257812 18964.962890625 110.07138061523438 1425956.75 110.25216674804688 16836.810546875 111.84270477294922 17774.103515625 118.06531524658203 76590.8515625 119.04927062988281 711703.6875 121.0648193359375 26484.626953125 121.07624816894531 22736.666015625 132.42532348632812 20173.74609375 133.0861053466797 46596.765625 136.0506591796875 161756.4375 136.0757598876953 5021159.5 136.08157348632812 21351.76171875 136.08248901367188 17333.25 136.08700561523438 49647.78515625 137.07884216308594 21963.80078125 138.09939575195312 7783.9765625 138.1026611328125 283593.75 142.26100158691406 18239.73046875 142.80763244628906 14209.9501953125 148.0869598388672 53509.203125 150.10255432128906 20212.154296875 150.78216552734375 14612.125 156.07679748535156 317049.1875 166.06101989746094 19935.896484375 166.25445556640625 17070.919921875 167.12911987304688 20788.6171875 167.15127563476562 15389.970703125 170.09033203125 16333.8447265625 170.13360595703125 14819.162109375 176.0819854736328 37046.125 182.05609130859375 40411.07421875 182.09237670898438 75777.5078125 193.10845947265625 53734.25390625 204.07688903808594 26470.9375 221.1033477783203 16459.55859375 239.1024932861328 71631.7421875 239.11410522460938 35281.8828125 334.3473815917969 40127.6875 350.3420715332031 54157.10546875 351.33758544921875 36920.734375 377.35308837890625 30167.33984375 396.34747314453125 203321.46875 430.3680419921875 348660.4375 445.39068603515625 31396.26171875 445.9389953613281 15762.4052734375 458.36328125 100718.109375 487.4010009765625 80798.6015625 489.38037109375 130220.53125 495.3046569824219 15661.73046875 515.3958129882812 16760.3203125 533.40625 1711071.125 550.1088256835938 15396.240234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX37 PEPMASS=469.399872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)28-22-25(31)29-26(23(2)3)27(32)33/h23,26H,4-22H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t26-/m0/s1 INCHIAUX=AOBWLNYTIOTHKH-SANMLTNESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX37 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX37 SCANS=4238 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00xr-9602000000-b8d46c0ce7949862a202 MS2_EXPLAINED_INTENSITY=0.9782 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 421700.0 57.05743408203125 24947.412109375 57.06991958618164 455868.75 67.05428314208984 188685.015625 69.0699234008789 125458.53125 71.0855712890625 348551.96875 72.080810546875 5607226.0 72.08334350585938 28937.17578125 81.0699234008789 207684.203125 82.45832061767578 20394.419921875 83.0855941772461 92437.46875 85.10121154785156 179392.828125 87.10147094726562 21460.44921875 88.90119171142578 19090.8828125 91.21392822265625 19596.828125 95.08560943603516 243586.40625 97.10126495361328 83107.1796875 109.10131072998047 126718.71875 112.0329360961914 19267.263671875 118.08639526367188 3968783.5 123.11701965332031 50076.30078125 125.13287353515625 26731.357421875 129.10238647460938 1078940.125 147.9872283935547 18797.033203125 157.09727478027344 138651.296875 171.72903442382812 23151.275390625 175.1078338623047 622165.8125 188.73635864257812 19740.701171875 193.90353393554688 19800.59375 196.7953643798828 21421.900390625 214.43093872070312 22986.712890625 215.84481811523438 19999.509765625 216.4774627685547 22280.732421875 269.64239501953125 22986.705078125 277.2893981933594 58212.44140625 295.29974365234375 396092.4375 296.3046569824219 24014.73828125 324.326416015625 639957.625 352.3212585449219 1185271.25 398.1312561035156 21764.4296875 457.23687744140625 22034.642578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX38 PEPMASS=587.427783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C32H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)37-28(20-26-22-33-24-35-26)31(40)38-29(32(41)42)21-27-23-34-25-36-27/h22-25,28-29H,2-21H2,1H3,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t28-,29-/m0/s1 INCHIAUX=GJYQPHFFKPPBRG-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX38 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX38 SCANS=2821 ADDUCT=[M+H]+ EXACTMASS=586.42065 FORMULA=C32H54N6O4 SPLASH=splash10-03di-2900120000-222aa1af0d08acd488e8 MS2_EXPLAINED_INTENSITY=0.8678 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.26878356933594 151570.875 64.65008544921875 130413.1875 65.26997375488281 672484.0 68.04949188232422 289342.78125 81.04481506347656 723732.5 82.05262756347656 406336.90625 83.06043243408203 7624630.5 83.4051513671875 114592.203125 83.40684509277344 118578.8046875 87.30309295654297 125105.125 93.0447998046875 5707532.5 95.06047058105469 3666595.5 95.08568572998047 122920.9609375 107.19538879394531 139000.390625 109.42546081542969 135731.015625 110.07131958007812 59454856.0 110.07608032226562 207657.3125 111.05538940429688 303691.15625 112.08717346191406 171436.984375 120.05570983886719 351761.4375 123.05537414550781 276112.03125 125.17371368408203 107460.671875 125.35585021972656 112962.6953125 128.91604614257812 113672.2578125 142.8066864013672 116082.25 156.07687377929688 24396508.0 166.97244262695312 114532.921875 197.5158233642578 116114.3046875 202.10890197753906 455790.25 214.10879516601562 147352.4375 235.4054718017578 111755.953125 247.1304168701172 151556.328125 252.2357940673828 104208.40625 258.0988464355469 313595.65625 259.4384460449219 116958.6171875 264.9827575683594 118153.671875 275.1252746582031 930269.0 293.1361083984375 170362.078125 312.8497314453125 117950.2265625 388.36895751953125 190173.71875 404.36370849609375 3427241.75 406.4606018066406 142498.25 432.35870361328125 8290158.5 450.3692321777344 1326726.875 464.7866516113281 112584.59375 525.4276733398438 215448.375 569.417724609375 3776733.75 587.3973388671875 297821.28125 587.4281616210938 15115127.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX39 PEPMASS=563.452934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H58N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(37)35-28(23-27-24-33-25-34-27)31(38)36-30(32(39)40)26(3)5-2/h24-26,28,30H,4-23H2,1-3H3,(H,33,34)(H,35,37)(H,36,38)(H,39,40)/t26-,28-,30-/m0/s1 INCHIAUX=SMGBOPDLODZTRY-DNCXPJJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX39 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX39 SCANS=4136 ADDUCT=[M+H]+ EXACTMASS=562.44581 FORMULA=C32H58N4O4 SPLASH=splash10-03di-2900020000-49ed0f17163015c57e1a MS2_EXPLAINED_INTENSITY=0.8246 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.606082916259766 2231690.0 68.04956817626953 546505.4375 69.06995391845703 1078793.0 70.34346008300781 340895.78125 81.04478454589844 1416384.5 82.05262756347656 561473.0 83.06040954589844 13521785.0 86.09645080566406 14139521.0 93.0447769165039 9114545.0 95.0604248046875 8148763.0 110.06633758544922 625597.9375 110.07135009765625 126118920.0 112.88787078857422 413920.46875 144.8677978515625 342692.75 146.94525146484375 335835.4375 156.07684326171875 67966368.0 158.40890502929688 409155.375 162.6853485107422 376328.6875 166.06114196777344 594059.6875 178.13392639160156 1040670.5625 178.53656005859375 359158.40625 223.15562438964844 1053251.875 225.37229919433594 328311.96875 234.12327575683594 465604.9375 251.15065002441406 939562.875 259.75592041015625 397284.84375 269.1607666015625 2669053.5 288.4148254394531 393012.25 297.3735046386719 371889.75 331.7781677246094 307725.15625 357.7081298828125 357162.78125 388.36859130859375 395344.1875 404.3638610839844 6401602.5 432.35858154296875 12369263.0 450.369384765625 579440.625 467.1135559082031 358214.1875 490.86077880859375 334642.59375 545.4425659179688 2694235.0 553.0357666015625 336186.625 563.4532470703125 48861680.0 564.4559326171875 790205.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3A PEPMASS=578.46344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H59N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(38)36-29(24-27-25-34-26-35-27)31(39)37-28(32(40)41)21-19-20-23-33/h25-26,28-29H,2-24,33H2,1H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=LLVNSDCNNLTOFV-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3A SCANS=2751 ADDUCT=[M+H]+ EXACTMASS=577.45671 FORMULA=C32H59N5O4 SPLASH=splash10-08i0-2900020000-d858c6b773b154901585 MS2_EXPLAINED_INTENSITY=0.8339 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.662330627441406 209991.46875 64.27395629882812 1687455.0 65.64224243164062 214585.265625 66.97103881835938 216240.078125 68.04955291748047 248380.09375 68.35195922851562 255724.6875 70.06522369384766 288169.21875 70.9568099975586 234825.21875 81.0447006225586 834063.75 83.06039428710938 6649417.5 83.33924102783203 241008.828125 84.08078002929688 30671826.0 86.68970489501953 237665.03125 93.04473876953125 4443931.5 95.0604248046875 5876107.0 101.10738372802734 520881.34375 107.03467559814453 216623.921875 110.0665054321289 245063.84375 110.06693267822266 361065.3125 110.07133483886719 77329976.0 110.07552337646484 440459.5625 110.07617950439453 377478.8125 110.08164978027344 269306.25 111.05528259277344 640674.3125 112.0758056640625 493802.96875 116.67069244384766 212016.125 122.8067626953125 243146.953125 129.1023406982422 9719408.0 156.0767822265625 69232456.0 156.08494567871094 329998.1875 157.08016967773438 260620.484375 170.9591522216797 266851.3125 176.1182098388672 398412.78125 185.5809783935547 220538.609375 212.5829315185547 258951.75 219.74395751953125 236301.546875 221.13970947265625 265487.78125 221.58436584472656 272572.53125 229.0840301513672 264275.1875 231.12413024902344 3274128.5 255.73818969726562 288768.84375 266.16064453125 356812.09375 273.97491455078125 241061.46875 284.1717834472656 756164.6875 298.881103515625 247228.9375 358.49664306640625 229394.640625 377.8287353515625 291685.15625 405.3837890625 802248.0 423.3944396972656 1065225.25 432.35833740234375 321503.5 441.40374755859375 298952.1875 495.6841735839844 234904.28125 533.6533813476562 242985.90625 542.442626953125 1250950.125 560.4529418945312 2424728.0 578.4639892578125 34247652.0 591.1751098632812 236664.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3B PEPMASS=581.409058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3B SCANS=2862 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03di-2900210000-cf7edfd6280a575812f0 MS2_EXPLAINED_INTENSITY=0.8745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.600059509277344 34155.58984375 63.1565055847168 15048.6806640625 64.60123443603516 309806.1875 66.03394317626953 20604.28515625 67.05425262451172 51338.01171875 68.04952239990234 262861.65625 69.0447769165039 62991.65625 69.06990051269531 27071.4453125 69.8952407836914 16784.775390625 71.08553314208984 65516.2578125 73.05360412597656 15400.751953125 81.04473114013672 595664.1875 81.06989288330078 47999.5703125 82.05252838134766 253438.6875 83.06036376953125 5529027.5 83.06324768066406 29749.3125 83.06351470947266 23125.716796875 83.08551025390625 25285.869140625 84.0443115234375 22354.185546875 84.080810546875 107155.640625 85.08404541015625 32225.30859375 85.10110473632812 51193.90625 85.7901840209961 14825.2587890625 87.02633666992188 26307.41015625 93.04472351074219 4424432.5 95.0604019165039 2008567.125 95.0855484008789 47657.171875 96.06378936767578 18952.279296875 101.91709899902344 15273.6669921875 102.08245849609375 14280.455078125 102.18750762939453 17450.55859375 104.05293273925781 66819.7421875 106.06511688232422 17873.296875 106.5093994140625 19571.34765625 109.06341552734375 33135.36328125 109.84297943115234 21401.80859375 110.04071807861328 84662.6953125 110.05040740966797 23901.28515625 110.05494689941406 22829.873046875 110.05805969238281 42608.96484375 110.06072998046875 35223.28125 110.0616683959961 30381.814453125 110.06340789794922 64754.484375 110.06474304199219 78039.46875 110.06639862060547 341863.71875 110.06689453125 353589.25 110.06842803955078 894317.75 110.0711441040039 52131540.0 110.07627868652344 276413.5625 110.0776138305664 131731.390625 110.07928466796875 72661.9296875 110.08013153076172 68357.125 110.08187866210938 34209.23046875 110.08316802978516 36632.16796875 110.08586883544922 22949.921875 110.09050750732422 21044.291015625 110.10053253173828 65501.74609375 110.10302734375 28898.46484375 110.30011749267578 31316.18359375 111.05535888671875 177389.046875 111.0682373046875 57038.390625 111.07474517822266 231188.828125 114.90110778808594 17444.681640625 118.50642395019531 17247.703125 120.80853271484375 17347.73828125 121.03974914550781 92281.671875 122.07144165039062 21180.546875 123.05542755126953 30103.845703125 124.22885131835938 19088.58203125 133.03184509277344 82381.609375 138.06631469726562 117324.9140625 139.0500030517578 23533.091796875 141.04815673828125 28407.23828125 148.08692932128906 267230.21875 150.05816650390625 28807.21484375 156.07679748535156 505564.34375 158.5099334716797 17095.05859375 166.0610809326172 27394.580078125 173.48867797851562 16381.0029296875 176.08203125 80645.84375 193.10841369628906 402389.53125 196.09005737304688 35349.828125 207.95704650878906 15752.513671875 221.10345458984375 22527.03515625 225.1517791748047 17073.521484375 241.11180114746094 36559.26953125 250.09841918945312 16307.9443359375 264.8836364746094 15479.052734375 269.1067810058594 256520.234375 287.1173400878906 876269.25 287.6984558105469 18228.3359375 342.55987548828125 15963.708984375 379.0047607421875 19392.486328125 388.3686218261719 223121.875 404.363525390625 5563078.5 405.3669128417969 71553.3203125 406.369384765625 21050.705078125 424.3093566894531 19041.4609375 431.37353515625 21376.29296875 432.3202819824219 40726.1484375 432.3583679199219 9571629.0 433.3619079589844 111833.8359375 450.3690185546875 523020.0625 563.3989868164062 597262.5 571.8988037109375 15698.5029296875 579.8331909179688 19160.80078125 581.409423828125 8287162.5 581.471435546875 158281.09375 581.5056762695312 32436.150390625 582.413330078125 121124.359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3C PEPMASS=581.409135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3C SCANS=1368 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03fr-2903020000-6b6e6a6591cca7a3a67a MS2_EXPLAINED_INTENSITY=0.9431 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.54668426513672 2807.066162109375 64.17044067382812 2842.523193359375 68.04949951171875 3279.5810546875 81.04471588134766 9436.658203125 83.06037902832031 80478.8125 84.04434967041016 4524.14501953125 89.05974578857422 3559.047607421875 89.24161529541016 3273.6376953125 91.05420684814453 6383.89404296875 93.04476928710938 51367.2421875 95.06040954589844 25212.95703125 96.92829132080078 2831.111083984375 109.29925537109375 2892.382568359375 110.07136535644531 621063.4375 112.37689971923828 2808.326904296875 126.19661712646484 2944.672607421875 129.12582397460938 3224.5078125 137.3313446044922 3068.8408203125 138.0552520751953 2794.928955078125 147.84906005859375 3360.81787109375 148.08697509765625 3445.03662109375 148.36651611328125 2957.059326171875 156.07684326171875 5352.83544921875 157.78668212890625 3264.515869140625 161.78573608398438 3171.19384765625 175.87815856933594 3136.265625 212.3463897705078 2914.914794921875 213.93357849121094 2918.001953125 227.902587890625 2780.51513671875 233.27902221679688 3207.12451171875 244.13844299316406 2828.916748046875 269.10687255859375 3231.02685546875 287.11785888671875 6536.365234375 294.4928894042969 2770.894287109375 324.52593994140625 2970.081787109375 332.4326477050781 3207.0322265625 348.3009948730469 58127.57421875 376.2959899902344 162928.578125 405.94287109375 3230.72265625 433.5354309082031 3306.097412109375 477.3436584472656 20041.078125 507.3370056152344 4923.4501953125 510.041748046875 3133.990478515625 525.3469848632812 182208.640625 581.365234375 6469.20849609375 595.1511840820312 3064.887451171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3D PEPMASS=581.40963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H56N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)34-28(23-26-24-32-25-33-26)30(37)35-27(31(38)39)21-22-40-2/h24-25,27-28H,3-23H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=YOBQTCSFSUYYCC-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3D SCANS=3872 ADDUCT=[M+H]+ EXACTMASS=580.40223 FORMULA=C31H56N4O4S SPLASH=splash10-03e9-2900310000-ea126c10d38d27b96a35 MS2_EXPLAINED_INTENSITY=0.8649 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.6012191772461 115642.234375 66.0339584350586 18297.25390625 66.15904998779297 16949.330078125 66.71642303466797 15929.880859375 68.049560546875 78193.0546875 75.55805206298828 17154.001953125 75.6812973022461 17297.2265625 81.04479217529297 129888.75 82.0525894165039 44702.48046875 83.05868530273438 25375.234375 83.06043243408203 1740983.25 83.06208801269531 11636.0439453125 83.06270599365234 29896.2578125 86.67462921142578 17299.744140625 90.01766967773438 17926.251953125 93.0447998046875 1331311.25 95.06047821044922 576247.8125 96.71308898925781 16694.95703125 110.06614685058594 70891.671875 110.07122039794922 12660454.0 110.07626342773438 30823.96484375 110.07754516601562 36332.1953125 111.05538177490234 41053.9453125 111.07476043701172 43334.4453125 111.74742889404297 18370.99609375 113.60347747802734 15548.1708984375 115.93853759765625 15967.8759765625 115.98792266845703 16880.125 121.039794921875 24568.208984375 122.69213104248047 18471.701171875 136.07589721679688 17775.181640625 136.360595703125 16045.271484375 136.71408081054688 17276.677734375 138.0663299560547 40002.8046875 143.9087677001953 15586.7919921875 147.9129638671875 16087.369140625 148.0870361328125 89117.359375 152.60813903808594 18284.546875 156.07693481445312 128165.390625 174.24502563476562 15303.1181640625 175.06202697753906 18189.98046875 176.08212280273438 26777.677734375 183.15309143066406 19216.234375 193.10867309570312 117444.1171875 199.90782165527344 13319.27734375 205.17965698242188 15396.4560546875 255.6270751953125 18769.357421875 269.10687255859375 63785.82421875 287.1175231933594 284290.9375 333.3390808105469 18228.486328125 388.3682556152344 43998.33984375 404.3454895019531 16878.455078125 404.3638000488281 1579095.5 405.367431640625 20002.78515625 426.0921325683594 16133.7568359375 432.3587951660156 2896993.5 433.36199951171875 59533.59765625 438.5473327636719 15477.5556640625 450.3695983886719 126594.703125 467.1166687011719 16212.3271484375 470.1971740722656 19418.541015625 475.76849365234375 17997.228515625 535.6968994140625 17199.876953125 548.3961791992188 16241.52734375 563.3992919921875 188014.125 565.1193237304688 19151.71875 570.0233154296875 17950.619140625 581.409912109375 2640375.75 582.4124755859375 48415.7890625 597.0066528320312 15316.3330078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3E PEPMASS=597.436766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(40)38-31(26-30-27-36-28-37-30)34(41)39-32(35(42)43)25-29-22-19-18-20-23-29/h18-20,22-23,27-28,31-32H,2-17,21,24-26H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=PRIFJDJPRRMJPZ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3E SCANS=4071 ADDUCT=[M+H]+ EXACTMASS=596.43016 FORMULA=C35H56N4O4 SPLASH=splash10-03di-1900120000-b885b3c1a4524eeb67f5 MS2_EXPLAINED_INTENSITY=0.833 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.2585678100586 253637.046875 66.38211822509766 1867133.75 68.04951477050781 318201.90625 69.79670715332031 251160.828125 70.06517028808594 5842481.5 71.0855941772461 320305.15625 81.04473876953125 811069.5 82.05261993408203 891895.5625 83.0604019165039 12069405.0 83.06202697753906 473768.34375 85.92017364501953 247979.484375 89.41236877441406 250823.921875 91.05423736572266 290023.15625 93.04476165771484 8182269.0 93.06991577148438 468753.78125 95.06041717529297 5899104.5 103.05431365966797 2261681.75 109.3552474975586 258098.265625 110.06610870361328 421003.3125 110.07131958007812 110350632.0 110.07582092285156 365252.0625 112.08714294433594 273815.46875 115.6370620727539 223612.921875 120.08088684082031 22236924.0 120.08491516113281 369792.375 122.53762817382812 249048.34375 129.1513214111328 231958.53125 130.0652313232422 261327.828125 142.19874572753906 303346.59375 156.07681274414062 50616924.0 160.12619018554688 297496.0 166.0610809326172 360905.625 194.1628875732422 268429.96875 198.5239715576172 265097.90625 212.11849975585938 1065010.5 239.13092041015625 251352.984375 257.1398620605469 597503.4375 259.33416748046875 263927.125 285.134521484375 1408742.0 298.6484680175781 262852.625 303.1451721191406 1909125.625 320.8671875 271809.0625 327.4803466796875 308814.75 330.6226806640625 298107.0625 331.1275634765625 269244.125 364.35797119140625 757675.875 388.368896484375 377069.78125 392.35308837890625 690795.9375 404.36358642578125 8098336.0 432.35858154296875 12139987.0 432.38763427734375 335994.09375 450.3692932128906 535504.375 495.7209777832031 250701.375 535.43701171875 487806.65625 579.4271240234375 2328164.0 586.1588134765625 281953.5 597.4375 41925616.0 597.7412719726562 273671.0625 613.2959594726562 249489.640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3F PEPMASS=597.437382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(40)38-31(26-30-27-36-28-37-30)34(41)39-32(35(42)43)25-29-22-19-18-20-23-29/h18-20,22-23,27-28,31-32H,2-17,21,24-26H2,1H3,(H,36,37)(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=PRIFJDJPRRMJPZ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3F SCANS=3802 ADDUCT=[M+H]+ EXACTMASS=596.43016 FORMULA=C35H56N4O4 SPLASH=splash10-03di-3900320000-52331d55a78c6da433d8 MS2_EXPLAINED_INTENSITY=0.8558 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.380859375 22164.146484375 66.38208770751953 120250.703125 67.05426025390625 21163.70703125 68.04952239990234 85608.0078125 69.3696060180664 16540.01171875 70.06515502929688 162797.0 81.04473876953125 185306.734375 81.06986236572266 16359.0634765625 81.2516860961914 15434.2509765625 82.05253601074219 50972.3359375 82.76994323730469 13389.10546875 83.06039428710938 1677904.125 84.08075714111328 56549.34765625 86.23583984375 13481.1640625 87.9698486328125 14256.9814453125 89.69576263427734 16338.388671875 90.41678619384766 15093.8671875 91.67845916748047 14907.4990234375 93.04476165771484 1214180.25 93.04749298095703 25003.435546875 95.05850982666016 24821.33203125 95.06041717529297 468799.9375 95.08558654785156 19221.208984375 110.04037475585938 23925.83203125 110.04283142089844 14361.6611328125 110.06607055664062 28924.984375 110.07118225097656 11130256.0 110.07624053955078 53737.2734375 110.07759857177734 20199.892578125 110.07874298095703 22540.494140625 110.1008529663086 16575.81640625 111.05534362792969 55668.3984375 111.07465362548828 54442.22265625 116.07057189941406 23646.658203125 120.08086395263672 95519.171875 120.50517272949219 15903.908203125 121.03981018066406 21930.1875 128.731201171875 15564.4677734375 130.06507873535156 25190.537109375 131.04920959472656 17153.515625 138.06625366210938 21034.138671875 145.8966522216797 17655.173828125 151.64170837402344 15913.8203125 156.0767822265625 130076.5859375 166.06100463867188 19869.849609375 174.64334106445312 14999.7763671875 181.50840759277344 15762.2822265625 212.1182098388672 84253.515625 231.856689453125 15173.2763671875 243.03952026367188 14576.4287109375 255.97555541992188 14591.7041015625 257.1397705078125 51760.375 285.1346435546875 57043.60546875 303.1454162597656 253055.140625 311.6875305175781 14428.7373046875 337.9716796875 16696.267578125 349.7883605957031 16002.94921875 388.3686828613281 42600.47265625 404.3458557128906 29256.533203125 404.3636169433594 1507235.5 405.3666687011719 41447.01171875 411.3140869140625 17417.37109375 421.3038635253906 15288.857421875 421.5855407714844 17326.30078125 432.3585510253906 2929862.5 433.3623046875 24999.556640625 450.36895751953125 177976.078125 469.4326477050781 17934.046875 579.4271240234375 226315.28125 597.4375 2572050.0 597.5074462890625 133405.71875 598.442138671875 45412.55859375 609.8603515625 17042.138671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3G PEPMASS=547.421493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3G SCANS=3886 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9101050000-dd5c308c8190aa5b3963 MS2_EXPLAINED_INTENSITY=0.674 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82481384277344 2660317.0 66.00004577636719 289022.25 68.049560546875 798554.5 69.18299865722656 251594.90625 70.06514739990234 96814400.0 70.06748962402344 593245.875 76.02153778076172 449342.9375 83.00057983398438 272777.96875 83.06038665771484 465210.0625 93.0447006225586 338873.96875 95.06045532226562 1294323.625 95.0854721069336 344767.84375 96.2691421508789 236369.875 99.86775970458984 281253.3125 103.44645690917969 271358.75 110.07139587402344 12559529.0 127.11954498291016 268226.21875 134.62527465820312 230944.015625 156.0768585205078 6305014.0 162.10272216796875 827686.375 166.06143188476562 430206.5625 207.12384033203125 539441.4375 227.3867950439453 318235.25 234.39520263671875 234238.296875 235.11923217773438 2289260.0 247.99142456054688 257562.375 249.47982788085938 251379.640625 253.12973022460938 1755616.75 256.49053955078125 289669.40625 333.4745788574219 300442.40625 340.406982421875 260879.9375 364.3575439453125 5539222.0 391.5214538574219 255824.734375 392.3525695800781 6983502.0 436.511474609375 245897.1875 485.42138671875 400518.21875 529.4119262695312 2790457.0 547.4219970703125 60500572.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3H PEPMASS=547.42172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h24-25,27-28H,2-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=NWYUSWIRMOBHTD-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3H SCANS=3716 ADDUCT=[M+H]+ EXACTMASS=546.41451 FORMULA=C31H54N4O4 SPLASH=splash10-00dj-9101040000-8ecd63c6b22d7cad278b MS2_EXPLAINED_INTENSITY=0.6919 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.82481002807617 624419.9375 61.29708480834961 70630.84375 62.097930908203125 67284.7734375 65.50447082519531 70750.0625 67.05431365966797 101729.0234375 67.9673843383789 59786.5859375 68.04952239990234 152768.125 68.87350463867188 60723.34375 69.31704711914062 62579.22265625 70.06240844726562 91269.640625 70.06275939941406 82670.34375 70.06513214111328 24733516.0 70.06841278076172 70886.078125 70.72132110595703 58107.9140625 71.08553314208984 88545.484375 73.63788604736328 62421.05078125 74.06009674072266 69356.8984375 76.02548217773438 64259.8359375 76.7759017944336 56168.1171875 83.06040954589844 122844.8046875 83.08562469482422 99898.953125 92.10760498046875 76411.484375 93.04490661621094 86695.703125 95.06044006347656 258782.734375 95.08538818359375 91019.4375 110.07138061523438 3626960.5 110.0733871459961 50329.58984375 110.07389831542969 90828.484375 114.70722961425781 62710.44921875 119.6983413696289 62002.18359375 125.55316162109375 65534.22265625 138.06625366210938 78073.9453125 143.5972137451172 57141.16796875 156.07687377929688 1502434.5 162.10260009765625 105127.4453125 166.06129455566406 99905.4921875 174.2332763671875 60690.31640625 181.73138427734375 69128.5234375 207.12399291992188 90736.703125 235.11904907226562 620567.0625 248.920166015625 69363.2109375 253.129638671875 359584.375 305.77911376953125 66122.7265625 316.4989013671875 75695.09375 364.3575134277344 2019181.875 392.3525085449219 2136381.25 437.76922607421875 72768.1953125 485.42156982421875 89049.421875 506.7961730957031 65691.21875 529.4113159179688 799705.5 547.421875 14127870.0 548.424560546875 123277.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3I PEPMASS=533.405894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3I SCANS=4038 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01q9-5901060000-e44aa53ddba3211e6a79 MS2_EXPLAINED_INTENSITY=0.7093 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.53310775756836 5934.943359375 57.03355407714844 11118.1611328125 57.0699348449707 30960.6171875 57.87361145019531 6096.51611328125 58.06515884399414 17945.779296875 59.26751708984375 81580.0625 60.70115661621094 5344.2109375 67.04171752929688 7764.0234375 67.05427551269531 13671.4052734375 67.3680648803711 5982.185546875 68.04950714111328 59894.5546875 69.01085662841797 6140.53662109375 69.03350067138672 17633.73046875 69.0447769165039 16180.123046875 69.0699462890625 14296.537109375 71.08558654785156 21119.138671875 72.06819915771484 6264.54736328125 73.07613372802734 6846.4375 74.06010437011719 23098.23828125 74.19605255126953 7021.7626953125 75.04407501220703 7901.0595703125 76.58761596679688 6346.93115234375 81.04478454589844 43919.07421875 81.06987762451172 27536.736328125 82.05260467529297 25066.453125 82.06521606445312 11252.693359375 83.06041717529297 267553.4375 83.06202697753906 10695.8798828125 83.8354263305664 6333.5107421875 84.0444107055664 33409.78125 85.07601165771484 11678.44921875 85.10123443603516 15929.5185546875 86.07097625732422 5695.8916015625 93.04479217529297 114707.0234375 94.06520080566406 15059.25390625 95.06044006347656 758704.125 95.08555603027344 14582.2490234375 96.06387329101562 5803.22802734375 97.10122680664062 10504.0224609375 99.61326599121094 6072.349609375 102.05017852783203 5762.10205078125 102.05493927001953 11158.103515625 108.05575561523438 60778.22265625 109.03978729248047 12889.9501953125 109.06356048583984 21611.2421875 109.07611846923828 29007.978515625 109.10124969482422 8310.56640625 110.07138061523438 1419668.5 112.07572937011719 7290.22900390625 118.04024505615234 6505.55126953125 121.07611846923828 29699.203125 131.06045532226562 7714.66943359375 136.05067443847656 182191.96875 136.07589721679688 12041.359375 136.08705139160156 71114.8984375 138.06617736816406 13622.1689453125 138.10269165039062 246860.265625 148.0870819091797 69310.53125 150.10255432128906 32672.865234375 156.07266235351562 9654.7685546875 156.07687377929688 346437.25 165.11349487304688 6455.7998046875 167.1293487548828 7325.9541015625 176.08187866210938 50418.2890625 177.11363220214844 10533.05859375 182.05616760253906 33359.9921875 182.09251403808594 95325.359375 193.10850524902344 35169.63671875 196.07176208496094 8346.1259765625 196.81936645507812 6045.70166015625 204.0769500732422 35596.015625 221.1034393310547 22189.654296875 234.1766815185547 6050.31591796875 239.1138916015625 30789.796875 334.3470764160156 24155.158203125 335.985595703125 6891.203125 337.972900390625 6659.23974609375 340.1502990722656 6164.51708984375 349.3581237792969 9515.66015625 350.34173583984375 77138.609375 351.33697509765625 34200.0546875 377.352783203125 26603.6640625 396.3474426269531 227374.53125 423.49603271484375 6706.5302734375 436.0768737792969 6705.412109375 445.3904724121094 43190.7734375 447.0058898925781 7107.55810546875 468.1045837402344 6746.40673828125 469.3915710449219 6243.5986328125 487.40087890625 84305.0859375 489.3797302246094 149349.15625 515.395751953125 39874.33984375 533.4063720703125 1930606.0 534.40966796875 23748.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3J PEPMASS=533.406007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3J SCANS=3984 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01qa-5901050000-c79f32712674bbbcada6 MS2_EXPLAINED_INTENSITY=0.7334 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06992721557617 29954.267578125 58.065181732177734 15337.1142578125 59.26752471923828 62859.70703125 67.0543212890625 13793.44921875 68.04951477050781 35331.30078125 69.03355407714844 16040.662109375 69.04475402832031 8191.8310546875 69.0699691772461 10895.5947265625 70.06521606445312 12198.02734375 70.8927230834961 5486.78173828125 71.08555603027344 21284.611328125 74.06004333496094 11122.2685546875 75.04409790039062 13136.9833984375 81.04476165771484 46405.46484375 81.06982421875 13225.1328125 82.05256652832031 19352.109375 83.06041717529297 219566.875 83.06201171875 10480.986328125 83.08546447753906 6356.5771484375 84.04444885253906 9751.2177734375 85.10114288330078 12145.5478515625 86.65719604492188 6214.744140625 89.05986785888672 7091.69482421875 91.40949249267578 5723.40185546875 93.04478454589844 105164.25 95.06044006347656 651898.75 95.06255340576172 13488.44140625 95.0644760131836 7344.861328125 95.08562469482422 18387.904296875 97.10127258300781 6281.65576171875 102.05500793457031 14022.5439453125 107.06060028076172 5455.78271484375 108.05574035644531 61923.7421875 109.06352996826172 25057.60546875 109.0760726928711 10388.0341796875 109.10140228271484 6687.69921875 110.07138061523438 1204457.75 110.07637023925781 8190.3818359375 111.05548095703125 9552.2099609375 111.09150695800781 6490.7080078125 112.08712768554688 6235.9423828125 113.0711669921875 6440.384765625 119.06053161621094 9416.529296875 120.0810546875 7425.0791015625 121.07615661621094 23177.263671875 132.01791381835938 5688.60009765625 135.6337890625 5513.8984375 136.05067443847656 161979.203125 136.0758819580078 21184.3125 136.08705139160156 40035.00390625 138.06640625 8690.9375 138.10269165039062 220474.59375 138.10623168945312 5783.009765625 139.08639526367188 4845.62939453125 148.08700561523438 61930.16796875 150.06631469726562 7065.84814453125 150.10263061523438 22066.03515625 156.07687377929688 280043.78125 156.0811004638672 10140.3271484375 164.29730224609375 5539.0595703125 176.08187866210938 40949.6171875 177.1134033203125 7157.30712890625 182.05599975585938 25674.78125 182.0813446044922 14486.076171875 182.0926055908203 68405.484375 193.10842895507812 42676.171875 196.07179260253906 10213.060546875 204.07701110839844 22213.29296875 221.10377502441406 16958.193359375 239.114013671875 22466.310546875 241.94827270507812 5554.4619140625 321.0029296875 5137.8427734375 322.3472595214844 8846.3798828125 334.34747314453125 13503.6259765625 338.2020568847656 5632.7685546875 349.3575134277344 12997.02734375 350.34185791015625 66867.6796875 351.33648681640625 27764.49609375 367.2834777832031 5245.935546875 377.3526916503906 12340.23046875 396.34747314453125 179869.59375 441.3948669433594 6399.470703125 443.1612548828125 5450.2333984375 445.3901062011719 30120.15234375 454.8401184082031 5593.73291015625 471.40570068359375 7597.8671875 487.4010314941406 61648.2109375 489.380126953125 118162.9921875 509.61322021484375 5946.60400390625 515.3961181640625 25928.7890625 533.4063110351562 1418274.75 534.4093627929688 22886.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3K PEPMASS=533.406189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Thr (known isomers: 1; isobaric peaks in run: 3) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(36)33-26(21-25-22-31-23-32-25)29(37)34-28(24(2)35)30(38)39/h22-24,26,28,35H,3-21H2,1-2H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t24-,26+,28+/m1/s1 INCHIAUX=FJPDQRJGCABESW-XDIPAPSNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3K SCANS=3834 ADDUCT=[M-H2O+H]+ EXACTMASS=550.40942 FORMULA=C30H54N4O5 SPLASH=splash10-01qa-5901040000-84262dc2ace3914791b1 MS2_EXPLAINED_INTENSITY=0.7522 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069950103759766 49556.1640625 58.065208435058594 14850.1826171875 58.159461975097656 5937.5439453125 59.267547607421875 66596.125 67.0543212890625 13694.041015625 68.0495376586914 46953.38671875 69.03357696533203 18819.365234375 69.04478454589844 10700.22265625 69.06991577148438 16301.4619140625 69.57076263427734 5945.728515625 70.06514739990234 7326.8427734375 70.20703125 5962.22802734375 70.95008087158203 6026.185546875 71.0855941772461 38662.91015625 72.9317398071289 7076.681640625 73.02849578857422 26770.201171875 74.06009674072266 11122.1376953125 78.02130889892578 5898.63134765625 81.04483795166016 49964.3125 81.06995391845703 21148.298828125 81.66704559326172 5801.55810546875 82.0526123046875 25475.916015625 83.06044006347656 203540.046875 83.55178833007812 6137.205078125 84.04448699951172 21302.21875 84.08084106445312 5776.03369140625 85.0760726928711 7465.02880859375 85.10135650634766 14803.6142578125 85.23489379882812 5606.28466796875 87.04400634765625 11718.1689453125 88.16888427734375 6540.01708984375 88.38139343261719 5952.669921875 89.05976867675781 38674.33984375 91.05429077148438 94135.796875 93.0447998046875 107673.734375 93.06998443603516 6891.7666015625 94.06522369384766 11331.1025390625 95.06046295166016 676264.6875 95.08560180664062 19741.560546875 96.08100891113281 7380.59228515625 100.10868072509766 6574.3515625 102.46063995361328 6325.181640625 108.0557861328125 57496.97265625 109.06359100341797 22240.291015625 109.07623291015625 17851.486328125 110.07141876220703 1305444.625 111.0554428100586 12243.0595703125 112.0759048461914 12073.7783203125 119.04931640625 58952.9609375 120.05574035644531 7714.24951171875 121.076171875 22351.0625 122.0716552734375 8027.693359375 124.1123275756836 6245.72998046875 133.07608032226562 8323.31640625 133.0861358642578 25843.693359375 136.05067443847656 157204.3125 136.0758514404297 328412.625 136.0870361328125 67600.71875 136.25912475585938 7656.80859375 138.10272216796875 255004.796875 139.10598754882812 6952.16455078125 141.2612762451172 6200.30029296875 148.08702087402344 76714.640625 148.98655700683594 6879.1455078125 150.1025848388672 22367.82421875 156.07266235351562 6776.494140625 156.076904296875 310302.65625 159.05548095703125 6706.92822265625 176.0820770263672 45398.61328125 177.11293029785156 17658.833984375 182.02755737304688 6761.67431640625 182.0562286376953 27900.765625 182.09259033203125 71096.6171875 193.10891723632812 31570.20703125 196.07183837890625 12664.8837890625 201.432373046875 7151.564453125 204.0768585205078 40509.9375 205.40867614746094 6365.55322265625 221.1035919189453 6462.48291015625 239.1141357421875 23870.701171875 243.1405487060547 5980.68505859375 247.74545288085938 5683.6337890625 250.50286865234375 6498.01318359375 254.2595977783203 6022.81640625 263.7576599121094 5944.69873046875 322.3478698730469 8622.0185546875 334.34698486328125 29027.591796875 349.358154296875 11470.1357421875 350.34197998046875 62217.4375 351.33740234375 18645.755859375 377.3526611328125 16101.041015625 378.3360595703125 6563.083984375 396.3476257324219 194125.765625 421.2450866699219 6560.18603515625 430.3685302734375 22743.51953125 441.3958740234375 10675.287109375 443.3752746582031 9048.2041015625 445.390625 29372.703125 458.3636169433594 18959.33203125 463.0465087890625 6548.65234375 471.3727722167969 7991.07177734375 487.40118408203125 81680.25 489.35772705078125 7655.98193359375 489.3804626464844 126547.8203125 515.375 8040.3271484375 515.3966674804688 37208.62109375 533.3544311523438 9688.4755859375 533.3628540039062 12687.59765625 533.406494140625 1512695.625 534.40966796875 19635.93359375 556.9756469726562 6360.572265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3L PEPMASS=636.448272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H57N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(43)41-33(25-30-27-38-28-40-30)36(44)42-34(37(45)46)24-29-26-39-32-22-20-19-21-31(29)32/h19-22,26-28,33-34,39H,2-18,23-25H2,1H3,(H,38,40)(H,41,43)(H,42,44)(H,45,46)/t33-,34-/m0/s1 INCHIAUX=MWTGSOSMHGUTIJ-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3L SCANS=3887 ADDUCT=[M+H]+ EXACTMASS=635.44106 FORMULA=C37H57N5O4 SPLASH=splash10-0bt9-1900001000-5fd8c6c1f8d98fd070c2 MS2_EXPLAINED_INTENSITY=0.8392 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.04944610595703 86017.7109375 70.7166976928711 463988.5625 78.00468444824219 74205.6875 81.04476165771484 215566.359375 81.06991577148438 133183.046875 82.05262756347656 229008.78125 83.06041717529297 2685490.25 88.51622772216797 79847.578125 93.0447998046875 1882821.75 93.22760009765625 79954.7734375 95.06043243408203 1659060.125 95.08558654785156 106039.3671875 95.58210754394531 86316.75 101.82366943359375 68594.4375 106.83171081542969 77519.671875 110.06645965576172 86403.96875 110.06694030761719 87063.734375 110.07138061523438 23914804.0 110.71161651611328 90340.703125 111.05545043945312 157231.703125 114.26235961914062 78767.21875 115.05428314208984 235714.0 117.05750274658203 237403.375 118.06534576416016 170730.40625 122.07157897949219 115287.2734375 130.06529235839844 1452255.875 130.068359375 95154.09375 132.0809326171875 2570315.75 140.60232543945312 67215.875 142.06520080566406 617453.9375 144.0809783935547 139898.75 146.06015014648438 230377.734375 147.68788146972656 71699.1015625 149.63832092285156 74562.9375 153.21929931640625 75629.375 156.0768585205078 18362020.0 157.0802764892578 108234.6171875 158.08395385742188 93028.59375 159.08738708496094 165581.9375 159.091796875 5948812.5 160.07586669921875 452110.96875 160.565673828125 83597.546875 169.0762176513672 170637.140625 170.06021118164062 865683.1875 187.08697509765625 178085.796875 188.0707244873047 160816.203125 192.5587158203125 67140.09375 196.07177734375 190278.53125 224.11865234375 102601.6953125 240.22708129882812 80339.1015625 267.36737060546875 77753.5703125 296.1504211425781 91709.546875 323.7486572265625 71137.8984375 324.1453552246094 164959.375 325.1300354003906 195687.84375 342.1560974121094 392682.59375 346.46051025390625 77755.421875 351.3365478515625 116537.265625 380.10028076171875 77553.6484375 404.3638610839844 679519.375 418.5218200683594 81968.3984375 432.3587646484375 1505366.5 453.384521484375 321768.8125 457.10308837890625 78200.984375 481.3790588378906 138951.484375 523.5406494140625 82890.1875 575.7366943359375 76033.5625 618.4380493164062 469361.5 636.448486328125 10111315.0 637.4506225585938 403858.28125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3M PEPMASS=549.43689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(36)34-27(22-26-23-32-24-33-26)30(37)35-29(25(2)3)31(38)39/h23-25,27,29H,4-22H2,1-3H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,29-/m0/s1 INCHIAUX=ZJXWRXICVSPLLX-YTMVLYRLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3M SCANS=3966 ADDUCT=[M+H]+ EXACTMASS=548.43016 FORMULA=C31H56N4O4 SPLASH=splash10-08fr-2900020000-886fbb88e71f7562733b MS2_EXPLAINED_INTENSITY=0.8052 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.128990173339844 282416.59375 61.048789978027344 1716922.0 62.24611282348633 269528.1875 70.0652084350586 473739.625 72.08081817626953 18057460.0 73.20611572265625 225509.984375 80.59777069091797 266813.125 81.04471588134766 458863.28125 82.05258178710938 700775.625 83.06041717529297 5733725.0 89.97794342041016 283005.875 93.04479217529297 4309805.0 95.06045532226562 5627767.5 99.67123413085938 282532.34375 104.70404052734375 265939.5 110.06632995605469 324187.4375 110.07138061523438 76022120.0 111.05549621582031 413406.28125 115.3580322265625 226971.46875 115.54562377929688 250780.703125 124.73097229003906 262958.96875 125.00482177734375 334471.8125 130.48143005371094 251334.765625 138.0662841796875 403624.21875 143.39547729492188 243992.078125 145.13067626953125 291972.34375 156.07684326171875 66637184.0 156.0882568359375 235529.359375 158.23802185058594 271523.6875 164.11846923828125 292161.25 166.0611572265625 824040.9375 168.8215789794922 266360.75 180.6904754638672 260976.09375 183.00616455078125 245821.296875 208.33197021484375 300019.8125 237.13487243652344 766485.0625 255.14559936523438 1176129.875 314.26995849609375 252647.46875 376.3179016113281 244662.125 393.385009765625 396203.625 404.3636474609375 514399.09375 431.660400390625 296947.15625 432.35882568359375 1366135.375 487.4377746582031 459828.75 531.4271240234375 2062917.5 543.9448852539062 241408.875 549.4376831054688 37987520.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3N PEPMASS=539.478271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3N SCANS=4961 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9000100000-1f13251cbfd485879b01 MS2_EXPLAINED_INTENSITY=0.9626 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.67855072021484 26010.21875 69.0699234008789 305752.1875 70.0651626586914 207724.140625 71.06855010986328 69023.6015625 71.08556365966797 56623.765625 77.05582427978516 28249.8828125 77.80633544921875 27811.87109375 78.43302154541016 23352.009765625 79.6037826538086 26925.16796875 81.06987762451172 34419.4296875 81.18829345703125 22984.888671875 82.75137329101562 23542.787109375 83.08562469482422 37328.51953125 86.09210968017578 21958.55859375 86.09285736083984 26440.4453125 86.09638214111328 14412673.0 86.09993743896484 37075.609375 87.09980773925781 34553.734375 89.629150390625 26772.63671875 91.13805389404297 29433.578125 95.08553314208984 63065.1640625 105.197021484375 25766.541015625 112.4622802734375 23895.033203125 132.09878540039062 43601.64453125 132.10205078125 1170700.75 139.92117309570312 23479.732421875 142.8229217529297 23147.22265625 143.03115844726562 28181.099609375 151.3417510986328 27277.697265625 163.7044219970703 28140.677734375 186.7481231689453 25256.169921875 199.18067932128906 56380.08984375 212.95477294921875 26232.232421875 245.1863250732422 112289.484375 255.18800354003906 25541.087890625 303.3471984863281 25305.46875 361.0284729003906 22701.279296875 380.3889465332031 1665100.0 408.3837890625 1743454.25 440.7054138183594 25846.482421875 452.21392822265625 22515.14453125 553.6724243164062 24715.470703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3O PEPMASS=539.478085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3O SCANS=5011 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001100000-f8524370477b34447ee9 MS2_EXPLAINED_INTENSITY=0.9527 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.45815658569336 51350.04296875 62.86205291748047 52307.8515625 65.95978546142578 46026.5703125 67.05429077148438 86442.21875 67.47562408447266 51518.5 68.25724029541016 62833.96875 69.0699462890625 963464.25 69.72515106201172 54275.71875 73.8548355102539 52856.41015625 76.8454360961914 48672.41015625 76.91691589355469 52854.390625 80.8360366821289 52620.84375 81.06989288330078 67671.7734375 85.10123443603516 87583.65625 86.09275817871094 74100.0546875 86.09644317626953 24991842.0 86.09954833984375 85483.53125 86.10074615478516 59775.68359375 87.09980010986328 73963.1015625 87.72962951660156 48721.44921875 88.4340591430664 49063.98828125 88.92101287841797 47899.0625 94.75196075439453 54583.7578125 95.08570098876953 59444.94140625 97.10135650634766 65557.8515625 132.10206604003906 1493919.0 133.29898071289062 49961.76171875 134.80557250976562 52989.5234375 173.8267059326172 53582.6640625 192.86300659179688 54039.515625 199.1806640625 85530.3125 245.1864013671875 121469.3828125 336.98297119140625 56166.95703125 348.8009033203125 54269.97265625 380.3888854980469 3104962.25 408.3839416503906 2768889.75 408.4014587402344 122671.9765625 408.82623291015625 51531.70703125 448.91741943359375 55343.00390625 469.9242248535156 55935.12890625 501.7651062011719 55696.44140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3P PEPMASS=539.478418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3P SCANS=5061 ADDUCT=[M+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-000i-9001000000-450dbd79100078877d53 MS2_EXPLAINED_INTENSITY=0.9574 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06523513793945 55967.296875 59.1695671081543 44030.9765625 61.524658203125 40670.70703125 67.05428314208984 50048.3359375 69.06866455078125 46422.3515625 69.06993865966797 1852066.375 69.94268798828125 47451.671875 71.08560180664062 73047.296875 73.85677337646484 41142.64453125 76.2966537475586 39786.8984375 78.85690307617188 41626.1171875 86.09254455566406 54089.6328125 86.09645080566406 17616610.0 86.09963989257812 100894.9921875 87.0998306274414 50539.359375 89.69161224365234 41352.125 91.9150619506836 39978.64453125 92.85929107666016 49183.03515625 94.67874145507812 37571.9765625 95.08554077148438 81674.3125 111.40426635742188 41344.29296875 127.1570816040039 42021.5703125 128.28045654296875 40774.80859375 129.95945739746094 38839.38671875 132.10205078125 744180.5625 134.14830017089844 39722.26171875 164.4542999267578 52609.640625 201.13916015625 41979.546875 235.26051330566406 40683.3671875 245.186279296875 70354.5859375 263.2281494140625 45350.64453125 380.3889465332031 2569341.5 408.3839111328125 1798863.0 478.9952697753906 47090.0 544.2578735351562 48073.60546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3Q PEPMASS=556.504761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C32H62N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)33-29(26(4)7-2)31(36)34-30(32(37)38)27(5)8-3/h26-27,29-30H,6-25H2,1-5H3,(H,33,35)(H,34,36)(H,37,38)/t26-,27-,29-,30-/m0/s1 INCHIAUX=ZUIYPOXZBWGOBF-ZHTHUIBPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3Q SCANS=4699 ADDUCT=[M+NH3+H]+ EXACTMASS=538.47096 FORMULA=C32H62N2O4 SPLASH=splash10-00di-9103000000-2620797f60b74977448e MS2_EXPLAINED_INTENSITY=0.9207 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.060325622558594 5462.88427734375 60.08087158203125 19916.23046875 61.041099548339844 4178.51123046875 63.863426208496094 3935.65185546875 64.64158630371094 4177.97900390625 65.25588989257812 4450.74658203125 66.14753723144531 4185.724609375 69.06986999511719 8601.5087890625 70.0651626586914 131827.609375 71.06855773925781 10607.666015625 71.08550262451172 8527.8369140625 71.90230560302734 4017.022216796875 72.07722473144531 4390.93017578125 72.0807876586914 1475276.125 72.08313751220703 7228.77197265625 72.6155014038086 4356.4443359375 81.0698471069336 5694.525390625 81.2829818725586 3946.946533203125 84.0444107055664 12856.3740234375 84.0807876586914 50465.98828125 85.4044189453125 4386.64892578125 86.0964584350586 381320.75 86.09825897216797 9877.267578125 86.18633270263672 3892.8779296875 88.03931427001953 9253.76171875 89.0596923828125 11432.66796875 94.22471618652344 4093.288818359375 95.08552551269531 8096.6064453125 102.05496978759766 9643.5107421875 104.05288696289062 16407.048828125 105.06989288330078 14594.6494140625 110.07132720947266 11638.505859375 113.7063980102539 4579.3203125 118.08380126953125 4618.8466796875 118.08637237548828 79449.171875 124.09536743164062 4261.46337890625 124.30548858642578 4008.452392578125 129.1022186279297 19751.349609375 130.06515502929688 5903.732421875 130.08642578125 7605.970703125 132.08091735839844 11963.00390625 133.0318603515625 9894.2646484375 146.06007385253906 15175.0634765625 146.11770629882812 33503.20703125 147.1128692626953 9680.935546875 150.05844116210938 48041.79296875 150.66510009765625 4191.45458984375 159.0916748046875 34594.67578125 159.47840881347656 4343.78466796875 160.0951385498047 6600.4287109375 165.2625732421875 3906.424560546875 182.77732849121094 4015.029296875 185.15969848632812 4301.5068359375 186.12762451171875 5562.767578125 188.07064819335938 11328.595703125 205.09725952148438 7752.609375 215.8274688720703 4613.54443359375 284.2830810546875 3991.44287109375 303.9924621582031 4144.9599609375 332.0741271972656 3970.992431640625 335.4178161621094 4296.44140625 361.8062744140625 4307.63330078125 364.3573303222656 8106.6826171875 365.36199951171875 4055.239501953125 366.3731384277344 263183.9375 380.3881530761719 31146.376953125 387.20440673828125 5339.359375 394.3680114746094 587871.875 395.3714294433594 8578.369140625 408.3838806152344 28216.888671875 410.3869934082031 4740.67138671875 423.3948059082031 5976.677734375 453.38385009765625 9850.1650390625 500.357177734375 6099.44189453125 500.39263916015625 5321.529296875 556.4136962890625 19122.689453125 556.4341430664062 18623.92578125 557.4346313476562 8744.4482421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3R PEPMASS=554.488761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3R SCANS=4091 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9700320000-33770b5e563ac789ad54 MS2_EXPLAINED_INTENSITY=0.8547 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.75999069213867 159327.1875 61.61005783081055 880438.8125 61.92343521118164 194929.53125 62.56407928466797 187228.8125 66.82115936279297 168337.8125 67.05426025390625 822724.6875 69.06987762451172 651768.3125 70.0650634765625 181642.046875 71.08557891845703 393514.5625 76.83737182617188 145971.84375 78.48931121826172 156236.78125 81.06990814208984 323450.75 83.40486145019531 149361.9375 84.07742309570312 203661.4375 84.07779693603516 226334.390625 84.08076477050781 56802236.0 84.0838851928711 214873.359375 85.0647964477539 191967.234375 85.97897338867188 160612.890625 86.0964584350586 2067940.75 95.08566284179688 378307.5625 96.08091735839844 164298.296875 101.10733795166016 1114253.0 104.45079803466797 164100.421875 111.091796875 943744.375 112.07581329345703 998705.25 129.10232543945312 49258656.0 130.0863800048828 734612.25 132.10189819335938 272317.5625 135.9643096923828 162563.03125 138.1649627685547 154461.65625 147.11280822753906 675520.5625 197.1649627685547 379825.09375 223.22946166992188 171979.375 227.38677978515625 193107.578125 242.1866455078125 270999.8125 245.75987243652344 160681.796875 258.40673828125 184657.765625 260.19696044921875 703503.8125 284.49603271484375 174705.515625 310.6737365722656 163545.9375 312.325927734375 236681.5 320.6193542480469 186963.0 352.78045654296875 191679.65625 357.189697265625 198860.84375 373.44244384765625 174273.5 378.3735046386719 345202.03125 405.38397216796875 2291113.0 423.3946228027344 17040106.0 441.40521240234375 2151491.5 469.0110778808594 167887.6875 471.0927734375 164714.9375 506.7871398925781 229097.25 508.4841003417969 252638.3125 518.4678344726562 380583.6875 536.478759765625 819891.5625 537.4635009765625 490508.84375 554.4891357421875 18740122.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3S PEPMASS=554.488836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3S SCANS=4041 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-003r-9700130000-fac9b4451cedfe25b3bf MS2_EXPLAINED_INTENSITY=0.8348 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.61008071899414 1158585.375 66.58617401123047 300829.8125 67.05430603027344 862205.0625 69.06988525390625 765773.375 70.04153442382812 233677.71875 71.08557891845703 514841.0 71.34319305419922 239504.5625 71.76558685302734 299868.6875 78.37590026855469 219303.765625 79.73832702636719 240609.015625 84.08078002929688 63199128.0 86.0947494506836 515181.75 86.09645080566406 13251690.0 95.08556365966797 302562.25 96.0455551147461 221931.515625 99.56541442871094 235372.1875 101.10742950439453 1481613.25 107.9142074584961 234269.515625 111.09173583984375 750680.4375 112.07577514648438 1272734.75 116.96589660644531 221923.953125 129.10235595703125 46833196.0 130.08633422851562 5548913.5 147.1128692626953 7382392.0 155.01905822753906 254941.109375 175.77188110351562 234601.8125 191.52003479003906 297787.5625 197.1649932861328 547579.5 217.3968505859375 225914.84375 235.83990478515625 222116.234375 243.17056274414062 394297.71875 260.1971130371094 927574.625 380.39031982421875 362532.84375 405.3834228515625 1874756.625 423.3946533203125 12218162.0 423.413330078125 319495.875 441.4056091308594 1608089.875 467.3922119140625 258845.6875 523.1926879882812 258825.609375 536.4796142578125 912145.375 537.462646484375 396051.78125 554.4891967773438 26059992.0 556.9970092773438 286207.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3T PEPMASS=554.489074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C32H63N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(36)35-30(27(3)5-2)31(37)34-28(32(38)39)24-22-23-26-33/h27-28,30H,4-26,33H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,28-,30-/m0/s1 INCHIAUX=GOSFTLWMRYJADN-XEVVZDEMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3T SCANS=4521 ADDUCT=[M+H]+ EXACTMASS=553.48186 FORMULA=C32H63N3O4 SPLASH=splash10-00di-9003000000-53bd6eb830b3afd8fba5 MS2_EXPLAINED_INTENSITY=0.9317 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.765235900878906 24681.625 68.04937744140625 21971.62109375 70.06514739990234 4568118.5 84.08079528808594 205669.75 86.09645080566406 270765.9375 86.73001098632812 19738.359375 87.05534362792969 65198.36328125 96.31490325927734 22505.806640625 104.76548767089844 21284.810546875 129.10227966308594 161933.96875 141.27267456054688 24388.08203125 141.27635192871094 20480.7265625 146.1178436279297 52883.03515625 167.89718627929688 19287.234375 215.13914489746094 86487.296875 261.1971740722656 21355.119140625 266.6313171386719 20553.705078125 312.4724426269531 24284.724609375 324.9491271972656 24700.4140625 343.649169921875 22582.646484375 348.90423583984375 28707.939453125 364.3575134277344 718320.4375 380.3883972167969 27807.19921875 392.3524169921875 1119943.375 408.3836669921875 37051.6953125 409.3423156738281 41481.94921875 423.39495849609375 36522.1171875 477.406982421875 29040.328125 498.2911682128906 23204.255859375 509.4313049316406 222658.875 554.4002685546875 218392.984375 554.48974609375 73379.2265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3U PEPMASS=557.434628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3U SCANS=3632 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-0udi-2900000000-83844cc9e1494db62d20 MS2_EXPLAINED_INTENSITY=0.9442 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.92374801635742 44920.890625 58.974884033203125 47533.609375 61.01070022583008 1081509.125 65.1089859008789 42868.76171875 65.50769805908203 43603.8046875 65.84365844726562 46922.08203125 67.05429077148438 219747.90625 68.04956817626953 318285.6875 69.0699462890625 83717.6484375 71.08557891845703 461963.90625 71.2017822265625 44789.34375 71.78608703613281 43851.59375 74.02372741699219 103727.546875 74.06008911132812 143536.53125 77.11544799804688 42965.19921875 81.06996154785156 282824.09375 82.59184265136719 39560.3828125 83.08558654785156 179097.015625 84.04454803466797 260211.234375 84.85918426513672 48133.515625 85.10120391845703 260225.0625 87.02631378173828 174779.125 88.0394515991211 106161.0859375 93.0540771484375 50875.9296875 95.08561706542969 443041.875 95.62321472167969 47505.546875 96.04441833496094 79600.7109375 97.101318359375 159116.109375 99.58026885986328 44575.80078125 100.42974090576172 43707.11328125 102.05509185791016 600780.0 102.24253845214844 44195.125 104.05297088623047 3850202.5 104.38038635253906 57074.07421875 106.44758605957031 48616.4296875 109.10137939453125 197560.140625 113.07112121582031 1182325.875 113.65845489501953 41896.90234375 123.5895004272461 40756.515625 128.6246795654297 43628.0625 129.10240173339844 43350.625 130.0501251220703 64689.76171875 133.03195190429688 2855961.25 146.10145568847656 39843.55859375 148.06076049804688 102302.375 150.0584716796875 10831545.0 159.07656860351562 555107.4375 161.07444763183594 374576.46875 164.02371215820312 62555.265625 166.15196228027344 47980.703125 168.64535522460938 43498.8515625 174.93307495117188 49276.13671875 189.06942749023438 97218.5078125 190.87513732910156 45169.5625 199.19381713867188 46429.484375 207.080078125 695099.6875 219.44056701660156 43807.125 227.38818359375 51974.02734375 237.5959930419922 54659.96875 257.7219543457031 51725.26953125 266.4096374511719 45516.09765625 275.30841064453125 48445.64453125 286.9080810546875 42415.11328125 295.2998962402344 150599.90625 324.3268127441406 388117.9375 342.15325927734375 44175.63671875 351.6558532714844 51238.421875 352.3212585449219 1163057.5 369.478515625 56531.3203125 428.1239318847656 45000.08984375 438.416259765625 54265.12890625 453.369140625 221557.84375 482.7241516113281 45254.2109375 501.3725891113281 377942.0625 555.8348999023438 51381.15234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3V PEPMASS=557.434753 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3V SCANS=4162 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-000i-9100000000-292cd3f8318de0dde093 MS2_EXPLAINED_INTENSITY=0.9781 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.010684967041016 763734.125 64.17474365234375 20792.607421875 67.05428314208984 97479.5546875 69.06991577148438 2469798.0 69.07137298583984 39128.92578125 69.07166290283203 26391.451171875 70.02864074707031 19803.369140625 70.06517028808594 240787.921875 71.06858825683594 32874.9296875 71.08556365966797 175405.40625 71.21316528320312 17470.080078125 72.09709930419922 23524.39453125 72.6789779663086 20347.337890625 74.02365112304688 55202.7890625 74.06005859375 85310.65625 81.06993103027344 110416.8671875 83.08552551269531 43462.5234375 84.04435729980469 82188.8359375 84.08069610595703 71767.9609375 85.02841186523438 30177.60546875 85.10111999511719 80081.8125 86.0753173828125 123689.1796875 86.08596801757812 28096.080078125 86.09281158447266 211848.0 86.09637451171875 45114368.0 86.09980773925781 253631.5625 86.1008071899414 129903.4140625 86.10177612304688 82349.9140625 86.10565185546875 29345.455078125 86.10759735107422 34448.84375 86.11636352539062 54392.23828125 86.11817932128906 54867.15234375 87.02638244628906 193703.890625 87.09980010986328 207161.375 89.05962371826172 34480.45703125 95.08562469482422 139627.453125 97.1011734008789 30333.072265625 98.72789764404297 22096.111328125 102.0550308227539 365925.34375 104.05290222167969 1867488.875 105.03687286376953 20194.2734375 109.10115051269531 37554.3046875 124.1121826171875 82847.375 125.25684356689453 19058.826171875 130.05010986328125 23713.07421875 133.03187561035156 1627142.0 144.06417846679688 18852.916015625 150.05836486816406 6039294.0 151.06173706054688 33407.88671875 159.0916748046875 67143.4453125 169.13365173339844 127103.9140625 217.1370086669922 64864.765625 263.1424255371094 232759.4375 273.2044982910156 19405.34375 279.0348815917969 21346.78125 295.2989501953125 28206.890625 311.72198486328125 22151.966796875 372.31268310546875 20777.603515625 380.3887939453125 5359570.5 381.391845703125 64126.38671875 393.3549499511719 36155.12109375 408.3836975097656 3660473.75 409.386962890625 130620.203125 447.9698486328125 22654.966796875 481.973876953125 19975.44140625 494.4034423828125 37960.24609375 535.6917724609375 25347.556640625 539.424072265625 30639.80859375 567.5711059570312 24019.990234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3W PEPMASS=557.434727 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=JHUKOGDSQMQPOG-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3W SCANS=2556 ADDUCT=[M+H]+ EXACTMASS=556.42738 FORMULA=C31H60N2O4S SPLASH=splash10-000i-9203000000-a81e3b2140a82874ac7a MS2_EXPLAINED_INTENSITY=0.9557 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.48222351074219 6295.6982421875 61.01069641113281 34905.5703125 66.16960906982422 6213.13134765625 67.05424499511719 10904.3857421875 68.84446716308594 6191.61279296875 69.06993865966797 318006.53125 71.08557891845703 23947.52734375 74.023681640625 8977.9951171875 81.06990051269531 8871.7265625 82.93064880371094 6093.66552734375 83.79786682128906 5834.34912109375 84.04440307617188 9581.322265625 84.080810546875 10855.4765625 85.101318359375 10994.3330078125 86.0930404663086 6590.5029296875 86.09342193603516 11350.896484375 86.0964584350586 2380831.0 86.0995864868164 8732.70703125 87.09977722167969 14742.3984375 89.05985260009766 14132.01953125 93.04496002197266 6185.1328125 95.0855941772461 8894.630859375 100.4236068725586 6364.64306640625 102.05510711669922 13659.4814453125 104.05291748046875 91720.3359375 105.06991577148438 27247.677734375 107.03823852539062 7043.177734375 110.07149505615234 16434.77734375 114.83767700195312 6184.09716796875 121.7798843383789 6179.96435546875 130.04978942871094 9989.7822265625 133.03199768066406 84541.96875 139.3109130859375 6455.62939453125 141.1825714111328 5759.96826171875 150.05845642089844 366670.75 150.40884399414062 6190.22412109375 162.47764587402344 6421.10986328125 167.279296875 6363.9404296875 182.52626037597656 5749.708984375 202.44517517089844 7015.44775390625 208.22862243652344 5851.88525390625 213.06790161132812 6131.69482421875 263.1429138183594 6176.154296875 290.5318908691406 5607.7275390625 302.60711669921875 6205.5107421875 324.3263854980469 581318.0 325.330078125 10361.5625 351.7889404296875 7338.162109375 352.3213195800781 617443.125 362.5426025390625 6328.58154296875 397.4661560058594 6680.9970703125 403.9474182128906 6138.84814453125 407.76812744140625 6191.70751953125 453.3692626953125 61632.42578125 501.37103271484375 5801.68017578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3X PEPMASS=573.462552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=OYQGWEOFBWFOCO-WXWREJFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3X SCANS=4911 ADDUCT=[M+H]+ EXACTMASS=572.45531 FORMULA=C35H60N2O4 SPLASH=splash10-00di-1900000000-99f2c789cf83d37b51c7 MS2_EXPLAINED_INTENSITY=0.965 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.598533630371094 35692.59765625 67.68897247314453 46236.64453125 69.0699462890625 325765.78125 70.06514739990234 63177.625 70.51956176757812 39527.81640625 70.62078094482422 35626.1953125 70.97587585449219 40686.18359375 71.08560943603516 67979.71875 76.02156066894531 41272.32421875 77.0386962890625 35057.84375 77.82312774658203 37766.19921875 81.0699462890625 53560.62109375 85.10124206542969 46744.03125 85.28631591796875 43220.421875 86.09649658203125 4560932.0 86.09813690185547 44713.1171875 88.36114501953125 38163.89453125 91.05428314208984 159356.484375 91.16300201416016 36159.6328125 93.06993103027344 631715.875 94.35903930664062 40511.125 95.04917907714844 85637.6171875 95.84700775146484 37577.59375 101.03451538085938 36431.5546875 101.06837463378906 36210.6015625 103.05435943603516 1784106.0 103.392822265625 38288.0234375 104.32101440429688 36660.08984375 105.06986999511719 50857.59375 114.14382934570312 37693.48828125 120.08077239990234 28128092.0 120.08648681640625 130348.7890625 121.08427429199219 173245.875 124.76180267333984 42243.05859375 132.10208129882812 920440.375 161.8497314453125 39861.00390625 166.08641052246094 148328.78125 172.63319396972656 42599.64453125 179.61065673828125 37968.08203125 190.08828735351562 38813.7109375 191.80282592773438 46609.86328125 225.1531524658203 43650.75 233.1649932861328 43986.78125 244.51425170898438 39839.58203125 279.1706237792969 168745.90625 337.0848388671875 41091.734375 380.3885498046875 250431.671875 395.52410888671875 43378.6328125 407.988525390625 37638.125 408.3839416503906 137011.875 414.3734436035156 1355344.875 414.39105224609375 31603.953125 442.3682556152344 894360.6875 467.4554748535156 44795.1015625 476.87310791015625 42248.0703125 505.13140869140625 41246.16796875 537.5473022460938 37623.8984375 571.4351196289062 37053.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3Y PEPMASS=523.446812 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3Y SCANS=4661 ADDUCT=[M+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-00di-9001000000-b8bd0622df192f3d7142 MS2_EXPLAINED_INTENSITY=0.9524 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.85276412963867 98629.7109375 57.06990432739258 280497.90625 58.467323303222656 112114.6953125 63.927642822265625 101759.2265625 66.54618835449219 107343.5 68.04948425292969 294387.875 70.06224060058594 182259.015625 70.06511688232422 66059504.0 70.06765747070312 205992.765625 70.06861114501953 139550.171875 70.08055877685547 132422.15625 71.06851959228516 182991.1875 71.0855712890625 206640.265625 76.62606811523438 100332.3515625 78.10466003417969 106914.4375 83.13259887695312 113308.0 84.60678100585938 101056.140625 86.09649658203125 181690.90625 97.44740295410156 108334.2734375 98.66487121582031 110314.6015625 98.90716552734375 97841.546875 103.29100036621094 110602.5625 103.29705810546875 99858.5390625 105.21649932861328 101765.859375 107.92576599121094 99838.4140625 109.10130310058594 148083.40625 110.37686920166016 101957.1328125 131.5658721923828 105855.890625 162.03224182128906 109102.109375 164.2093505859375 125715.8515625 183.14932250976562 324370.875 194.4410858154297 99600.3125 227.38824462890625 106632.8671875 229.15493774414062 940604.5 230.0235595703125 117822.1640625 231.96286010742188 110487.8359375 265.5295104980469 105503.25 273.27764892578125 116590.546875 285.78533935546875 113159.7109375 291.8060302734375 113072.0234375 350.68865966796875 115212.9765625 364.35760498046875 7637587.0 372.4346008300781 124792.21875 392.3525085449219 6864368.5 478.95233154296875 127365.3046875 523.4473266601562 277764.34375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX3Z PEPMASS=540.473189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX3Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX3Z SCANS=3851 ADDUCT=[M+NH3+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-008c-9500040000-888cce61443d1e58d945 MS2_EXPLAINED_INTENSITY=0.7462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.095664978027344 139682.046875 59.661537170410156 138189.8125 60.05278396606445 1418424.25 60.41741943359375 137433.1875 61.92652893066406 123091.625 62.53599166870117 138879.640625 63.099979400634766 142637.328125 67.05429077148438 277648.5 67.16426849365234 154162.78125 69.06986999511719 187285.234375 70.06517028808594 227703.578125 71.08558654785156 343016.65625 72.08081817626953 33113006.0 72.0835189819336 170014.25 76.24121856689453 128007.71875 76.73959350585938 132681.90625 81.06990051269531 297473.40625 83.08554077148438 172597.15625 83.5610580444336 135323.46875 84.080810546875 30651718.0 84.08422088623047 177553.578125 93.04203796386719 130097.9140625 100.5237045288086 129931.5390625 101.10739135742188 355582.625 109.01226806640625 152465.640625 111.09197998046875 208893.4375 112.07585906982422 310848.90625 129.10240173339844 8214362.5 130.08189392089844 173994.0 130.08642578125 11336683.0 131.15524291992188 162357.078125 134.01210021972656 144250.46875 147.11293029785156 16623823.0 177.6629180908203 142830.265625 180.27146911621094 172362.84375 246.18148803710938 490382.8125 254.96827697753906 140757.640625 300.37750244140625 154916.90625 366.373291015625 981164.5 394.3680725097656 1043238.3125 405.3854675292969 182293.8125 423.394775390625 1137938.125 441.40545654296875 510397.78125 522.4622192382812 220784.90625 540.4737548828125 32084456.0 541.4772338867188 208949.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX40 PEPMASS=505.436432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX40 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX40 SCANS=4609 ADDUCT=[M-H2O+H]+ EXACTMASS=522.43966 FORMULA=C31H58N2O4 SPLASH=splash10-00di-4900000000-930284bfc5bed2be1523 MS2_EXPLAINED_INTENSITY=0.8955 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.306732177734375 2850.585693359375 57.0699462890625 17845.65625 61.174285888671875 3288.577392578125 62.98179626464844 4429.95166015625 67.05432891845703 4175.1572265625 69.04480743408203 6414.32568359375 69.06998443603516 4110.1552734375 70.06517028808594 316419.25 70.77753448486328 3173.706787109375 71.0855712890625 12753.6396484375 73.02862548828125 3229.13623046875 76.14240264892578 2759.495849609375 81.06989288330078 6493.302734375 85.101318359375 6666.35595703125 86.12039184570312 2834.369873046875 89.0596694946289 13738.7939453125 95.0855941772461 7462.99853515625 102.0950927734375 3154.924072265625 103.05432891845703 26638.990234375 107.04926300048828 8493.7451171875 114.02567291259766 2729.4404296875 118.58834075927734 3142.2255859375 120.0809326171875 474383.5625 125.5588150024414 3217.274658203125 131.04933166503906 10517.2021484375 133.0860595703125 11805.8974609375 149.05990600585938 7072.30517578125 159.9824676513672 3011.546630859375 166.08639526367188 313236.0625 166.0912628173828 5379.7275390625 172.91212463378906 2711.085693359375 173.13607788085938 2947.706298828125 177.11212158203125 6666.39501953125 178.61062622070312 3086.647216796875 230.0321807861328 3121.785400390625 231.84417724609375 2736.015380859375 266.16180419921875 3187.86279296875 301.8044738769531 3295.683837890625 313.333984375 2700.806640625 316.4366760253906 2714.439208984375 327.2523498535156 3196.666748046875 342.0368957519531 3158.4404296875 349.60211181640625 2954.31982421875 364.35760498046875 37771.296875 392.3529052734375 32938.21875 411.9351501464844 2894.11962890625 414.3734130859375 4907.67431640625 442.36865234375 6535.56787109375 460.3785705566406 70097.4453125 503.6200256347656 3113.790771484375 505.3465881347656 56297.546875 505.3982238769531 24893.125 505.5099182128906 4322.14990234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX41 PEPMASS=513.426328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX41 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX41 SCANS=4306 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9101000000-5fa755ec7df608c7bb3e MS2_EXPLAINED_INTENSITY=0.9699 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04628372192383 53363.296875 55.05430221557617 252425.53125 56.049522399902344 598794.75 57.03357696533203 77923.0390625 57.05735778808594 45111.46484375 57.06990051269531 167079.953125 58.06517028808594 82979.3984375 60.04445266723633 81526.15625 67.0543441772461 65829.6875 67.28781127929688 23835.916015625 68.70989227294922 24656.80859375 69.0699462890625 77468.7265625 70.06511688232422 101624.9609375 71.08555603027344 112999.609375 72.0774917602539 30213.412109375 72.080810546875 3788655.5 74.06006622314453 5100316.5 74.32112884521484 23877.994140625 75.04405212402344 50700.3515625 81.06988525390625 70187.9375 83.08557891845703 48640.14453125 83.6658935546875 27382.5546875 84.0444107055664 62842.19921875 85.10120391845703 61705.92578125 86.09647369384766 1430100.5 86.09823608398438 33306.77734375 95.0855484008789 111925.328125 97.10125732421875 30809.7890625 97.20531463623047 23773.94921875 98.09648895263672 39174.57421875 105.71658325195312 23596.41796875 108.77745056152344 24332.8046875 109.10136413574219 40458.265625 110.0964584350586 72011.3125 113.15254211425781 24702.55078125 116.03424072265625 29401.12109375 118.08641815185547 777365.125 120.06566619873047 117159.4375 127.123046875 35996.734375 127.38147735595703 25603.865234375 128.10707092285156 50029.68359375 132.10202026367188 29535.56640625 138.09140014648438 44782.39453125 155.11767578125 54661.2890625 173.1285858154297 86444.203125 189.51185607910156 24136.134765625 192.40499877929688 27188.3203125 194.71421813964844 23632.05859375 197.58509826660156 23077.1953125 199.38031005859375 23136.224609375 201.12339782714844 152716.40625 202.3183135986328 23266.224609375 219.13418579101562 125951.1796875 267.0967102050781 28779.130859375 287.9963073730469 24382.86328125 336.32635498046875 32181.13671875 350.341552734375 32963.1015625 352.32086181640625 62765.140625 366.3728332519531 156982.765625 368.3523864746094 1122872.875 378.21832275390625 24690.392578125 378.3366394042969 77410.5 380.38946533203125 60517.62890625 394.3674011230469 152500.890625 395.7334289550781 24216.5 396.34747314453125 958081.625 408.3836975097656 38811.45703125 449.4111633300781 30105.462890625 484.0386047363281 26091.2578125 495.4157409667969 1207596.0 496.4185791015625 25208.486328125 538.2235107421875 29604.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX42 PEPMASS=513.42627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX42 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX42 SCANS=4232 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-9301800000-b319565950b9f265fc0c MS2_EXPLAINED_INTENSITY=0.9605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04633331298828 178191.59375 55.054298400878906 28481.650390625 56.04961013793945 16362.51171875 57.069923400878906 86483.8203125 58.05253219604492 19369.125 60.04444885253906 1151797.375 67.05428314208984 59832.69921875 68.04953002929688 71702.84375 69.06993865966797 221970.8125 69.1693344116211 14846.064453125 70.02881622314453 31028.46875 70.06517791748047 341956.375 71.08554077148438 100815.9921875 71.5044937133789 14501.9140625 72.08080291748047 93449.9765625 74.023681640625 31242.59765625 74.06011199951172 36261.40234375 75.0163803100586 15757.7373046875 78.69844055175781 13426.5625 81.06986999511719 71369.71875 82.02877807617188 46410.58203125 83.08550262451172 41609.421875 84.08085632324219 118376.4609375 85.10120391845703 32999.046875 86.09648132324219 1430663.5 86.09815216064453 13676.751953125 87.05526733398438 25246.275390625 88.03936767578125 78995.953125 88.8671875 14555.8828125 93.06996154785156 41124.828125 95.08561706542969 77708.5546875 96.44377136230469 17067.056640625 97.10125732421875 32819.734375 98.0965347290039 125029.171875 108.08096313476562 20387.23828125 108.15796661376953 16541.498046875 109.10127258300781 28569.3203125 110.06021118164062 16933.279296875 110.09654235839844 228580.5 111.11668395996094 17128.123046875 112.07584381103516 18598.5234375 112.11193084716797 17269.5078125 118.08643341064453 25575.80078125 127.1231689453125 177930.890625 128.1072235107422 60185.75 130.08636474609375 17182.03125 132.09889221191406 17927.5859375 132.10208129882812 421593.625 138.09146118164062 157593.109375 143.9338836669922 16974.373046875 155.11785888671875 101516.4296875 156.10198974609375 86780.2265625 162.13279724121094 18926.908203125 173.12867736816406 123102.8671875 201.12371826171875 61331.41015625 204.9512939453125 16375.5595703125 212.09544372558594 16683.705078125 219.13418579101562 69143.90625 240.7452392578125 16125.73046875 253.1810302734375 16515.845703125 308.3317565917969 70485.7578125 320.331298828125 46582.78515625 336.3262634277344 365852.75 343.816162109375 16274.69921875 352.3212890625 182453.96875 354.3367614746094 58259.296875 364.3212890625 19788.01171875 364.3577575683594 20230.291015625 378.6146240234375 21297.390625 382.3321533203125 121391.3984375 449.41046142578125 142954.375 470.80157470703125 16665.8203125 495.4158935546875 3976885.75 496.4195861816406 126690.703125 513.3675537109375 22594.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX43 PEPMASS=513.426245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX43 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX43 SCANS=4381 ADDUCT=[M+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-01p9-9201000000-7bd088e9ef6d6c9b1bc6 MS2_EXPLAINED_INTENSITY=0.9566 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04632568359375 24367.029296875 55.05427169799805 39508.7890625 56.04956817626953 61673.609375 57.06991958618164 109694.765625 59.31797409057617 18499.67578125 60.044456481933594 2585338.5 60.04594802856445 22161.802734375 60.0463981628418 16085.931640625 60.58366775512695 23087.21484375 62.09011459350586 19662.01953125 62.87519454956055 18144.373046875 63.67253875732422 19411.546875 67.05430603027344 24256.9140625 69.0699462890625 244489.203125 70.06520080566406 38446.43359375 71.08553314208984 52393.48046875 72.08081817626953 402757.9375 72.4430160522461 19236.494140625 72.47987365722656 19679.7265625 72.8643569946289 19426.953125 74.06009674072266 441941.3125 81.06995391845703 74407.25 84.08092498779297 39061.24609375 85.10110473632812 45334.9453125 86.09648132324219 4470129.5 86.09992980957031 29928.70703125 87.05533599853516 55510.57421875 88.03939819335938 35534.06640625 90.80296325683594 20087.369140625 91.7589340209961 20182.1875 93.50519561767578 17647.64453125 95.08563232421875 64552.0390625 98.09656524658203 38905.0234375 106.04996490478516 42689.671875 109.10128784179688 38345.42578125 110.09662628173828 38643.7421875 111.15637969970703 18855.724609375 116.03447723388672 20447.66796875 118.08642578125 59026.49609375 120.70508575439453 19681.732421875 127.12322235107422 28224.365234375 128.10736083984375 27086.34765625 130.3262939453125 21493.298828125 132.10208129882812 1403472.125 132.10543823242188 46208.59765625 149.9466094970703 19931.66015625 153.1148681640625 20759.169921875 155.1179962158203 72776.1875 170.23101806640625 18015.3515625 170.6375274658203 16999.6484375 172.73562622070312 21262.099609375 173.128662109375 151827.40625 173.770263671875 17670.197265625 185.0471649169922 16700.71484375 201.12368774414062 109115.734375 213.00912475585938 19845.017578125 219.13424682617188 129314.3984375 220.60775756835938 19940.615234375 282.2812194824219 19306.19921875 283.4003601074219 18890.125 336.3268737792969 25627.875 352.3208312988281 27468.46875 354.3368225097656 159694.890625 364.3211364746094 52866.0234375 368.3533630371094 84059.5234375 380.38922119140625 225511.8125 382.331787109375 547172.5625 390.2362060546875 19932.275390625 396.3475646972656 70280.359375 408.3834533691406 194088.515625 468.11865234375 20620.48046875 495.41583251953125 491587.9375 538.54345703125 18364.939453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX44 PEPMASS=495.415415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX44 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX44 SCANS=4249 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-7201900000-ef0b9a0bda12cfa93be3 MS2_EXPLAINED_INTENSITY=0.557 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.04631423950195 381252.03125 55.05428695678711 304773.4375 55.11003875732422 19463.025390625 56.04953384399414 552994.5625 56.41410446166992 15329.8115234375 57.0335578918457 155726.1875 57.06993865966797 496166.125 58.065185546875 1399561.875 59.04911422729492 25428.853515625 60.7440185546875 17704.482421875 61.98080825805664 17692.97265625 67.0542984008789 184049.203125 68.04954528808594 78305.015625 69.06995391845703 206431.640625 70.06517791748047 213354.859375 70.92924499511719 17572.078125 71.06043243408203 25721.181640625 71.08557891845703 283576.84375 71.87325286865234 15379.1806640625 72.06820678710938 48609.87109375 72.08081817626953 1281333.75 73.67643737792969 15042.7119140625 74.02362823486328 27965.443359375 74.05999755859375 26608.248046875 75.04414367675781 80407.6796875 79.05419921875 42511.5625 81.0699234008789 246221.34375 82.02877807617188 59102.3203125 82.0651626586914 76740.5703125 83.08561706542969 90570.140625 84.04441833496094 215033.984375 84.05567169189453 16761.607421875 84.080810546875 132578.9375 85.10123443603516 165251.609375 86.06002807617188 32274.18359375 86.0964584350586 281276.0 91.05430603027344 27463.7734375 92.75501251220703 15955.6884765625 93.02984619140625 16061.1640625 93.06993103027344 123939.5390625 94.06514739990234 30997.63671875 95.07299041748047 20800.708984375 95.08560943603516 263978.46875 95.66019439697266 14342.5966796875 96.04439544677734 15936.7490234375 96.08075714111328 53037.37109375 96.6857681274414 18590.01171875 97.10115051269531 50670.75390625 98.06011962890625 233928.78125 98.09650421142578 1181433.5 99.09173583984375 53614.328125 100.07586669921875 25570.919921875 101.059814453125 16841.208984375 108.08092498779297 184871.375 108.48974609375 16228.1904296875 108.65555572509766 18843.541015625 109.10118865966797 40256.2109375 110.06011962890625 48367.25390625 110.09654998779297 652788.3125 111.11700439453125 28454.59375 112.07585144042969 95072.25 112.1122055053711 242376.765625 116.07068634033203 72930.359375 116.10710144042969 80313.4296875 117.48974609375 14925.771484375 118.08637237548828 132001.5625 119.32933807373047 14992.869140625 123.11693572998047 26578.478515625 127.12313079833984 449536.59375 130.7849578857422 19542.248046875 138.09146118164062 267976.8125 138.12759399414062 21201.59765625 142.80929565429688 16807.306640625 143.482666015625 17607.1328125 144.1020050048828 435901.3125 155.1179656982422 399648.53125 156.101806640625 89516.171875 157.6295166015625 18550.375 173.12855529785156 17993.072265625 175.56634521484375 15949.8515625 201.12344360351562 118273.7734375 202.5094757080078 16073.275390625 203.4042205810547 17917.55078125 273.1156921386719 18150.37109375 284.58087158203125 16598.626953125 308.3311462402344 64245.7265625 312.325927734375 25228.224609375 320.3311767578125 43328.48046875 322.34710693359375 89564.2578125 334.31103515625 38409.0234375 334.346923828125 118896.015625 336.32635498046875 257516.953125 343.1685485839844 16027.9267578125 350.3419189453125 594460.1875 352.32110595703125 187519.71875 396.3469543457031 30644.646484375 421.4154052734375 39371.3984375 437.3437194824219 19161.419921875 449.410400390625 374953.53125 470.20245361328125 16532.05078125 495.3674621582031 55366.01953125 495.4158020019531 10141230.0 495.4630126953125 46362.1171875 496.41937255859375 187578.40625 512.6419677734375 17368.90234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX45 PEPMASS=495.415764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX45 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX45 SCANS=4488 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-00di-9001000000-a45698052d3d90cd2561 MS2_EXPLAINED_INTENSITY=0.8858 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.046348571777344 18797.34375 55.05427551269531 15012.794921875 55.13526916503906 7429.35107421875 56.04949951171875 17696.708984375 57.069915771484375 36114.546875 57.470115661621094 6172.0712890625 58.06517028808594 48343.39453125 59.810970306396484 5225.78173828125 64.64234924316406 5471.005859375 67.05422973632812 14164.78125 68.04947662353516 14280.82421875 69.0699234008789 7945.01513671875 70.062744140625 21415.75390625 70.06513214111328 3281944.0 70.06847381591797 7455.4521484375 71.08554077148438 11598.34375 72.08084106445312 71994.65625 79.08927917480469 5745.818359375 80.01884460449219 5548.91259765625 81.06990051269531 13452.30859375 82.06507873535156 6425.3662109375 83.0855941772461 6714.0302734375 83.92517852783203 4900.2333984375 84.08079528808594 7250.86767578125 86.09648132324219 9599.71484375 91.35952758789062 5322.1962890625 93.49174499511719 5782.56201171875 95.08556365966797 14877.7255859375 98.09648132324219 44612.1484375 104.14448547363281 5699.6767578125 110.09651184082031 19155.4609375 112.11199951171875 6279.3759765625 127.12320709228516 10273.9111328125 129.4449462890625 6374.12353515625 139.50831604003906 5285.91064453125 142.16644287109375 6052.625 144.10202026367188 15549.8232421875 155.11798095703125 8911.83203125 166.81207275390625 5263.42919921875 179.892333984375 7385.4169921875 200.16360473632812 5220.67919921875 201.1234130859375 40705.98828125 237.7296142578125 5343.66015625 263.57110595703125 5385.5830078125 308.5179138183594 5332.5341796875 312.0941467285156 6385.39794921875 345.63330078125 5246.1533203125 350.342041015625 12429.7529296875 352.3219909667969 7343.1923828125 364.3576965332031 294622.15625 365.36334228515625 5975.15234375 392.35260009765625 237763.296875 444.6856384277344 6268.41650390625 449.40985107421875 12173.34765625 479.00567626953125 5524.2822265625 495.41595458984375 370496.03125 496.4195556640625 9657.1064453125 511.00689697265625 6151.72900390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX46 PEPMASS=495.415595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t24-,25-,27-/m0/s1 INCHIAUX=UUTFRLMPHLCKAK-KLJDGLGGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX46 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX46 SCANS=5052 ADDUCT=[M-H2O+H]+ EXACTMASS=512.41892 FORMULA=C29H56N2O5 SPLASH=splash10-0002-6200900000-52ec11114ef5530e65ed MS2_EXPLAINED_INTENSITY=0.5045 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03865051269531 3910.086181640625 55.04633712768555 67840.65625 55.05428695678711 58485.78125 56.04953384399414 96419.6796875 57.03355026245117 26568.90234375 57.06721878051758 3025.851318359375 57.06992721557617 82089.0078125 58.065185546875 246816.9375 59.04921340942383 5105.08447265625 64.50547790527344 3231.75732421875 66.29486083984375 3527.243896484375 67.0542984008789 30986.728515625 67.72490692138672 3784.64501953125 68.04948425292969 6563.79541015625 68.76780700683594 3485.412353515625 69.06993865966797 24778.2890625 70.06517791748047 16295.4228515625 71.0604019165039 6771.6064453125 71.08556365966797 40342.33203125 71.85951232910156 3459.499755859375 72.06819152832031 5649.34765625 72.08082580566406 196734.671875 74.06011962890625 5135.39111328125 75.04415893554688 16376.1650390625 81.06993103027344 40512.24609375 82.0651626586914 12417.0771484375 83.08552551269531 11799.4873046875 84.04441833496094 34927.53515625 84.08087158203125 6900.95947265625 85.10125732421875 17655.525390625 86.06002807617188 9393.48828125 91.0543441772461 3652.70556640625 93.06990051269531 14433.8251953125 95.07316589355469 5710.26123046875 95.08560180664062 31932.42578125 96.08084869384766 9048.1259765625 98.06017303466797 41069.56640625 98.09651947021484 183521.625 99.09190368652344 6902.48876953125 100.07575225830078 3520.20654296875 103.67864227294922 3259.673828125 108.08094024658203 29887.30859375 109.10131072998047 11577.091796875 110.09656524658203 78900.484375 110.27223205566406 3516.124267578125 111.11698913574219 4126.83251953125 112.07577514648438 17790.763671875 112.11226654052734 30589.95703125 116.07073211669922 15880.904296875 116.10713195800781 9836.4619140625 118.0864486694336 12470.1201171875 127.12313842773438 51562.5703125 130.71827697753906 3440.7783203125 135.0858917236328 3358.00439453125 138.09149169921875 24687.19921875 144.10202026367188 60614.83203125 155.11801147460938 56727.0625 156.10195922851562 7046.90771484375 156.23626708984375 3387.6337890625 170.1357421875 3409.10888671875 183.11260986328125 6524.63427734375 199.14730834960938 3088.71484375 201.12364196777344 22562.404296875 210.76527404785156 3285.830322265625 225.52256774902344 3303.65185546875 227.3866729736328 3981.7978515625 228.11354064941406 2946.41943359375 228.1924591064453 3865.405517578125 230.2899169921875 3260.595458984375 322.3472900390625 13520.6201171875 334.3465270996094 19289.146484375 350.3419189453125 93190.2578125 352.3211364746094 16582.77734375 421.4156799316406 5163.580078125 446.7648010253906 3542.529052734375 449.4100646972656 61181.43359375 481.66485595703125 4233.39501953125 495.36767578125 11959.228515625 495.4158935546875 1725883.875 495.4777526855469 6641.71435546875 495.569580078125 15426.7080078125 496.4198913574219 24976.03125 525.0667724609375 4259.68408203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX47 PEPMASS=527.441591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX47 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX47 SCANS=4476 ADDUCT=[M+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00dr-9102000000-eb1a9c433e993b06519e MS2_EXPLAINED_INTENSITY=0.9664 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 1158835.0 57.03349685668945 135491.078125 57.06988525390625 270561.6875 57.62886428833008 52722.609375 58.065162658691406 215877.59375 66.46733093261719 62392.640625 66.9421157836914 55200.41015625 67.05424499511719 75172.578125 67.22299194335938 60030.66796875 68.02827453613281 59294.1875 69.03105926513672 58663.6953125 69.0699234008789 692365.5625 70.76065826416016 60068.35546875 71.0855941772461 244247.65625 72.38770294189453 60844.08984375 74.06006622314453 14011383.0 74.13020324707031 62791.87890625 75.04411315917969 115963.4375 81.06985473632812 117112.078125 83.08554077148438 103484.9296875 84.04431915283203 161451.53125 85.10114288330078 229502.546875 85.68411254882812 65168.0 86.0964584350586 11693393.0 86.09992218017578 73272.5859375 87.09982299804688 84289.6875 91.41514587402344 58892.53515625 95.08557891845703 261755.0 102.05500793457031 170887.71875 107.55516052246094 61309.8125 109.10127258300781 86091.96875 120.06561279296875 466893.21875 132.10203552246094 2823044.5 142.1228790283203 117097.0 169.13372802734375 121260.03125 179.4587860107422 62425.0625 187.14431762695312 155371.296875 189.55699157714844 59766.3203125 215.13909912109375 216917.671875 227.3819122314453 53563.14453125 233.14967346191406 360049.1875 237.52537536621094 67052.734375 270.1687927246094 57295.27734375 352.3213195800781 340006.0625 368.3525085449219 3136538.75 378.337158203125 121626.921875 380.38873291015625 856520.25 396.34735107421875 3071482.0 408.3838195800781 607842.0625 419.30511474609375 58266.2109375 460.4316711425781 64512.59375 491.4211730957031 97131.09375 509.43133544921875 1542004.5 527.3865966796875 280261.6875 543.4282836914062 62515.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX48 PEPMASS=549.423913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX48 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX48 SCANS=4471 ADDUCT=[M+Na]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0002-0100090000-75eaa9404330836afc54 MS2_EXPLAINED_INTENSITY=0.0988 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.0472526550293 177346.96875 69.01815795898438 9465.40234375 70.06519317626953 17315.42578125 71.0855941772461 11612.8525390625 72.42779541015625 8782.2255859375 84.45235443115234 8861.9423828125 89.05970764160156 22419.37890625 93.23960876464844 9526.1220703125 95.0604248046875 12919.130859375 109.06987762451172 8414.5537109375 110.0714111328125 190375.5 111.54270935058594 8050.82275390625 120.92073059082031 8521.7900390625 123.0416030883789 9578.4287109375 133.08602905273438 18472.482421875 135.35830688476562 9128.9765625 142.04754638671875 124483.375 151.32884216308594 9600.0693359375 154.0837860107422 16332.37109375 156.07688903808594 62682.1484375 166.3128662109375 9969.7998046875 166.57505798339844 8327.9970703125 169.4757843017578 10585.166015625 178.4755096435547 9592.7509765625 207.24008178710938 8463.7470703125 207.3497772216797 10292.49609375 237.12120056152344 15812.453125 304.297119140625 9678.390625 327.2059631347656 9005.8251953125 353.0288391113281 8889.5234375 418.3292541503906 24043.1796875 432.3592529296875 11130.16015625 436.340087890625 121890.625 448.24285888671875 10710.30078125 531.41357421875 28167.8828125 549.366943359375 28346.00390625 549.4238891601562 4377777.5 550.4030151367188 9525.751953125 550.4268798828125 48188.85546875 572.5931396484375 9034.43359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX49 PEPMASS=509.431068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX49 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX49 SCANS=4531 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-00di-9002000000-442a5dcd457576529190 MS2_EXPLAINED_INTENSITY=0.9488 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.672935485839844 114718.78125 56.29422378540039 117602.046875 58.06513214111328 170064.796875 59.23099136352539 114048.1796875 62.19933319091797 113380.0859375 66.36195373535156 120512.2421875 66.54277801513672 111724.6953125 68.04953002929688 224859.09375 70.06224060058594 336912.65625 70.06513214111328 57409992.0 70.06798553466797 94909.859375 70.06852722167969 117992.5546875 70.85697937011719 108509.7109375 71.0684585571289 151749.65625 71.08551788330078 136337.015625 78.95221710205078 111469.78125 86.09645080566406 633590.875 87.4864730834961 115605.65625 92.01911926269531 106490.3359375 101.42485046386719 106962.234375 103.24246978759766 123817.2109375 123.86494445800781 108566.6484375 169.1335906982422 173249.640625 174.353759765625 137829.265625 193.3341827392578 105632.796875 215.13916015625 1338564.625 261.21136474609375 121351.203125 265.077880859375 130158.875 364.3575744628906 7954758.5 392.35247802734375 5780184.5 450.1512756347656 112814.7421875 509.4315185546875 1229527.75 518.0440673828125 110831.0703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4A PEPMASS=509.431142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C30H58N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34)31-27(24(3)6-2)29(35)32-28(25(4)33)30(36)37/h24-25,27-28,33H,5-23H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25+,27-,28-/m0/s1 INCHIAUX=CVKXIJBXHFULNT-XPCWZZLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4A SCANS=4407 ADDUCT=[M-H2O+H]+ EXACTMASS=526.43457 FORMULA=C30H58N2O5 SPLASH=splash10-0a4i-5200090000-037d379a2ba4efa6436e MS2_EXPLAINED_INTENSITY=0.4899 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.394046783447266 23171.068359375 55.05424880981445 109252.8828125 56.049503326416016 707450.8125 56.60360336303711 560606.375 57.033531188964844 213439.515625 57.06990432739258 651924.25 58.06373596191406 25401.1796875 58.065155029296875 1919296.375 59.75215530395508 21472.931640625 67.05425262451172 277691.75 68.04949951171875 118269.625 69.03358459472656 34422.10546875 69.06990814208984 523649.21875 70.02873229980469 34235.2265625 70.06514739990234 309657.46875 70.26197052001953 26198.66015625 71.08553314208984 329723.8125 72.06820678710938 57065.7890625 72.60395812988281 21551.158203125 73.03971099853516 31673.041015625 74.02367401123047 170614.78125 74.06012725830078 34844.42578125 75.0440673828125 118540.7109375 75.25122833251953 23494.251953125 76.2917709350586 25053.6796875 77.70296478271484 24680.2421875 79.05419921875 38108.9453125 81.06987762451172 219389.71875 82.06510925292969 205085.578125 82.53448486328125 21199.75 83.06045532226562 26118.220703125 83.08551025390625 130013.71875 83.72557067871094 24017.720703125 84.04441833496094 326498.53125 84.08076477050781 120150.078125 85.02840423583984 37809.953125 85.1012191772461 136928.1875 86.05992889404297 28405.5078125 86.096435546875 1836028.25 88.03927612304688 32581.546875 89.7969741821289 20720.482421875 95.0855484008789 198378.9375 95.36189270019531 23989.25 96.04443359375 50854.5859375 96.08078002929688 62630.3515625 97.1012191772461 60902.25390625 98.09652709960938 32725.580078125 99.1684341430664 20740.955078125 102.05499267578125 192019.0625 105.17375183105469 20531.05859375 107.08561706542969 59577.359375 108.08079528808594 33970.0078125 109.10134887695312 118070.0078125 110.06025695800781 53025.53515625 110.76045227050781 21097.095703125 112.07569885253906 146477.765625 112.1121597290039 961749.625 113.10746002197266 41527.78515625 122.0965347290039 112780.359375 123.11690521240234 26029.27734375 124.07579040527344 22514.47265625 124.11215209960938 516004.1875 126.12776947021484 194366.03125 130.04983520507812 38619.77734375 130.08619689941406 36017.94140625 130.12269592285156 88612.765625 132.1020050048828 155111.28125 141.13865661621094 419954.9375 145.19500732421875 22139.005859375 152.10699462890625 162666.28125 152.58969116210938 26220.173828125 158.11758422851562 496287.625 169.13357543945312 471104.46875 170.1177978515625 49262.3828125 197.12863159179688 32079.814453125 204.05706787109375 21142.296875 205.56312561035156 22664.12109375 215.13916015625 244088.109375 223.48593139648438 24339.10546875 266.0771484375 25257.720703125 312.3265075683594 28505.443359375 315.2686462402344 25619.4921875 322.3467712402344 88538.2890625 334.3108215332031 31175.9609375 334.34698486328125 219763.4375 350.3417053222656 840916.5 350.3555603027344 25400.015625 351.336669921875 25804.947265625 352.3209533691406 186098.640625 380.3888244628906 45670.8515625 396.347900390625 35398.18359375 463.42572021484375 469065.03125 473.7166748046875 25660.37890625 509.3815002441406 103372.84375 509.39013671875 52639.984375 509.4312438964844 15038579.0 509.48095703125 64733.19921875 509.4943542480469 33190.421875 510.4346618652344 210983.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4B PEPMASS=589.457429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4B SCANS=4396 ADDUCT=[M+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-000i-4900100000-94349965f67c6f36b58e MS2_EXPLAINED_INTENSITY=0.9636 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.444786071777344 78276.359375 64.88897705078125 64101.0625 65.4889144897461 56464.51171875 65.95552062988281 64670.6953125 67.05431365966797 67753.7578125 69.06999969482422 94535.4609375 70.26937866210938 55360.16015625 70.81334686279297 55170.1875 76.9288558959961 66095.1953125 82.2984390258789 57564.77734375 84.0808334350586 90235.40625 85.10140228271484 72988.7734375 86.09644317626953 8631807.0 86.5723648071289 60223.62109375 87.56639099121094 65186.1171875 89.70479583740234 69806.671875 91.05425262451172 4551698.0 91.0561752319336 138019.265625 107.04933166503906 149019.109375 109.06485748291016 199250.140625 109.49542999267578 65757.890625 114.97246551513672 62058.4921875 117.25853729248047 59481.22265625 118.0653305053711 297313.84375 119.04925537109375 3557818.5 120.08081817626953 236463.40625 123.0442123413086 249927.421875 130.08633422851562 83207.890625 130.8094024658203 59373.37109375 132.10203552246094 803524.25 134.65158081054688 67604.3359375 136.06898498535156 86597.28125 136.06985473632812 81778.75 136.07574462890625 20114198.0 147.67286682128906 59449.2734375 155.22085571289062 63369.2578125 165.05477905273438 298498.15625 182.0812530517578 1016669.9375 231.91197204589844 62499.40625 315.115966796875 63583.94140625 329.5176086425781 70816.359375 329.76678466796875 68551.2265625 380.3888244628906 728781.9375 408.3836669921875 698152.4375 412.226806640625 66977.9453125 416.4096374511719 64672.1953125 430.36810302734375 2129565.5 430.38677978515625 111553.15625 458.36322021484375 1010105.5625 534.6790161132812 74511.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4C PEPMASS=611.439026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4C SCANS=4402 ADDUCT=[M+Na]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-03di-0000009000-bab8ae606cdad3f1fb58 MS2_EXPLAINED_INTENSITY=0.1014 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.1144027709961 3655.779296875 67.25234985351562 4712.412109375 67.93791198730469 84371.8359375 70.0651626586914 22620.025390625 71.45954132080078 4605.52294921875 72.0807876586914 4431.0029296875 74.06005096435547 7421.646484375 74.7165298461914 3853.018798828125 76.60496520996094 4047.643798828125 78.3130111694336 3678.56982421875 83.0604476928711 4351.86767578125 84.08076477050781 12786.8076171875 86.0964584350586 12286.5615234375 91.05738830566406 6102.0498046875 92.41493225097656 4546.515625 92.96771240234375 3811.075439453125 93.04483795166016 5378.7763671875 95.80493927001953 3930.740966796875 99.80399322509766 3573.18896484375 105.06983184814453 5124.46826171875 105.89664459228516 4190.8525390625 107.3932113647461 3961.239501953125 108.07791137695312 3708.865966796875 108.52415466308594 3426.46728515625 110.07139587402344 63226.0859375 111.06861114501953 4113.60205078125 111.07459259033203 5903.671875 120.06562042236328 12640.154296875 129.1023406982422 8229.626953125 136.0760040283203 6143.02685546875 154.08395385742188 16578.302734375 156.0768585205078 30706.12109375 159.08062744140625 4407.96875 185.09237670898438 5423.27490234375 204.0633087158203 35633.6796875 206.6260986328125 4310.37841796875 292.6596374511719 4346.03662109375 345.7164611816406 4119.78564453125 355.07080078125 4299.0234375 356.070556640625 7404.21337890625 401.0028991699219 4743.67138671875 404.73358154296875 4033.895751953125 408.5775451660156 4621.974609375 445.1261291503906 4487.1943359375 448.3759765625 5849.86865234375 454.8756103515625 4100.05322265625 498.35552978515625 48911.6484375 555.4930419921875 12152.9716796875 566.5870361328125 4163.43408203125 611.4395141601562 2116356.5 611.5556030273438 6358.72509765625 612.4427490234375 85190.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4D PEPMASS=606.484009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4D SCANS=4354 ADDUCT=[M+NH3+H]+ EXACTMASS=588.45022 FORMULA=C35H60N2O5 SPLASH=splash10-00di-3902010000-0f602140e6872baed1ed MS2_EXPLAINED_INTENSITY=0.915 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.88558959960938 7569.9833984375 66.06797790527344 8024.5400390625 68.09761810302734 8357.048828125 69.0699691772461 8424.7353515625 69.1061782836914 8771.548828125 70.06515502929688 10715.3740234375 71.08556365966797 19036.599609375 72.08081817626953 133927.21875 73.08412170410156 19660.4453125 74.06007385253906 919448.5625 78.10934448242188 10057.5126953125 81.06990814208984 17992.03125 82.1190414428711 7971.29248046875 82.75737762451172 8098.3310546875 83.0604019165039 56332.57421875 83.08554077148438 9627.197265625 83.52777862548828 8495.26953125 85.10118865966797 10189.23046875 91.05427551269531 22400.865234375 93.0447769165039 32189.283203125 93.0699234008789 17567.67578125 93.61605072021484 7816.06982421875 94.45343780517578 7604.7236328125 95.06038665771484 39546.109375 95.08561706542969 29763.275390625 98.9205322265625 8170.02734375 102.05512237548828 12097.4775390625 103.05439758300781 61769.0078125 104.75224304199219 8010.720703125 107.04927062988281 9137.0810546875 107.83992767333984 7642.611328125 108.66487121582031 8316.447265625 109.10120391845703 8525.4599609375 110.0713882446289 597815.0625 111.06842041015625 24587.72265625 111.07476806640625 95550.609375 111.95889282226562 9483.5927734375 114.78913116455078 10603.986328125 118.06529998779297 8476.888671875 120.06562805175781 30894.23046875 120.0809097290039 1367551.25 121.08426666259766 14499.5068359375 126.33123779296875 8362.712890625 130.05003356933594 10856.28125 130.06521606445312 10915.013671875 131.04925537109375 16876.0234375 146.06019592285156 12202.2373046875 146.09661865234375 11605.8896484375 149.8813018798828 11100.4658203125 151.60211181640625 8210.4326171875 156.07260131835938 11828.1259765625 156.07684326171875 341070.3125 157.0801239013672 72516.6875 166.0863494873047 577473.3125 173.5964813232422 8594.0244140625 176.8562774658203 9940.4404296875 188.88031005859375 8306.080078125 210.0503387451172 12701.3037109375 232.35845947265625 9265.65625 261.340576171875 8666.7412109375 267.1345520019531 13209.732421875 310.1344909667969 8141.10302734375 344.22607421875 8550.61328125 352.32080078125 8896.6826171875 368.3525085449219 207138.78125 393.68804931640625 8169.25927734375 396.3303527832031 13836.9755859375 396.34747314453125 555756.375 396.3646240234375 15010.97265625 414.3733215332031 65651.296875 431.9884948730469 9202.4248046875 442.3681640625 118607.9375 469.40948486328125 8734.818359375 525.4056396484375 8574.33984375 543.4156494140625 180548.640625 549.4370727539062 50573.46484375 550.44091796875 422831.34375 561.4286499023438 9505.0361328125 562.3660888671875 12589.3984375 572.1217651367188 8845.6376953125 606.3939819335938 38298.515625 606.4244384765625 19666.521484375 606.469970703125 38293.19140625 606.5028076171875 38467.91015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4E PEPMASS=525.462741 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4E SCANS=4856 ADDUCT=[M+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0079-9001000000-4face798212d023341cb MS2_EXPLAINED_INTENSITY=0.9666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.05735778808594 43117.48046875 57.069915771484375 44078.6015625 60.96653366088867 29771.931640625 64.49068450927734 23136.90234375 67.0542984008789 37757.55078125 69.06993865966797 805879.0 70.06517791748047 99547.15625 71.08554077148438 74551.84375 72.0808334350586 4845722.0 82.05520629882812 24133.123046875 86.09283447265625 34998.03515625 86.09646606445312 9479724.0 86.09957885742188 39719.36328125 86.09986114501953 35479.10546875 87.09980010986328 44374.890625 89.56623840332031 25545.97265625 102.48102569580078 25573.90625 113.77429962158203 25224.640625 114.72959899902344 26238.6796875 118.08641052246094 339875.75 125.86971282958984 21915.98828125 132.10214233398438 240323.546875 184.08291625976562 26441.68359375 185.16455078125 30695.060546875 188.20127868652344 25081.970703125 188.666259765625 25807.0703125 192.0032958984375 25884.2578125 213.1602325439453 29044.18359375 231.1704559326172 77848.125 241.64588928222656 29120.244140625 300.5909423828125 26434.08203125 310.4931640625 24609.68359375 317.2402648925781 26089.658203125 355.96746826171875 24334.513671875 365.89251708984375 27015.111328125 366.3731994628906 375803.875 380.3891296386719 1398849.375 394.3683166503906 418666.59375 394.8369445800781 24333.826171875 408.3840026855469 823639.75 408.4012145996094 49421.390625 413.4244079589844 25090.623046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4F PEPMASS=525.462509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4F SCANS=4831 ADDUCT=[M+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-000i-9000000000-5f44168bd4231e3d3e08 MS2_EXPLAINED_INTENSITY=0.9749 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.40445327758789 24095.091796875 56.54418182373047 24667.9765625 57.069950103759766 105840.5234375 64.63850402832031 22111.365234375 67.05431365966797 25217.443359375 69.06996154785156 99997.0625 70.06514739990234 196274.59375 71.0685043334961 45431.34765625 71.08552551269531 43150.96484375 72.08084106445312 1740319.5 77.3156967163086 24264.140625 81.0699234008789 31428.05859375 86.09285736083984 47686.25 86.09644317626953 11589387.0 86.10089111328125 30536.291015625 87.09989929199219 47169.5390625 95.08549499511719 32401.609375 118.08643341064453 561877.0 129.59254455566406 23978.31640625 161.65750122070312 28332.49609375 185.16482543945312 42217.44921875 202.0639190673828 24891.81640625 227.39044189453125 31723.947265625 231.170654296875 94422.8125 272.7635498046875 25841.85546875 288.6707763671875 24510.34765625 322.2673645019531 25412.158203125 347.70635986328125 25353.28515625 360.3521423339844 22975.01171875 366.3735656738281 41750.67578125 380.3890075683594 1330336.75 394.3680114746094 36611.98828125 408.3839111328125 1411047.375 409.3876953125 43594.9375 527.3558349609375 25643.30859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4G PEPMASS=547.444946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4G SCANS=4807 ADDUCT=[M+Na]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-0002-0000090000-5d5f024bf8e7fd4665ac MS2_EXPLAINED_INTENSITY=0.104 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.827354431152344 96604.3671875 61.38725280761719 4346.056640625 61.919219970703125 4341.0283203125 62.22308349609375 4265.48486328125 63.87687301635742 4232.62744140625 63.8878059387207 4893.16259765625 68.8198013305664 4297.59423828125 69.04488372802734 6660.751953125 69.61156463623047 4924.2939453125 70.06513977050781 51380.5625 72.08089447021484 4630.03466796875 79.57453155517578 4888.580078125 86.0965347290039 8032.76513671875 87.65764617919922 5015.26220703125 88.06231689453125 4811.154296875 88.824462890625 4539.4306640625 89.0597915649414 5430.19384765625 89.5711898803711 4965.17138671875 90.14068603515625 4946.77587890625 100.52175903320312 4884.7158203125 102.62650299072266 5755.33154296875 103.64288330078125 4233.5625 105.08180236816406 4653.845703125 110.07139587402344 10367.8544921875 120.08097076416016 33615.765625 140.0683135986328 41279.50390625 154.08372497558594 10074.0283203125 156.07699584960938 5063.185546875 157.66238403320312 4438.404296875 193.01327514648438 13533.6826171875 195.4344024658203 4848.0888671875 210.18527221679688 16083.408203125 227.21202087402344 11318.5947265625 227.38539123535156 6859.01025390625 244.30860900878906 4605.740234375 257.9095458984375 4993.4091796875 258.4134521484375 4896.900390625 287.8861999511719 4941.08251953125 291.64154052734375 5088.84619140625 305.138671875 18296.1875 311.2483825683594 4931.916015625 331.7785339355469 4504.73291015625 332.608642578125 5150.97216796875 373.1844482421875 4657.47998046875 395.77374267578125 4367.99462890625 396.0369873046875 5383.17236328125 448.37603759765625 83025.3515625 501.0110778808594 4956.97900390625 547.373291015625 7731.24365234375 547.44482421875 2525171.5 548.4481811523438 54314.41015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4H PEPMASS=542.489179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4H SCANS=4592 ADDUCT=[M+NH3+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-00li-9407100000-e8f583b8e8f34a9ac884 MS2_EXPLAINED_INTENSITY=0.9044 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.58628845214844 13188.2392578125 59.29498291015625 11856.9267578125 59.84734344482422 12182.6943359375 67.0543212890625 21467.859375 69.06895446777344 10314.322265625 69.0699234008789 72547.4296875 70.06523895263672 35752.5 71.08562469482422 29590.7265625 71.94290924072266 12462.587890625 72.07978820800781 10701.095703125 72.08079528808594 53780.46875 81.06993865966797 20611.12890625 82.40887451171875 11056.009765625 82.6078872680664 11739.845703125 84.08087158203125 36611.77734375 86.0949478149414 9274.0078125 86.09647369384766 1291118.0 87.2907485961914 10686.0419921875 88.03953552246094 10950.3173828125 95.08557891845703 15095.056640625 96.29631042480469 11204.7041015625 96.97577667236328 12288.5166015625 97.66058349609375 11776.625 105.06998443603516 12546.447265625 108.5350341796875 10780.8017578125 111.87577819824219 10091.439453125 112.65984344482422 10460.1640625 120.08106994628906 13162.9326171875 132.0993194580078 6604.75341796875 132.10205078125 754476.5625 150.44544982910156 11374.224609375 157.13357543945312 27260.96484375 176.30030822753906 10218.4150390625 183.14129638671875 11093.541015625 203.13931274414062 36947.890625 205.4879913330078 11131.353515625 215.6393280029297 11864.576171875 269.5389709472656 11109.5400390625 310.3995361328125 12372.6611328125 338.3419189453125 117073.890625 366.3249816894531 9363.533203125 366.3368835449219 1132653.375 367.3404235839844 30090.669921875 380.38897705078125 132278.234375 408.3838806152344 208590.953125 497.4322814941406 43793.54296875 524.4441528320312 12785.4296875 542.3984375 58827.46875 542.4539794921875 15287.5556640625 543.4163208007812 62079.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4I PEPMASS=542.488953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 3) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H60N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h25-26,28-29H,6-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t26-,28-,29-/m0/s1 INCHIAUX=HLHLICSEKFIIRY-ZXRKZBAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4I SCANS=4724 ADDUCT=[M+NH3+H]+ EXACTMASS=524.45531 FORMULA=C31H60N2O4 SPLASH=splash10-000j-9500010000-31de99f9cb04b159ea4a MS2_EXPLAINED_INTENSITY=0.8517 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06523513793945 9308.1220703125 60.37981414794922 3889.328857421875 62.3287239074707 2830.664306640625 67.05432891845703 6953.19287109375 69.0699691772461 9254.357421875 70.06517028808594 28267.599609375 71.0686264038086 4039.268798828125 71.08561706542969 9150.638671875 72.00988006591797 2559.6708984375 72.0808334350586 37188.0234375 72.536376953125 2973.224365234375 73.08418273925781 3137.959228515625 74.06011199951172 7146.81201171875 77.62859344482422 3217.289794921875 78.73490142822266 2640.578369140625 81.06983947753906 6904.63916015625 84.08081817626953 27073.845703125 86.09647369384766 328749.21875 88.03943634033203 5117.18798828125 89.05984497070312 5158.86328125 93.24424743652344 3266.965576171875 95.08565521240234 8927.5859375 103.05436706542969 3888.444580078125 105.07007598876953 16661.818359375 115.27137756347656 2702.594482421875 116.07069396972656 4430.8857421875 116.54273223876953 3069.568603515625 120.08096313476562 25823.568359375 129.10240173339844 10269.1298828125 132.1019744873047 21414.013671875 132.9159393310547 2983.594970703125 135.0845947265625 2915.6669921875 139.30030822753906 3115.59765625 143.1181640625 8408.3486328125 146.06008911132812 4186.4765625 146.09658813476562 8207.583984375 146.11767578125 184977.84375 146.12149047851562 5633.88037109375 151.97515869140625 3129.73974609375 158.09640502929688 6290.95703125 182.90785217285156 3140.259765625 190.6153106689453 3239.32763671875 197.580078125 3178.841552734375 203.13905334472656 15239.4248046875 210.13760375976562 3199.565673828125 279.1359558105469 2644.37060546875 284.5165100097656 3439.55517578125 308.5845947265625 3046.823974609375 352.3215637207031 13036.095703125 366.3373718261719 18161.6953125 380.3885803222656 22494.55078125 408.3836669921875 44075.0078125 497.4309387207031 7636.70849609375 524.4459228515625 14849.072265625 540.1336059570312 2913.844970703125 542.452880859375 12127.3671875 543.4161376953125 77841.7734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4J PEPMASS=569.499721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4J SCANS=2641 ADDUCT=[M+H]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-00lr-9600150000-a3db5967a5f613f4c9a2 MS2_EXPLAINED_INTENSITY=0.7473 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.75121307373047 184615.921875 63.27798080444336 1900998.0 64.5884017944336 163160.609375 67.05426788330078 984105.125 67.44855499267578 168315.140625 69.0699462890625 322077.6875 70.06509399414062 180732.59375 82.06521606445312 307288.84375 84.07666015625 193357.515625 84.07731628417969 185241.96875 84.07780456542969 268492.4375 84.0807876586914 71875792.0 84.08404541015625 250107.40625 84.2400894165039 165318.5 85.06480407714844 557108.4375 85.08414459228516 174035.5625 87.14632415771484 150986.28125 96.10945129394531 187137.28125 101.10746002197266 1016377.1875 109.08284759521484 153663.015625 111.09178161621094 969675.875 112.07583618164062 985993.875 119.72625732421875 151071.90625 122.67276763916016 171442.59375 126.88912963867188 187792.5625 129.10240173339844 33771004.0 130.08642578125 7959340.0 139.8754119873047 162926.328125 147.11293029785156 10738824.0 204.48741149902344 169061.140625 205.13343811035156 267548.59375 209.19979858398438 167145.4375 223.20140075683594 149299.21875 227.3893585205078 176785.71875 257.1966247558594 216685.0625 275.2079162597656 396442.8125 279.1918640136719 154641.625 291.8831787109375 148295.5 299.8392028808594 174613.046875 317.28253173828125 182962.953125 375.80615234375 156868.421875 378.7641296386719 174863.59375 385.2384033203125 152120.5 405.3840026855469 1180169.875 423.3759765625 229109.8125 423.3948059082031 7051776.0 441.4055480957031 725674.1875 466.1601257324219 185348.84375 529.52880859375 151946.828125 533.4802856445312 218728.125 551.4900512695312 1816193.5 569.5003051757812 41617716.0 570.5030517578125 299664.0625 576.1633911132812 175880.859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4K PEPMASS=591.481891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C32H64N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30(37)35-28(23-19-21-26-33)31(38)36-29(32(39)40)24-20-22-27-34/h28-29H,2-27,33-34H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29-/m0/s1 INCHIAUX=SDSBQGUNDGXEKL-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4K SCANS=2637 ADDUCT=[M+Na]+ EXACTMASS=568.49276 FORMULA=C32H64N4O4 SPLASH=splash10-03kc-2900030000-3d1e48ed380fb3eed3d9 MS2_EXPLAINED_INTENSITY=0.7245 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.986061096191406 2838.43896484375 63.12417221069336 2932.377197265625 65.83113861083984 10230.7724609375 65.83197021484375 16930.0234375 67.74871063232422 3445.453369140625 69.06996154785156 4525.5673828125 72.5371322631836 3012.01416015625 77.2873306274414 3128.5302734375 79.09656524658203 3271.23193359375 81.04478454589844 10144.2177734375 82.05261993408203 8487.4189453125 83.06041717529297 108748.3203125 83.62350463867188 3501.5166015625 84.08081817626953 264905.9375 93.04479217529297 87255.1875 93.04656982421875 6165.53076171875 95.06048583984375 6274.31396484375 101.10743713378906 4102.40771484375 103.05437469482422 4857.59033203125 103.6890640258789 3170.26513671875 106.26213073730469 3206.247314453125 110.06724548339844 5633.521484375 110.07138061523438 1039934.25 110.07630157470703 4292.34521484375 111.055419921875 14317.59375 111.91282653808594 3265.2333984375 113.07298278808594 3222.879150390625 113.74324798583984 3147.376953125 114.86656188964844 3450.9052734375 120.0809326171875 88871.6875 121.03984069824219 7115.59619140625 121.08428192138672 25615.91015625 129.1024169921875 65970.2109375 150.0584716796875 11655.763671875 151.08412170410156 24641.548828125 152.087646484375 5425.13134765625 161.1284637451172 3126.133544921875 169.09483337402344 6472.70654296875 170.09249877929688 779055.75 175.0257110595703 3208.32177734375 176.1183319091797 4872.7509765625 187.91880798339844 3008.798583984375 195.4492645263672 3804.926513671875 195.96563720703125 3536.933837890625 203.67721557617188 3480.224365234375 210.54180908203125 3335.203369140625 211.62542724609375 2857.27685546875 227.39016723632812 3475.488525390625 231.12437438964844 22806.0 278.0472717285156 3219.022216796875 298.18780517578125 7527.904296875 351.085693359375 3166.0224609375 359.31365966796875 4297.93505859375 387.3095397949219 7595.3291015625 404.36383056640625 5717.7158203125 423.3949279785156 14278.4033203125 432.3588562011719 20690.25390625 445.37677001953125 4253.48681640625 446.379150390625 7517.890625 463.3875427246094 4925.3505859375 464.390380859375 22783.861328125 485.5495300292969 3870.727294921875 495.34747314453125 3235.70263671875 499.9685363769531 3074.79833984375 519.1433715820312 3597.611328125 542.4437866210938 3838.915283203125 551.0264282226562 3700.549072265625 552.034423828125 3582.727783203125 558.2720947265625 3165.10791015625 560.4545288085938 4236.9501953125 574.4696044921875 34236.46875 592.4221801757812 4397.904296875 592.4296264648438 4960.8994140625 592.483154296875 832476.0625 593.4869384765625 9916.5546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4L PEPMASS=572.445129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4L SCANS=3817 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-003r-9700210000-1e94cd8bd36fcb099ef9 MS2_EXPLAINED_INTENSITY=0.8908 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01065444946289 91032.6953125 63.605224609375 127358.359375 67.0542984008789 88047.2578125 69.01309204101562 46434.71875 69.0699462890625 169308.1875 70.0652084350586 155025.8125 71.08556365966797 58579.08203125 73.39409637451172 40555.58203125 81.06995391845703 64493.515625 84.04439544677734 45228.984375 84.07759857177734 44418.75 84.080810546875 13579027.0 87.003173828125 42285.12890625 88.01346588134766 40477.16796875 95.08567810058594 61098.86328125 97.5833740234375 53577.37890625 101.10745239257812 234899.15625 101.64289093017578 37891.44921875 104.052978515625 227194.515625 104.94624328613281 40406.08984375 111.09181213378906 144911.828125 112.07589721679688 283385.3125 129.10240173339844 10925279.0 130.0863037109375 59143.62890625 130.10569763183594 96066.1171875 133.03179931640625 109163.234375 141.586669921875 44816.48046875 146.64297485351562 39603.546875 150.05841064453125 409610.8125 151.0617218017578 64680.1484375 186.45574951171875 47420.484375 227.38870239257812 57785.39453125 259.3406982421875 39016.98046875 263.956787109375 48395.13671875 278.153564453125 159878.5 367.34100341796875 108086.4453125 380.98089599609375 48037.07421875 382.40106201171875 41123.67578125 405.38421630859375 573980.6875 423.3948059082031 3096639.75 424.3987121582031 80497.765625 441.4056701660156 200574.921875 536.42626953125 42065.75 554.435546875 119000.21875 555.4193725585938 61748.54296875 561.6137084960938 41494.29296875 572.421630859375 133074.6875 572.4458618164062 2743977.25 573.4503784179688 73883.8671875 586.19580078125 45612.7109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4M PEPMASS=572.445315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4M SCANS=2802 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-003r-9700210000-c17b73d48847bfc36635 MS2_EXPLAINED_INTENSITY=0.8865 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.01066589355469 265148.90625 63.60517501831055 627584.6875 65.83643341064453 44094.14453125 66.82369232177734 44247.59375 67.05425262451172 811677.5625 67.76998138427734 51270.98046875 69.05716705322266 57035.015625 69.06893157958984 53360.6484375 69.06991577148438 638928.5625 70.06510925292969 247976.0625 71.08554077148438 372205.5625 73.811767578125 44922.00390625 81.06976318359375 169752.515625 82.0650405883789 138586.71875 84.06017303466797 155275.765625 84.07718658447266 321692.28125 84.08061981201172 65615492.0 84.08391571044922 441531.0 84.0848388671875 257046.5625 84.08566284179688 89701.890625 84.08680725097656 130191.5234375 84.08972930908203 62383.1640625 84.10031127929688 111216.1171875 84.46846771240234 44847.33984375 85.06492614746094 232532.234375 85.08418273925781 345557.09375 85.10115051269531 101758.5390625 87.02632141113281 105829.1796875 94.06510925292969 131751.421875 95.04907989501953 98070.46875 95.08556365966797 260378.703125 96.08074951171875 78250.9609375 101.10738372802734 1117255.5 102.05492401123047 99090.1875 102.09127807617188 70050.96875 104.05296325683594 625326.375 105.82349395751953 50440.97265625 109.1011734008789 130745.875 111.09178924560547 840197.0625 112.07354736328125 78368.9375 112.07579040527344 982201.75 112.36611938476562 47261.09375 118.78511047363281 52412.54296875 122.09646606445312 208616.5 129.0632781982422 93052.4609375 129.0956268310547 306483.625 129.10206604003906 52683432.0 129.10838317871094 276816.65625 129.11021423339844 146581.15625 129.13958740234375 93136.671875 130.08644104003906 390001.78125 130.10569763183594 356839.9375 133.0319061279297 347773.9375 133.18714904785156 48223.9609375 139.3065948486328 49295.140625 147.11276245117188 152358.859375 150.0583953857422 628617.625 152.14344787597656 52549.6328125 167.1177978515625 126635.8046875 177.1022491455078 108865.0703125 178.68345642089844 46564.23046875 180.4656982421875 47676.265625 212.9139404296875 48221.99609375 215.12135314941406 80684.984375 218.06961059570312 47844.3125 233.3068389892578 44607.87109375 245.8195037841797 45720.078125 260.142822265625 70385.9609375 261.12664794921875 127861.3046875 269.3782653808594 47366.54296875 278.15350341796875 975040.125 282.3595275878906 44203.1875 294.33660888671875 45914.00390625 312.32611083984375 161949.3125 313.0217590332031 64773.1796875 358.7655944824219 52627.81640625 378.3736877441406 224106.75 392.00775146484375 47473.9453125 405.3840637207031 2397217.25 423.3945617675781 16148042.0 424.38018798828125 100420.03125 424.3971252441406 377287.40625 441.4051818847656 1312887.75 478.4366455078125 257151.515625 536.4246826171875 193459.21875 554.4351196289062 679799.1875 555.4186401367188 434184.5625 572.445556640625 14403382.0 573.448486328125 266697.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4N PEPMASS=572.445416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h27-28H,3-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=NSBMZDCOMLYSJK-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4N SCANS=1341 ADDUCT=[M+H]+ EXACTMASS=571.43828 FORMULA=C31H61N3O4S SPLASH=splash10-00o0-9602020000-34b516cf46aeb6f48436 MS2_EXPLAINED_INTENSITY=0.9716 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.820682525634766 2933.544921875 64.73561096191406 2651.896728515625 67.05422973632812 15060.658203125 68.35009765625 2670.845947265625 69.06993865966797 9726.5087890625 70.06521606445312 5298.06103515625 71.0855941772461 8591.02734375 72.0802230834961 3674.498291015625 73.06476593017578 3944.005615234375 84.04442596435547 3562.177734375 84.0779800415039 4190.96826171875 84.08077239990234 875693.875 84.08411407470703 3216.965576171875 85.0840835571289 3639.640625 85.10106658935547 3254.175048828125 89.05970764160156 9277.501953125 89.87532043457031 3349.2041015625 90.39510345458984 2990.766357421875 95.08557891845703 5778.2802734375 101.10739135742188 22014.1953125 104.05293273925781 4893.43896484375 105.06985473632812 4783.33056640625 106.5301513671875 3538.34521484375 109.71751403808594 3059.689697265625 111.09178924560547 10246.5966796875 112.0757827758789 10297.931640625 129.1023406982422 605611.625 130.08633422851562 3603.00390625 133.0861053466797 8779.728515625 134.63929748535156 3043.7900390625 147.11289978027344 5111.4736328125 150.05853271484375 3794.30908203125 160.07421875 3502.63623046875 178.05889892578125 3675.61474609375 196.46458435058594 2850.586669921875 221.63372802734375 3557.57666015625 244.17742919921875 2867.622802734375 252.8057098388672 2932.227294921875 278.1531677246094 7183.5302734375 349.32122802734375 25500.28515625 367.3320007324219 232191.671875 368.336181640625 3831.032470703125 385.3430480957031 14664.9794921875 388.41162109375 3138.011474609375 400.7449645996094 2772.03076171875 417.32025146484375 3793.75048828125 468.3798522949219 37534.80859375 498.3731689453125 9996.6005859375 499.35638427734375 5641.8583984375 516.3574829101562 5627.54638671875 516.383056640625 250454.671875 516.4086303710938 6727.90234375 572.3900146484375 11049.5263671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4O PEPMASS=588.473267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-33(39)37-31(26-22-23-28-36)34(40)38-32(35(41)42)29-30-24-19-18-20-25-30/h18-20,24-25,31-32H,2-17,21-23,26-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=ORKRASZASFWDMJ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4O SCANS=3986 ADDUCT=[M+H]+ EXACTMASS=587.46621 FORMULA=C35H61N3O4 SPLASH=splash10-00ai-6900120000-9d755786f098273e1a1d MS2_EXPLAINED_INTENSITY=0.8499 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.23126220703125 266675.09375 65.38614654541016 1599117.625 65.90902709960938 279104.75 67.05422973632812 1123379.375 67.59052276611328 289110.46875 69.06995391845703 685463.9375 70.06510925292969 310942.1875 70.76506805419922 256566.890625 71.08549499511719 482861.9375 71.90241241455078 280968.71875 77.09297943115234 286264.59375 83.1147232055664 308216.40625 83.6551513671875 248665.1875 84.08077239990234 87965888.0 84.0841293334961 322971.25 85.06484985351562 297144.5 85.08407592773438 277015.5 88.42160034179688 255325.046875 88.79683685302734 249274.53125 93.06995391845703 869717.0 95.0492935180664 524233.65625 95.08546447753906 384420.65625 96.06880950927734 273590.34375 97.56029510498047 262491.03125 99.53456115722656 248115.203125 101.10736083984375 1973596.0 103.03192138671875 283234.34375 103.05427551269531 3370720.5 110.32310485839844 279620.96875 111.09184265136719 892774.125 112.07581329345703 1375150.25 120.08089447021484 46468404.0 129.10235595703125 57165248.0 130.0863494873047 8920404.0 147.11288452148438 12064663.0 166.08642578125 425631.09375 197.34991455078125 240946.0 208.18724060058594 261726.046875 213.04360961914062 256446.390625 217.76412963867188 262130.15625 224.06459045410156 284514.5625 228.58592224121094 280774.34375 230.44012451171875 251375.625 253.53305053710938 286787.125 276.4681091308594 324765.90625 287.3798828125 259216.953125 293.03070068359375 333225.71875 294.1808776855469 1282200.25 328.5557556152344 293690.65625 405.3839111328125 2667260.75 414.3731994628906 334316.53125 415.0728454589844 322136.03125 423.3946533203125 13785225.0 432.99920654296875 273796.125 441.4051818847656 1394009.125 442.3688659667969 585796.4375 538.1700439453125 318564.875 570.46240234375 1250126.875 588.4734497070312 34240880.0 589.4757080078125 443410.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4P PEPMASS=605.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H61N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-33(39)37-31(26-22-23-28-36)34(40)38-32(35(41)42)29-30-24-19-18-20-25-30/h18-20,24-25,31-32H,2-17,21-23,26-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=ORKRASZASFWDMJ-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4P SCANS=4499 ADDUCT=[M+NH3+H]+ EXACTMASS=587.46621 FORMULA=C35H61N3O4 SPLASH=splash10-03di-3900230000-8b1f00cd0ccf783e82ba MS2_EXPLAINED_INTENSITY=0.9493 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.93647384643555 3778.21630859375 67.60356903076172 3255.33056640625 68.04948425292969 9172.158203125 70.06517028808594 68215.78125 72.080810546875 12260.52734375 72.81486511230469 3197.567626953125 73.4778060913086 3234.849365234375 77.13334655761719 3371.798095703125 81.04473114013672 17188.9375 81.06985473632812 4085.48681640625 82.05245971679688 6308.6005859375 82.21846771240234 3218.296875 83.06040954589844 185549.234375 83.06204223632812 6191.7431640625 84.04439544677734 15159.103515625 88.96263122558594 3191.394775390625 93.04478454589844 148720.03125 93.04638671875 3326.013916015625 95.0604248046875 67138.71875 95.08550262451172 4803.47314453125 102.05490112304688 5652.474609375 110.0651626586914 3206.59912109375 110.06632995605469 3753.86865234375 110.06694030761719 4272.40087890625 110.07131958007812 1357847.375 110.07591247558594 5272.39453125 111.05535125732422 9381.541015625 111.0748291015625 3794.180419921875 120.08081817626953 20282.626953125 121.0842514038086 13651.0244140625 134.28884887695312 3977.51806640625 136.0757598876953 6477.12255859375 138.0663604736328 3436.727783203125 144.0658416748047 4058.726318359375 149.5969696044922 4028.691162109375 151.39671325683594 3394.295654296875 151.6826629638672 4249.236328125 156.0768585205078 19813.61328125 162.07598876953125 9954.7705078125 164.11831665039062 16907.919921875 174.58377075195312 3107.416259765625 180.10203552246094 4302.275390625 197.19198608398438 3027.910400390625 205.48973083496094 2989.83740234375 209.13986206054688 11961.55078125 214.87815856933594 3217.668212890625 223.0322265625 3351.779541015625 227.3865966796875 4395.23828125 229.4508056640625 3962.8935546875 237.1348419189453 4585.42431640625 255.14505004882812 18960.208984375 287.9330749511719 3138.514892578125 353.36785888671875 3929.611083984375 387.73968505859375 3203.499755859375 388.3688659667969 3950.78564453125 392.3531188964844 4953.5576171875 404.36370849609375 107597.078125 432.3586120605469 329707.25 450.36920166015625 5837.23828125 471.8833923339844 3786.952880859375 494.60980224609375 2915.100830078125 508.2416687011719 3574.42822265625 531.4270629882812 18573.021484375 532.1831665039062 3335.8583984375 545.4057006835938 3163.190673828125 549.4376220703125 566341.25 605.3900146484375 6920.54052734375 605.4696655273438 20643.10546875 605.5005493164062 25100.6796875 607.0048217773438 3395.041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4Q PEPMASS=538.457756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h27-28H,2-26,32H2,1H3,(H,33,35)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=YBDFXPHZUBRWIW-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4Q SCANS=3647 ADDUCT=[M+H]+ EXACTMASS=537.45056 FORMULA=C31H59N3O4 SPLASH=splash10-00dr-9000060000-9b8d15c94300c8d838f7 MS2_EXPLAINED_INTENSITY=0.5831 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069862365722656 173239.78125 59.828819274902344 1769455.125 70.06280517578125 217849.015625 70.06514739990234 49265060.0 70.06759643554688 162680.46875 73.26119995117188 133016.9375 74.49526977539062 149489.484375 84.08082580566406 5473841.5 85.22453308105469 140526.21875 101.10740661621094 488716.25 109.14478302001953 146654.421875 115.08675384521484 202717.9375 119.49222564697266 128085.71875 120.36985778808594 148306.53125 127.86714172363281 132245.5 129.04214477539062 126221.609375 129.1024169921875 1069926.75 130.0863494873047 750733.625 144.0351104736328 128728.78125 147.11300659179688 1006817.125 160.27487182617188 111344.5703125 165.2332305908203 134452.28125 180.21287536621094 155328.21875 195.56947326660156 162507.15625 200.4842071533203 115083.7109375 209.12879943847656 204443.859375 226.155029296875 328441.0625 227.948974609375 129086.8359375 244.1658477783203 1130382.375 296.4300842285156 155842.640625 312.47637939453125 132976.71875 329.29840087890625 135001.46875 363.4210510253906 144353.8125 364.35760498046875 2896869.25 392.3525390625 1918811.375 415.9207458496094 137893.625 458.0479431152344 124646.5390625 538.4048461914062 207012.8125 538.4581298828125 41324968.0 539.4613037109375 285793.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4R PEPMASS=528.437107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4R SCANS=3186 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-01si-9400070000-5704cd942960d49e7e4c MS2_EXPLAINED_INTENSITY=0.7764 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951477050781 69212.3125 56.71421813964844 88150.2421875 56.99378204345703 10573.2744140625 57.0699348449707 78813.8515625 58.71539306640625 107084.1015625 60.04443359375 439027.9375 63.745365142822266 11003.2021484375 66.22079467773438 11704.072265625 67.0542984008789 108474.0234375 69.06993865966797 53853.0 70.02880859375 38982.38671875 70.06515502929688 48169.02734375 71.08554077148438 56843.26953125 77.44416046142578 13729.802734375 81.06990814208984 44144.640625 82.06517028808594 66732.15625 83.08557891845703 27917.017578125 84.04443359375 19642.486328125 84.06024932861328 13960.890625 84.07747650146484 16445.43359375 84.08079528808594 3609708.25 85.06486511230469 24463.390625 85.10121154785156 42165.8046875 86.09642791748047 18908.818359375 87.05535125732422 12724.0615234375 90.12715911865234 10856.189453125 91.43270111083984 11156.638671875 93.37484741210938 12671.8251953125 95.08563232421875 73627.7578125 96.08086395263672 37014.01953125 98.09654235839844 91645.71875 101.10739135742188 111748.21875 102.09137725830078 20115.9453125 102.59307861328125 14409.427734375 108.08101654052734 12790.294921875 109.10140991210938 15802.62890625 110.06012725830078 12866.8798828125 110.09646606445312 12664.4326171875 111.09172821044922 44196.890625 112.07583618164062 35014.9921875 113.1074447631836 22189.771484375 118.71757507324219 12081.921875 122.67727661132812 10628.791015625 124.07591247558594 14852.255859375 125.10747528076172 31667.681640625 126.85202026367188 11577.392578125 127.08688354492188 17959.439453125 128.07077026367188 89091.03125 129.10240173339844 868450.0 129.1741485595703 12389.3154296875 130.0863800048828 536875.1875 137.96083068847656 11467.47265625 139.08676147460938 26273.09765625 141.10238647460938 25467.93359375 142.08641052246094 58102.96875 143.89097595214844 10609.23046875 146.11402893066406 11043.5986328125 147.1129150390625 259549.71875 153.1023406982422 91459.015625 157.0970001220703 17263.140625 157.32546997070312 11751.546875 159.1128692626953 33331.296875 163.08644104003906 17625.84765625 170.12901306152344 11958.7216796875 171.11288452148438 32632.626953125 175.42034912109375 12136.4482421875 177.8563690185547 11145.54296875 181.09713745117188 39338.81640625 184.008056640625 12233.2890625 189.2587432861328 10865.72265625 198.12384033203125 29318.853515625 199.10794067382812 133291.0625 199.36163330078125 10627.203125 203.25881958007812 10183.587890625 216.13450622558594 180168.1875 219.26651000976562 14286.837890625 234.14498901367188 55875.52734375 264.4635009765625 12957.9775390625 308.3316650390625 36839.828125 318.138427734375 11766.87890625 324.5176696777344 12923.9375 336.326416015625 97757.8203125 351.33770751953125 15530.4384765625 352.3213195800781 24566.890625 363.33746337890625 33933.1328125 368.2122802734375 12242.482421875 374.7316589355469 12528.9921875 381.3474426269531 39196.453125 382.3319091796875 103851.7421875 405.3844299316406 18358.294921875 423.3946533203125 63355.1171875 441.4067687988281 20406.61328125 482.74420166015625 14412.5390625 492.416015625 299062.6875 493.4009094238281 14549.7421875 498.618896484375 12095.6103515625 510.4267578125 1833978.25 511.0514831542969 11644.46875 511.42974853515625 29416.5234375 528.3954467773438 27790.119140625 528.4373168945312 2367782.0 529.441650390625 38220.20703125 552.2481079101562 11053.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4S PEPMASS=528.437012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4S SCANS=3297 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9500070000-0af951eed7a435284a9a MS2_EXPLAINED_INTENSITY=0.6522 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 118091.9609375 57.06993103027344 283557.59375 57.553619384765625 34393.9296875 58.71542739868164 492866.1875 59.166282653808594 41763.70703125 60.043087005615234 52234.91015625 60.0444450378418 2605492.0 61.047847747802734 56389.91015625 61.66639709472656 38532.84765625 63.17536544799805 41575.84375 67.05431365966797 139466.0625 69.06993865966797 47534.93359375 70.0652084350586 297239.625 71.06853485107422 67141.4609375 71.08556365966797 178558.296875 77.52934265136719 36276.12890625 78.87889099121094 41025.3828125 79.3840103149414 44065.09375 81.0699462890625 153754.53125 82.06517791748047 109529.3828125 84.080810546875 10326176.0 85.0649185180664 94407.296875 85.10127258300781 61167.12890625 95.08558654785156 162010.515625 95.6478271484375 38106.23046875 97.10115814208984 42791.375 98.09656524658203 48416.4140625 99.7563247680664 43326.16015625 101.10746002197266 167044.109375 102.0914535522461 69399.46875 111.09175109863281 72945.921875 112.08702087402344 83134.015625 123.31497955322266 42336.4921875 124.07614135742188 48435.5703125 124.94235229492188 40610.96875 128.0709228515625 90240.0546875 129.10240173339844 2262769.25 130.08642578125 2676417.5 136.04212951660156 46252.41015625 137.10752868652344 47597.5859375 147.1129150390625 2918326.5 147.11685180664062 50981.26171875 150.2732391357422 36034.73046875 153.10235595703125 160975.28125 153.52468872070312 40055.53515625 171.11346435546875 53956.86328125 181.0974578857422 64900.77734375 189.54669189453125 39722.90625 190.53916931152344 35399.34765625 198.12411499023438 54293.1015625 199.1080322265625 246351.75 216.1343994140625 256780.015625 216.9174346923828 40324.328125 220.03549194335938 35496.30859375 220.8582000732422 38017.109375 234.14508056640625 475033.5625 267.77349853515625 43111.5 278.92181396484375 36867.57421875 289.8180847167969 37384.953125 299.356201171875 39344.1171875 344.3424072265625 40767.453125 368.0619812011719 41968.79296875 382.3320007324219 134600.484375 436.0981750488281 43073.3125 441.406005859375 128852.2578125 443.2767333984375 39314.11328125 458.6612854003906 37375.765625 492.4156494140625 240793.59375 510.4268493652344 820580.875 528.4375 11813570.0 529.44091796875 292731.3125 544.1931762695312 43380.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4T PEPMASS=528.437203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4T SCANS=3087 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700220000-bd5077a65bc692650759 MS2_EXPLAINED_INTENSITY=0.8625 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049503326416016 63282.69140625 56.714202880859375 21009.892578125 57.06991195678711 31468.666015625 58.71540069580078 65869.609375 65.78148651123047 11904.5908203125 67.0542984008789 74776.40625 68.54915618896484 10033.1162109375 69.06993865966797 57650.66796875 69.21023559570312 10021.4765625 70.06521606445312 23597.6484375 70.51436614990234 11557.9853515625 71.08556365966797 43543.77734375 81.06990814208984 27740.009765625 82.51116180419922 11445.2900390625 83.08335876464844 12292.486328125 84.07653045654297 9933.8369140625 84.07710266113281 11766.45703125 84.08078002929688 4944548.5 84.08382415771484 26942.271484375 85.06485748291016 47890.125 85.0841064453125 26369.59375 85.10120391845703 13606.9765625 89.05989837646484 24288.552734375 89.76117706298828 12625.6865234375 94.06520080566406 24706.748046875 95.0491943359375 21131.01953125 95.08560180664062 36786.0703125 100.45751190185547 11234.0322265625 101.10741424560547 102953.2890625 111.091796875 67551.7109375 112.07585906982422 83687.4296875 129.1023712158203 4069437.5 129.1078338623047 14846.83984375 129.1084442138672 16533.93359375 130.08644104003906 23676.33203125 130.10562133789062 13326.2861328125 134.05783081054688 11958.759765625 134.682861328125 10994.2568359375 143.7565460205078 11675.3134765625 144.85012817382812 10898.1416015625 147.11306762695312 13984.8916015625 154.0059051513672 11800.0556640625 155.3671112060547 11304.1875 178.60841369628906 10543.7021484375 181.62374877929688 10540.5859375 189.4579315185547 14014.6875 192.02880859375 12108.974609375 194.3955535888672 13472.916015625 216.1342315673828 19540.15234375 217.92575073242188 12553.7626953125 234.1448974609375 52256.38671875 254.53350830078125 10756.447265625 303.326904296875 11405.71875 356.7265930175781 12332.3525390625 378.37359619140625 19564.80078125 405.3839416503906 208740.8125 423.394775390625 1315972.75 441.40496826171875 73899.296875 510.4267883300781 272796.84375 511.4105529785156 41463.3515625 528.4373779296875 1402849.625 529.4408569335938 46344.94140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4U PEPMASS=528.437134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4U SCANS=3346 ADDUCT=[M+H]+ EXACTMASS=527.42982 FORMULA=C29H57N3O5 SPLASH=splash10-0059-9700230000-9de42ebf1adfc2ff513c MS2_EXPLAINED_INTENSITY=0.8487 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04949188232422 209772.65625 56.714263916015625 52837.953125 57.06990432739258 162812.703125 58.715415954589844 214651.265625 60.04446029663086 659899.625 61.664398193359375 35309.859375 65.24893951416016 38647.44140625 67.05426788330078 184586.390625 67.38525390625 33405.43359375 68.62928009033203 29631.0234375 69.06999206542969 151088.359375 70.0652084350586 104313.5 71.08558654785156 129205.0859375 76.90508270263672 33152.66796875 81.06993103027344 92310.9375 82.06532287597656 37774.515625 83.9211196899414 37602.64453125 84.07669830322266 30923.734375 84.08080291748047 13682845.0 84.0843734741211 38088.328125 85.06485748291016 74455.3984375 85.08417510986328 34544.05078125 85.10125732421875 77880.3359375 95.08558654785156 84129.7265625 101.10741424560547 281867.53125 106.05011749267578 52087.03515625 111.091796875 183531.90625 112.07583618164062 266551.53125 115.119873046875 38439.52734375 128.0704803466797 34930.49609375 129.10238647460938 10367564.0 129.10870361328125 46689.83203125 130.08642578125 714929.8125 139.0869903564453 40251.390625 147.1129913330078 554193.3125 153.10232543945312 78980.921875 153.2056884765625 33344.0234375 165.7264404296875 33200.78125 199.10791015625 52980.44140625 216.13424682617188 56115.6015625 217.11842346191406 38285.453125 218.36444091796875 36455.109375 223.7686004638672 35838.171875 234.14511108398438 206684.4375 283.62713623046875 36487.8203125 295.4913635253906 40026.1328125 296.02154541015625 35501.38671875 327.86981201171875 33207.8828125 336.3262023925781 40285.86328125 348.6751403808594 37004.3125 378.1261291503906 35618.2890625 382.3321838378906 74273.59375 405.3844909667969 416791.78125 408.4786376953125 36157.32421875 418.0682373046875 36100.64453125 423.3948669433594 3143331.5 424.20172119140625 39862.71484375 441.4044494628906 200227.71875 477.7154235839844 35589.91015625 488.05316162109375 34375.1171875 492.4161682128906 81726.1015625 505.77703857421875 33943.13671875 510.4267883300781 849133.0625 528.4374389648438 4816139.5 528.464599609375 71792.078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4V PEPMASS=542.45254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4V SCANS=3352 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-7301090000-0cd2d8f7d04b151ff259 MS2_EXPLAINED_INTENSITY=0.8727 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06520462036133 324381.28125 58.27155685424805 451892.75 60.27273178100586 173455.28125 61.010711669921875 51507.58984375 67.05423736572266 274695.0 69.06997680664062 156947.9375 70.06514739990234 47563.6640625 71.08558654785156 254093.78125 74.05876922607422 62168.87109375 74.06009674072266 1171649.375 78.93126678466797 40378.88671875 81.06993865966797 165897.546875 82.06522369384766 186756.546875 83.0604019165039 234729.140625 83.08562469482422 111203.0546875 84.04444122314453 1892461.0 84.07749938964844 52792.82421875 84.07801055908203 47382.97265625 84.08082580566406 7756999.5 85.06488800048828 50450.37109375 85.076171875 45910.30078125 85.08421325683594 44550.72265625 85.10124969482422 122752.3984375 86.0237808227539 44695.640625 86.09648895263672 193620.78125 87.05548095703125 44689.50390625 95.08561706542969 184959.90625 97.10115051269531 51951.59765625 101.07103729248047 173920.46875 101.10745239257812 219435.625 102.05512237548828 115232.140625 108.70278930664062 38559.87890625 109.10139465332031 84386.4375 110.09666442871094 151577.515625 112.07589721679688 77838.875 112.11222839355469 301268.25 124.07609558105469 63627.3359375 127.08683013916016 52184.63671875 128.07081604003906 231789.46875 128.10719299316406 66207.3359375 129.10243225097656 1369032.875 130.05003356933594 608970.375 130.08642578125 1258403.0 137.10740661621094 38128.90625 139.12318420410156 62886.40625 142.6694793701172 30016.587890625 143.3544158935547 38968.07421875 145.3932647705078 36226.67578125 147.1129913330078 834993.9375 155.08181762695312 93632.0078125 155.11795043945312 205903.75 156.10202026367188 463998.40625 156.51290893554688 37064.671875 167.11813354492188 204415.75 169.09718322753906 55429.56640625 170.08139038085938 157003.671875 173.0921630859375 55875.4296875 173.12852478027344 79912.5546875 185.1285858154297 47137.73046875 187.10789489746094 183945.703125 187.55581665039062 34413.56640625 192.6568145751953 46192.84765625 195.1132049560547 58017.9296875 197.05422973632812 34898.203125 210.9128875732422 36717.6640625 212.1032257080078 123163.4765625 212.13961791992188 58688.890625 213.08706665039062 482737.0625 213.12368774414062 101980.6484375 227.3890838623047 42056.49609375 230.11373901367188 44396.98046875 230.15000915527344 378029.375 232.79879760742188 35957.43359375 236.56773376464844 38186.42578125 243.6615753173828 37412.984375 243.91876220703125 38360.796875 312.32684326171875 107687.4453125 344.61468505859375 41137.7734375 350.3421630859375 669683.4375 351.5830993652344 54475.06640625 352.32122802734375 80454.640625 377.3527526855469 127029.515625 378.336669921875 68124.5078125 395.3639831542969 173686.234375 396.3475036621094 787735.875 412.1280822753906 37442.640625 418.30377197265625 38560.64453125 423.35888671875 96466.4140625 433.2107849121094 41054.45703125 480.4175109863281 47382.96484375 488.8041687011719 40477.7421875 506.4320068359375 920455.75 507.3793640136719 532854.4375 507.415771484375 72417.8984375 508.7082824707031 39739.8515625 524.3887939453125 30599.9609375 524.4076538085938 663837.4375 524.4425659179688 10846089.0 525.44580078125 379086.875 539.8985595703125 45116.1875 542.453125 3710501.0 543.4566650390625 98877.6875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4W PEPMASS=542.45264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4W SCANS=3427 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-008c-9500060000-cf776e0198edaedd29a5 MS2_EXPLAINED_INTENSITY=0.7152 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.50740432739258 80191.78125 58.065216064453125 118563.9921875 58.271514892578125 96830.6015625 60.272708892822266 734749.5625 67.0542984008789 369068.65625 67.3011474609375 58880.93359375 69.06990051269531 145971.3125 69.30884552001953 59578.7421875 71.08558654785156 503902.1875 74.06007385253906 9194589.0 79.96436309814453 68259.0859375 81.06993865966797 232492.75 82.06522369384766 119872.25 83.08560180664062 117315.0859375 84.04441833496094 740205.75 84.08080291748047 14895026.0 84.08406829833984 75340.328125 85.03970336914062 62104.46875 85.06482696533203 141440.65625 85.10120391845703 267462.125 86.09654998779297 79047.8359375 88.01641845703125 56782.98828125 92.08871459960938 64135.80859375 95.08558654785156 330600.15625 96.92876434326172 68185.609375 101.07086181640625 81877.9609375 101.10741424560547 251286.3125 101.74327087402344 63785.50390625 105.69667053222656 61479.4921875 108.57266235351562 56857.734375 109.10128021240234 124324.75 110.0967025756836 69747.890625 111.091796875 134427.703125 112.07581329345703 127506.53125 112.11216735839844 76523.9140625 121.84911346435547 58953.875 124.2875747680664 59705.0703125 126.15325927734375 61423.65625 129.1023712158203 3248966.75 129.140380859375 65690.359375 130.0818634033203 81262.9375 130.08641052246094 5294031.0 142.69259643554688 71418.6953125 147.1129150390625 5984672.5 155.1180877685547 134284.59375 156.10211181640625 123709.640625 167.11798095703125 155942.609375 169.097412109375 84425.71875 180.0774383544922 67796.6875 195.11302185058594 126791.984375 195.29747009277344 59770.578125 212.13951110839844 141860.5625 230.15016174316406 277466.125 248.16065979003906 502961.0 274.69512939453125 63863.5625 293.34808349609375 58631.453125 304.8040466308594 61075.703125 345.4001770019531 69303.453125 350.3419494628906 249663.0 351.3373107910156 110102.0234375 352.3216552734375 144411.5 353.1738586425781 74682.609375 355.3604431152344 62908.17578125 355.7342224121094 60725.57421875 368.35272216796875 246622.21875 377.3531494140625 99122.2421875 378.3379211425781 76053.0625 396.34722900390625 425606.96875 480.41650390625 95770.921875 506.43206787109375 331222.21875 524.405517578125 99913.640625 524.4423217773438 2346982.75 542.452880859375 16873274.0 543.4558715820312 195821.953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4X PEPMASS=542.452515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4X SCANS=3476 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-003r-9700130000-504dd614489f4a0cb505 MS2_EXPLAINED_INTENSITY=0.8645 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.27156448364258 130223.734375 60.272701263427734 315994.6875 67.05428314208984 383823.8125 69.06991577148438 215672.28125 70.06517028808594 213524.984375 71.08553314208984 331991.59375 74.0600814819336 2297253.5 81.0698471069336 80396.8828125 81.99748992919922 72184.71875 84.04441833496094 298675.03125 84.07750701904297 92770.515625 84.08079528808594 21868178.0 84.08374786376953 109362.1953125 84.08402252197266 78361.2421875 88.52649688720703 70407.3125 91.31600952148438 73872.2890625 92.50160217285156 66649.65625 101.1074447631836 563658.125 102.05500030517578 112675.1640625 111.09178161621094 587313.125 112.07577514648438 351936.34375 121.51240539550781 68232.328125 125.29309844970703 85039.671875 129.1023712158203 17171228.0 130.05003356933594 143329.96875 130.0863800048828 1246208.25 147.1129150390625 1312597.75 158.1626434326172 65159.80859375 160.89768981933594 82882.203125 162.96279907226562 75715.8828125 179.72740173339844 105313.921875 200.63795471191406 77871.671875 206.75015258789062 62283.75390625 230.15008544921875 198809.875 241.66050720214844 80879.40625 248.16055297851562 194866.25 254.86679077148438 69658.5390625 268.7210998535156 81955.390625 275.5246887207031 70254.3125 293.6177978515625 74910.0 294.31500244140625 78537.421875 329.4107666015625 75254.4765625 350.3419494628906 111584.1171875 364.3553161621094 82721.3515625 396.3468017578125 227360.09375 405.38421630859375 509398.875 423.39471435546875 4682270.5 423.4134826660156 126710.1328125 441.4057312011719 225053.796875 506.4311828613281 165600.609375 524.4423828125 2530787.0 542.4530029296875 6592150.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4Y PEPMASS=542.452652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4Y SCANS=2931 ADDUCT=[M+H]+ EXACTMASS=541.44547 FORMULA=C30H59N3O5 SPLASH=splash10-00e9-9400170000-e9fe036dc1fef3a7154f MS2_EXPLAINED_INTENSITY=0.9558 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06520080566406 17467.806640625 58.27150344848633 182787.140625 60.27272033691406 13557.744140625 62.59177017211914 13283.41015625 67.05425262451172 124994.875 69.06986999511719 40425.38671875 70.06517791748047 53740.578125 71.08558654785156 47138.265625 74.06005096435547 43732.35546875 81.0699234008789 54093.453125 82.06514739990234 37293.7109375 84.04438781738281 130329.6484375 84.07778930664062 22677.68359375 84.08077239990234 4851727.0 84.0837631225586 16396.806640625 84.08418273925781 17363.271484375 84.73307037353516 14049.365234375 85.0842056274414 32581.689453125 85.10126495361328 25561.603515625 88.55670928955078 15340.771484375 94.0651626586914 143223.953125 95.0855712890625 53536.890625 95.26551818847656 13837.318359375 96.08078002929688 32855.43359375 98.0964584350586 14475.419921875 101.10736846923828 80572.71875 101.3298568725586 14055.140625 102.05501556396484 55625.52734375 108.080810546875 15973.482421875 109.10132598876953 17462.53515625 111.09172821044922 132115.15625 112.0757827758789 63666.796875 113.19254302978516 13882.615234375 123.09185028076172 45271.33984375 127.98907470703125 12193.45703125 129.10235595703125 2150120.25 130.0499725341797 149754.5 130.08645629882812 96739.3671875 135.6205596923828 15570.283203125 139.1231689453125 15030.8330078125 147.1128692626953 25420.30859375 150.0914764404297 22592.373046875 151.0866241455078 32831.98828125 151.12306213378906 21273.541015625 168.10203552246094 19145.51953125 171.96603393554688 13269.400390625 184.0970458984375 22334.9921875 188.96693420410156 12830.4091796875 213.12353515625 54301.87890625 227.15431213378906 14016.201171875 230.14984130859375 105977.3515625 335.3863525390625 13791.7255859375 396.3476257324219 36336.04296875 405.3843078613281 128430.0703125 423.3759460449219 33354.828125 423.3946228027344 934858.9375 423.4137268066406 19927.24609375 435.3969421386719 17053.0546875 441.4057312011719 46540.953125 489.4052429199219 43505.9140625 506.4317321777344 44241.6171875 507.4165344238281 114503.3203125 524.4422607421875 4191271.25 524.4951171875 24038.640625 525.4457397460938 105334.875 542.4285278320312 23995.888671875 542.4528198242188 178801.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX4Z PEPMASS=627.484199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H62N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(42)40-33(25-21-22-27-38)36(43)41-34(37(44)45)28-30-29-39-32-24-20-19-23-31(30)32/h19-20,23-24,29,33-34,39H,2-18,21-22,25-28,38H2,1H3,(H,40,42)(H,41,43)(H,44,45)/t33-,34-/m0/s1 INCHIAUX=SHIYJHPZJRTGBW-HEVIKAOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX4Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX4Z SCANS=3762 ADDUCT=[M+H]+ EXACTMASS=626.47711 FORMULA=C37H62N4O4 SPLASH=splash10-003r-3900102000-3b8c317f4b7ca03a564f MS2_EXPLAINED_INTENSITY=0.819 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05432891845703 111713.5546875 67.316162109375 36578.45703125 68.67314910888672 39852.61328125 68.78229522705078 36383.5390625 69.0699234008789 52078.4375 69.7207260131836 266312.375 70.06512451171875 56555.50390625 71.08560180664062 89732.734375 75.30284881591797 37341.06640625 76.32683563232422 36546.625 78.44783782958984 45644.03515625 80.29975128173828 35896.22265625 80.66635131835938 45418.79296875 81.37720489501953 39533.1875 84.07767486572266 44278.09375 84.07801055908203 68709.484375 84.0808334350586 9088770.0 85.06492614746094 50215.71875 85.084228515625 69038.4609375 85.10137176513672 39981.69921875 87.42340850830078 45570.24609375 91.0543212890625 43789.73828125 98.09647369384766 43016.90625 101.10741424560547 94117.9609375 102.31993865966797 44267.4765625 104.32078552246094 39721.0390625 109.28821563720703 46636.6953125 111.09182739257812 152716.859375 112.07588195800781 115305.1171875 113.10765075683594 49110.97265625 114.2192611694336 45312.34375 115.05439758300781 312401.71875 117.0574951171875 226286.78125 118.06537628173828 230775.65625 120.59224700927734 40779.54296875 122.77645111083984 38203.82421875 129.0980682373047 54710.2421875 129.10243225097656 4944361.0 130.0653076171875 1082123.875 130.08645629882812 1384956.75 132.0809783935547 2548544.25 135.1580352783203 36281.30859375 142.0653076171875 451531.90625 142.08627319335938 50180.890625 144.0808563232422 197953.78125 145.17967224121094 42695.56640625 146.0602264404297 611094.5 147.1129913330078 2173814.0 147.11688232421875 72195.609375 150.05831909179688 64504.37890625 158.06011962890625 77498.015625 158.08395385742188 68602.9296875 159.09182739257812 6828000.5 160.07579040527344 241067.9375 160.0951690673828 68252.4375 163.35958862304688 35306.91015625 165.56524658203125 37545.44140625 169.07603454589844 218389.296875 170.06021118164062 675839.5625 187.0869598388672 203594.046875 188.0707550048828 575658.125 205.0973358154297 196793.015625 211.20013427734375 40777.25390625 213.4979705810547 40033.25390625 220.41807556152344 41202.6171875 221.56500244140625 39637.31640625 221.99647521972656 40017.19140625 225.1387481689453 48147.84375 252.98550415039062 48439.30078125 255.35250854492188 40837.515625 259.4836120605469 43070.79296875 288.1709899902344 80933.921875 293.2648620605469 39537.85546875 298.15557861328125 50386.67578125 333.19287109375 112499.921875 352.32171630859375 111202.4921875 397.4368896484375 44034.83984375 405.38427734375 126337.9609375 410.5837097167969 39918.19140625 414.969482421875 47255.09375 423.3948669433594 1491677.875 435.3746643066406 69347.9765625 441.4055480957031 61182.42578125 453.38427734375 516239.6875 480.97430419921875 46058.62109375 481.37982177734375 340300.9375 484.8061828613281 42597.62890625 609.47412109375 93931.140625 610.4556274414062 40748.375 627.398193359375 173904.03125 627.4847412109375 5781282.5 627.5189208984375 107504.09375 627.5288696289062 60207.3671875 628.4883422851562 97432.21875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX50 PEPMASS=604.468466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX50 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX50 SCANS=3216 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-0f8i-4900004000-b26b5bb0b1ecfb90d465 MS2_EXPLAINED_INTENSITY=0.7396 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.71504974365234 72816.6796875 67.05424499511719 134432.90625 67.16337585449219 879251.3125 76.87850189208984 71345.7421875 81.0699691772461 82402.53125 82.99603271484375 68677.1953125 84.080810546875 15865981.0 85.0648193359375 86369.1328125 85.10118865966797 94690.53125 91.05236053466797 127239.546875 91.05428314208984 6160848.0 91.0569839477539 93693.828125 94.06524658203125 104200.9921875 94.87556457519531 77732.984375 95.08558654785156 158483.609375 98.09654235839844 99836.109375 98.759765625 74100.359375 101.10743713378906 272155.625 107.04927825927734 157499.90625 109.06491088867188 225878.875 109.1012191772461 86067.28125 111.09197235107422 84513.25 118.0653076171875 204394.203125 119.0492935180664 4303791.5 126.45074462890625 70960.5 128.820556640625 80652.828125 129.10238647460938 3185684.75 129.4478759765625 59787.00390625 130.04087829589844 76624.9296875 130.0818634033203 97028.9296875 130.08641052246094 6097798.5 136.06900024414062 99791.703125 136.07582092285156 20443528.0 137.07908630371094 80515.59375 141.43258666992188 71992.2734375 141.7394561767578 78447.6015625 142.4573974609375 70090.7734375 147.04408264160156 138287.5 147.11293029785156 8506494.0 155.7212677001953 72146.3828125 159.6972198486328 73079.125 175.1941375732422 84141.7578125 190.20079040527344 73922.15625 193.62557983398438 70578.1328125 201.70639038085938 73517.46875 212.8912353515625 82851.5625 213.96133422851562 68887.2421875 292.16583251953125 153416.546875 293.15032958984375 97609.015625 310.1763610839844 411461.5 375.7030334472656 66962.8046875 430.3680114746094 560263.125 441.4053955078125 252520.859375 444.9131774902344 81766.265625 458.36376953125 366831.84375 586.4577026367188 293670.125 600.307861328125 74982.25 604.4046020507812 154682.0 604.468505859375 21040440.0 605.4722900390625 104128.9140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX51 PEPMASS=604.46835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(40)37-31(21-19-20-27-36)34(41)38-32(35(42)43)28-29-23-25-30(39)26-24-29/h23-26,31-32,39H,2-22,27-28,36H2,1H3,(H,37,40)(H,38,41)(H,42,43)/t31-,32-/m0/s1 INCHIAUX=VNLADRALHYFCTO-ACHIHNKUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX51 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX51 SCANS=3291 ADDUCT=[M+H]+ EXACTMASS=603.46112 FORMULA=C35H61N3O5 SPLASH=splash10-003r-9800201000-2e8847821e0e8df6be61 MS2_EXPLAINED_INTENSITY=0.8801 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05428314208984 530916.0625 67.1633529663086 399850.09375 69.0699234008789 251233.703125 70.06517791748047 173457.71875 73.64820098876953 80952.6171875 81.69564819335938 89828.3515625 84.07743835449219 139674.28125 84.0807876586914 35340176.0 84.08374786376953 162042.515625 84.87562561035156 90908.6328125 85.0647964477539 165626.28125 85.18109893798828 84006.8671875 87.60053253173828 78937.6328125 91.05426788330078 368058.5 92.03765106201172 81513.859375 94.06527709960938 102013.21875 95.04933166503906 99721.46875 95.08554077148438 101771.09375 98.17372131347656 114155.3125 101.10747528076172 768403.75 102.90164184570312 97377.515625 105.48697662353516 98730.2421875 107.04925537109375 174742.0 111.0917739868164 311045.6875 112.07587432861328 562391.375 113.18394470214844 86237.078125 116.43400573730469 100986.78125 119.04938507080078 486930.59375 122.59651947021484 94718.765625 123.0441665649414 166088.296875 129.09605407714844 137084.96875 129.09693908691406 115638.96875 129.1023712158203 28976330.0 129.10791015625 100947.1015625 129.10850524902344 107307.828125 129.11080932617188 98363.90625 130.08636474609375 438500.375 130.10581970214844 156281.328125 136.07583618164062 1717173.5 142.52798461914062 86179.3984375 147.11300659179688 360181.46875 158.0240936279297 83808.9375 165.05470275878906 245050.296875 179.09535217285156 98062.3359375 182.08128356933594 175895.140625 182.5825958251953 82458.171875 231.09909057617188 89341.28125 247.1442413330078 179256.078125 249.1208038330078 78536.578125 256.6087646484375 92444.8046875 278.0393981933594 91281.96875 279.5943603515625 87924.34375 301.4893493652344 87390.375 310.1759948730469 461981.25 390.37249755859375 88965.3203125 405.3842468261719 1598084.75 417.0723876953125 97514.6015625 423.3948059082031 9987043.0 441.406005859375 556851.875 441.4217834472656 99910.140625 498.42755126953125 423494.375 527.4893188476562 91598.578125 549.74169921875 93618.28125 586.4576416015625 524661.8125 587.4408569335938 183267.296875 604.4686279296875 8142356.0 604.5009155273438 156229.890625 605.4727783203125 200629.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX52 PEPMASS=600.45166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX52 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX52 SCANS=2766 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-6400109000-e168bd87799281e398d6 MS2_EXPLAINED_INTENSITY=0.5535 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.20999908447266 60639.0703125 66.71704864501953 814975.875 67.05428314208984 192291.328125 67.63678741455078 58463.03125 68.04949188232422 215040.421875 69.06996154785156 89305.453125 70.01677703857422 69324.0078125 70.06514739990234 8438656.0 70.06710052490234 118561.5078125 70.06747436523438 47023.68359375 70.16658020019531 55405.8984375 71.04915618896484 496218.34375 71.08557891845703 439948.1875 72.08081817626953 675689.1875 74.02360534667969 83625.6328125 75.02644348144531 88746.1640625 81.06986999511719 204910.8125 82.4901351928711 56476.49609375 83.74678039550781 65539.1875 84.08080291748047 108090.8125 85.07601928710938 246978.421875 85.10120391845703 113036.9765625 87.0263671875 83055.03125 88.07571411132812 177799.328125 88.71302032470703 58724.54296875 90.55732727050781 56639.00390625 95.06043243408203 1057198.375 95.0855941772461 229539.921875 97.07608032226562 644254.6875 98.0600814819336 191081.484375 102.05493927001953 71913.453125 104.05293273925781 356266.78125 104.78349304199219 51926.21875 109.10118865966797 73192.2265625 111.87611389160156 59897.6328125 112.08702850341797 2797836.5 113.07102966308594 234642.75 114.1026611328125 565651.4375 115.08670806884766 1286483.0 116.07071685791016 937069.875 120.02960968017578 57026.80078125 122.53480529785156 55553.7421875 130.0975799560547 458012.84375 133.03184509277344 383649.75 136.0760498046875 81299.515625 140.0819549560547 153325.90625 147.72254943847656 58257.50390625 150.05841064453125 266730.0 153.10232543945312 136897.828125 158.0924530029297 1394134.625 158.0962371826172 115806.3984375 167.9084014892578 62699.9296875 175.1190643310547 700339.3125 178.0587158203125 233111.875 184.07904052734375 121539.2578125 195.12432861328125 67798.0859375 232.94825744628906 61985.5703125 243.12843322753906 61975.921875 246.12734985351562 174605.828125 248.92591857910156 54787.47265625 264.651123046875 59816.46875 272.1065368652344 87728.078125 289.1330261230469 319579.21875 292.40179443359375 57587.73828125 312.32623291015625 691836.6875 320.2911071777344 61820.75390625 335.9863586425781 60608.78515625 371.3310852050781 61262.66796875 382.21319580078125 60228.86328125 406.3793640136719 157199.96875 409.3794250488281 86542.03125 410.36279296875 355127.59375 415.7958679199219 62240.98828125 434.3740234375 124358.9453125 445.3760986328125 65481.3984375 451.4007568359375 415674.28125 452.38458251953125 86543.234375 463.3872985839844 179407.125 469.4112854003906 1339740.375 505.2622985839844 60847.54296875 600.4515991210938 20881672.0 600.5154418945312 212327.40625 601.455322265625 147440.453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX53 PEPMASS=600.451467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Met-Arg (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C31H61N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-26(23-25-41-2)29(38)36-27(30(39)40)21-20-24-34-31(32)33/h26-27H,3-25H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=SAPMKEPWAHEPLS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX53 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX53 SCANS=3736 ADDUCT=[M+H]+ EXACTMASS=599.44443 FORMULA=C31H61N5O4S SPLASH=splash10-0udi-6400109000-708212b666f599e08ae0 MS2_EXPLAINED_INTENSITY=0.5626 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.71707916259766 470957.21875 67.05429077148438 123155.984375 68.04952239990234 122975.671875 68.49772644042969 22632.416015625 69.01812744140625 22631.77734375 69.06991577148438 50069.45703125 69.52180480957031 28569.76953125 70.06290435791016 29216.517578125 70.06517028808594 5027391.5 71.0491943359375 314186.5 71.08558654785156 215621.578125 72.0808334350586 499063.78125 74.06011199951172 43000.765625 75.02630615234375 79419.78125 81.0699234008789 108613.1171875 82.11878204345703 22052.494140625 83.08558654785156 47797.96875 84.08081817626953 45204.171875 85.0760726928711 206907.515625 85.10124969482422 124693.9765625 87.0263671875 29694.712890625 88.07575988769531 118698.7734375 89.66683197021484 24066.712890625 95.0604476928711 516993.09375 95.08562469482422 172507.140625 97.07610321044922 348757.84375 97.10128021240234 48246.0 98.0601577758789 128315.765625 100.07584381103516 30827.6796875 102.05503845214844 38710.859375 104.05300903320312 233265.640625 104.89291381835938 22626.81640625 108.08085632324219 35606.86328125 109.10126495361328 69910.8515625 110.185791015625 22291.43359375 110.98777770996094 21456.8046875 111.11695098876953 29438.43359375 112.08708190917969 1802209.0 113.0711441040039 190950.65625 114.10270690917969 358405.875 115.08183288574219 20500.955078125 115.08675384521484 727579.75 116.07076263427734 514956.96875 121.98237609863281 22927.958984375 123.1169662475586 27349.14453125 125.071044921875 23846.56640625 129.1023712158203 31033.029296875 130.09762573242188 320969.25 133.0319061279297 255392.5625 140.08206176757812 51561.125 140.4447479248047 20179.5703125 145.1105194091797 24060.716796875 150.0585174560547 173907.515625 153.10247802734375 95984.171875 157.1087188720703 34955.0625 158.092529296875 699853.3125 159.07638549804688 26688.736328125 175.1190948486328 460884.96875 178.0975799560547 39589.98046875 184.07916259765625 47675.42578125 195.12432861328125 46363.921875 205.10032653808594 21182.404296875 224.1029510498047 22033.84375 246.1276092529297 69858.8671875 259.5602722167969 26518.07421875 272.1067199707031 59935.12890625 277.1725158691406 22213.25 285.1497802734375 21317.24609375 289.1328125 169671.0 306.15972900390625 27132.21484375 312.3263244628906 357914.96875 332.01214599609375 23575.318359375 406.37982177734375 36434.32421875 409.3787536621094 30164.400390625 410.3630065917969 223582.78125 414.5133056640625 23193.392578125 429.68597412109375 27460.92578125 434.37432861328125 86696.4609375 445.47601318359375 23545.453125 451.40106201171875 254422.546875 452.38525390625 86248.34375 469.4113464355469 871602.1875 583.4244995117188 31973.236328125 600.3887939453125 85198.3046875 600.4519653320312 12441303.0 601.4569091796875 60413.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX54 PEPMASS=591.417969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX54 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX54 SCANS=4594 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900010000-4b19270103f1ab4259f9 MS2_EXPLAINED_INTENSITY=0.8316 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.71314239501953 37093.7109375 65.86866760253906 5162.224609375 69.04473876953125 8966.8349609375 70.06517028808594 76682.7890625 71.08560180664062 9355.7568359375 74.0600814819336 11034.7734375 77.03874206542969 5056.47607421875 81.06997680664062 10120.7705078125 86.09644317626953 6506.4931640625 87.0262680053711 8534.8515625 87.04399871826172 7119.580078125 91.05426025390625 30199.552734375 93.06995391845703 72212.265625 95.04920959472656 15839.5888671875 95.08553314208984 6859.0830078125 99.8504638671875 5216.28857421875 101.04336547851562 5131.1611328125 102.05501556396484 19489.251953125 103.0543212890625 229674.359375 104.05294799804688 98187.5 105.86910247802734 5554.7841796875 106.65422821044922 5012.19287109375 117.46591186523438 5705.90869140625 118.06521606445312 7967.0703125 120.07506561279297 10678.314453125 120.08079528808594 3296415.0 120.0865707397461 8671.638671875 120.0880355834961 9402.3916015625 121.06502532958984 8460.0478515625 121.0841293334961 14524.4228515625 133.03195190429688 94358.2109375 136.0756378173828 12985.302734375 137.0790557861328 6261.52734375 144.08071899414062 5777.7197265625 150.0584259033203 336607.3125 170.60037231445312 5663.34033203125 203.1180419921875 8496.3095703125 251.12147521972656 5418.69140625 297.1265869140625 16351.578125 352.4303283691406 6016.56201171875 374.4234313964844 4953.76708984375 414.334228515625 14948.7587890625 414.3732604980469 163899.5 432.3442687988281 17717.740234375 442.36810302734375 122222.3125 457.96966552734375 5460.66455078125 461.9772033691406 6294.04248046875 477.5205078125 5796.5419921875 501.3663330078125 7986.1982421875 535.354736328125 7292.92041015625 591.4163208007812 814192.375 592.4205932617188 7413.5029296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX55 PEPMASS=591.418823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX55 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX55 SCANS=4119 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-00di-0900000000-02a0e55476258864d71e MS2_EXPLAINED_INTENSITY=0.976 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05429077148438 76626.609375 68.94022369384766 13919.359375 69.06991577148438 35249.73828125 71.08557891845703 89687.3125 74.0237045288086 66766.7578125 74.06011199951172 80696.203125 75.02629089355469 14516.7509765625 75.31637573242188 13670.5029296875 77.03861999511719 125082.7421875 79.05424499511719 42469.984375 81.06990814208984 68624.859375 83.0855712890625 27827.93359375 84.04439544677734 30509.220703125 85.0284194946289 41895.52734375 85.10121154785156 50747.02734375 87.02631378173828 186851.796875 91.05424499511719 508418.40625 93.06990051269531 1073821.375 95.04920196533203 260840.265625 95.08552551269531 122555.875 95.16219329833984 14095.6318359375 97.10121154785156 32616.044921875 97.3857650756836 13867.3486328125 100.4106674194336 15580.064453125 101.70005798339844 14058.8388671875 102.04653930664062 20811.943359375 102.05504608154297 252837.15625 103.0542984008789 3494335.75 104.04979705810547 18035.75390625 104.05020904541016 26607.76171875 104.05291748046875 1563699.5 105.036865234375 23814.587890625 105.04476165771484 63158.875 105.06983947753906 22482.66015625 107.04917907714844 26740.283203125 109.10115051269531 34852.45703125 118.0652084350586 109095.9765625 119.0728759765625 81219.8828125 120.04678344726562 28371.404296875 120.05894470214844 19075.498046875 120.06200408935547 17279.591796875 120.06863403320312 36523.25390625 120.07188415527344 93456.578125 120.07347106933594 133534.40625 120.07501983642578 377222.25 120.07610321044922 312388.625 120.07756042480469 1047289.0 120.08069610595703 55412336.0 120.08638763427734 341135.34375 120.08808135986328 123212.8359375 120.08990478515625 45067.66015625 120.09110260009766 65400.51171875 120.10120391845703 27338.818359375 120.11554718017578 21066.240234375 120.11673736572266 12758.564453125 121.0648193359375 75695.953125 121.07757568359375 21437.404296875 121.08421325683594 183296.703125 130.065185546875 54388.1015625 130.53089904785156 17758.806640625 131.04916381835938 52391.11328125 132.0808868408203 21668.171875 133.03187561035156 1377316.5 144.08078002929688 51250.828125 148.0758056640625 41310.359375 150.05836486816406 4277900.0 152.3746795654297 16324.896484375 158.09645080566406 118406.234375 163.11167907714844 21508.55859375 174.76544189453125 15270.1103515625 192.67538452148438 18816.828125 203.1180419921875 106320.0 227.39013671875 15613.751953125 251.12156677246094 81859.8984375 280.0999450683594 22416.2890625 280.8387756347656 14944.6298828125 295.1606140136719 14724.5625 297.1268310546875 331450.8125 383.0690002441406 15586.5634765625 414.37310791015625 2205911.5 415.3773498535156 27283.376953125 442.3680725097656 1656543.125 442.3892822265625 26616.705078125 443.3710632324219 19028.693359375 543.4149780273438 27385.8828125 545.9488525390625 28757.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX56 PEPMASS=591.418895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Phe (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(37)35-30(26-27-41-2)33(38)36-31(34(39)40)28-29-23-20-19-21-24-29/h19-21,23-24,30-31H,3-18,22,25-28H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=MBJDEDPGRMYYHQ-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX56 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX56 SCANS=2589 ADDUCT=[M+H]+ EXACTMASS=590.41173 FORMULA=C34H58N2O4S SPLASH=splash10-03k9-2900020000-ed2288ff56efb2bc2684 MS2_EXPLAINED_INTENSITY=0.4753 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.09575271606445 2952.411376953125 63.7280387878418 3066.855712890625 64.88818359375 3510.32568359375 65.16940307617188 2980.037353515625 65.94276428222656 29793.142578125 65.95842742919922 3242.489990234375 66.25012969970703 3436.915283203125 67.05429077148438 4934.53857421875 70.0652084350586 10490.1875 70.6954116821289 3531.64501953125 71.4912338256836 3125.163330078125 72.06722259521484 3672.882080078125 75.8194580078125 3375.194580078125 79.72016906738281 3144.915771484375 80.09815216064453 3079.166748046875 81.0447998046875 11998.61328125 81.1368637084961 3111.69921875 82.05260467529297 6608.11767578125 83.0604248046875 134941.640625 84.05746459960938 5096.955078125 84.06379699707031 15433.06640625 84.080810546875 322091.03125 85.077880859375 5880.96484375 85.08419036865234 57208.55078125 89.05977630615234 4500.1630859375 93.0447769165039 100543.65625 93.04656219482422 6877.57861328125 93.2840576171875 3177.628173828125 94.04176330566406 3849.092529296875 94.04813385009766 10790.62109375 95.06040954589844 8569.1015625 101.10746002197266 4782.138671875 101.79397583007812 3709.1806640625 103.05430603027344 11901.2060546875 106.0488052368164 4398.4716796875 110.06714630126953 6214.98681640625 110.07135009765625 1231995.125 111.05545806884766 14627.2255859375 111.06845092773438 45031.05859375 111.07093811035156 4118.22021484375 111.07475280761719 248031.140625 111.07727813720703 9804.0048828125 111.0917739868164 5133.2451171875 112.07579040527344 3760.00048828125 120.0809326171875 165575.5 121.03990173339844 12286.662109375 121.08422088623047 45141.2890625 121.84474182128906 3216.762451171875 122.087646484375 6248.09033203125 123.4135513305664 3184.040283203125 129.10238647460938 77279.2734375 130.10569763183594 16660.2421875 134.318115234375 3512.0283203125 144.1021270751953 5312.0576171875 150.0584716796875 9516.2431640625 152.05429077148438 8196.1015625 153.06585693359375 9907.244140625 163.56417846679688 3234.65625 164.34434509277344 3052.0673828125 170.0924835205078 900447.5 171.0896453857422 28636.7734375 171.09579467773438 230665.1875 176.11837768554688 4752.02392578125 181.3009490966797 3922.8544921875 218.69212341308594 3811.103271484375 231.12428283691406 24035.3984375 232.12767028808594 12687.953125 252.43771362304688 3852.9189453125 298.1876220703125 5893.72900390625 299.1915588378906 3400.788818359375 358.3109436035156 10029.1669921875 359.31402587890625 5074.955078125 360.3169250488281 5432.00439453125 362.0278625488281 4126.58056640625 386.3060302734375 11111.6396484375 387.30877685546875 8119.43701171875 405.3677062988281 7555.23876953125 406.3870544433594 5168.05712890625 424.3985290527344 13254.8974609375 432.3583679199219 8413.4306640625 433.36273193359375 23048.369140625 504.5097961425781 3674.2294921875 543.44677734375 12570.578125 561.4564208984375 10049.205078125 575.472900390625 52608.31640625 593.3683471679688 5945.07568359375 593.4830932617188 681095.6875 594.4859008789062 4746.6318359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX57 PEPMASS=541.403386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX57 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX57 SCANS=2306 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00di-9004000000-4b3593b9f932c0e64df9 MS2_EXPLAINED_INTENSITY=0.9588 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.260433197021484 6334.36279296875 61.15611267089844 5767.48046875 65.15913391113281 5385.02392578125 65.17105865478516 6853.60107421875 65.29510498046875 5764.9833984375 67.0543441772461 6706.45361328125 68.04950714111328 7795.52880859375 70.06244659423828 7522.2177734375 70.0628890991211 9662.390625 70.06515502929688 2392941.75 70.06758117675781 8656.4853515625 70.06786346435547 8284.642578125 70.31967163085938 6199.88720703125 71.06842803955078 7033.201171875 71.08557891845703 22645.705078125 71.33423614501953 5879.37060546875 73.17842102050781 5874.18603515625 77.92588806152344 5694.466796875 79.29966735839844 5781.9091796875 83.2012939453125 6116.68408203125 84.0444564819336 13593.3603515625 84.08084106445312 42479.3203125 89.05976867675781 11879.38671875 90.94469451904297 5771.73193359375 91.10189056396484 6610.36865234375 95.08558654785156 10167.1123046875 97.02822875976562 5604.40771484375 98.06063842773438 5912.107421875 99.18766021728516 5189.1484375 105.06986999511719 10956.47265625 129.1024627685547 27945.708984375 130.0500030517578 15157.357421875 140.16920471191406 7654.69140625 146.49029541015625 6574.390625 153.10243225097656 9706.3505859375 187.90963745117188 5924.89208984375 215.94970703125 5971.8955078125 247.11129760742188 43484.48046875 265.2940368652344 5931.52392578125 268.5409851074219 6677.8779296875 282.0834655761719 6126.38134765625 308.23333740234375 6120.412109375 308.295166015625 564778.3125 309.2984619140625 8580.837890625 323.62591552734375 6735.7333984375 336.2900695800781 771293.8125 336.3044128417969 8145.13623046875 337.29345703125 12478.6015625 348.0505065917969 6172.96533203125 395.3636474609375 8396.2998046875 437.3379821777344 58619.15625 485.3412780761719 87170.078125 531.016357421875 6310.59033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX58 PEPMASS=541.403564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H56N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)31-26(23-25-37-2)29(34)32-24-20-21-27(32)30(35)36/h26-27H,3-25H2,1-2H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=ARZSVERPYRGZOD-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX58 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX58 SCANS=4342 ADDUCT=[M+H]+ EXACTMASS=540.39608 FORMULA=C30H56N2O4S SPLASH=splash10-00di-9101000000-87c60e76a0fad4efc6b9 MS2_EXPLAINED_INTENSITY=0.9582 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.94338607788086 19907.365234375 59.37997817993164 23022.091796875 67.05429077148438 32983.91796875 68.04955291748047 27258.75 69.0699234008789 100805.65625 69.59569549560547 19776.1484375 70.02884674072266 130132.5625 70.0624771118164 32179.67578125 70.0627670288086 26380.951171875 70.0651626586914 7104475.0 70.06787109375 29685.4765625 71.06848907470703 25683.765625 71.0855941772461 31378.599609375 72.08082580566406 87223.1875 72.97423553466797 20514.099609375 77.4736557006836 19744.599609375 80.97232055664062 20603.62890625 81.06993103027344 22948.060546875 84.0444107055664 33437.44921875 84.0808334350586 102198.9375 85.03959655761719 20447.30078125 86.09474182128906 39890.28125 86.09648895263672 1347659.125 86.09823608398438 43808.25390625 87.05538177490234 24319.13671875 88.03936767578125 1420844.375 88.04116821289062 47978.671875 92.93241119384766 20567.28125 93.20565795898438 19865.44140625 95.08563995361328 55007.72265625 98.02369689941406 26087.9609375 99.08845520019531 21635.14453125 102.05506896972656 88455.71875 109.00019073486328 18371.529296875 110.02375030517578 41723.06640625 112.93347930908203 20576.22265625 113.10742950439453 44274.1640625 129.1023712158203 47509.38671875 129.74453735351562 18110.0078125 130.050048828125 23355.306640625 132.1020965576172 958826.375 135.3877716064453 22653.283203125 138.09129333496094 19331.6953125 141.1023406982422 33781.3515625 156.1019744873047 31481.26171875 187.1080322265625 23584.755859375 200.25096130371094 19431.435546875 201.10577392578125 27562.193359375 201.12362670898438 70192.8984375 212.0918731689453 22995.56640625 247.1116180419922 87696.578125 260.5877990722656 19123.7421875 364.357666015625 780764.3125 392.3526611328125 622065.625 410.3268127441406 214683.125 424.34246826171875 24995.876953125 467.38458251953125 80272.453125 538.4803466796875 20037.0390625 541.4771118164062 54812.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX59 PEPMASS=531.382629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX59 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX59 SCANS=3494 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-5901000000-462685f2b08bfac7e2bc MS2_EXPLAINED_INTENSITY=0.984 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.04083251953125 12053.6484375 57.041595458984375 58573.58984375 57.0699348449707 241246.203125 58.995174407958984 22076.654296875 60.04275131225586 104178.90625 60.04451370239258 4937585.0 61.01068878173828 1695094.0 67.05429077148438 174350.328125 68.04962158203125 39729.66015625 69.06989288330078 106370.9921875 70.02885437011719 79175.875 70.06517028808594 97105.3828125 71.0855712890625 208811.21875 71.08665466308594 13287.1845703125 72.04447174072266 22666.294921875 73.01074981689453 22513.25 74.0237045288086 135547.640625 74.02477264404297 12461.3369140625 74.0600814819336 156577.390625 74.06114959716797 13253.779296875 75.02644348144531 16875.029296875 80.04960632324219 39704.48828125 81.06990814208984 147069.28125 83.08565521240234 53649.76171875 84.04443359375 166611.921875 84.08076477050781 69297.609375 85.01081085205078 18577.44921875 85.02841186523438 76633.703125 85.10120391845703 97122.53125 87.02633666992188 298171.375 87.02787017822266 16397.03515625 87.05534362792969 252802.5625 87.056884765625 15316.318359375 88.03936004638672 49618.59375 88.18618774414062 14364.392578125 92.0540771484375 12562.8837890625 95.06038665771484 15063.228515625 95.08558654785156 202137.875 97.0760726928711 111525.34375 97.10131072998047 55803.61328125 98.06012725830078 159439.484375 98.09656524658203 34075.875 102.05502319335938 719271.1875 104.04863739013672 15358.923828125 104.04898071289062 21202.708984375 104.05294036865234 3245993.0 104.33006286621094 11580.0302734375 105.000732421875 13752.994140625 105.03695678710938 25252.1875 106.55831909179688 13646.59765625 109.10128784179688 63480.7890625 111.10027313232422 13713.60546875 111.11695098876953 19608.919921875 112.06340789794922 16009.791015625 123.1168441772461 19969.001953125 125.07109832763672 168813.9375 126.05503845214844 59293.9765625 129.16452026367188 11576.861328125 130.0499267578125 105331.640625 131.14068603515625 12854.84375 133.03189086914062 2763208.25 133.97366333007812 13690.9951171875 134.004150390625 14186.1923828125 142.04995727539062 19620.671875 143.0816192626953 486643.5 150.01016235351562 15936.4599609375 150.05032348632812 53037.73046875 150.05162048339844 27198.294921875 150.05828857421875 8683381.0 151.2304229736328 13584.7509765625 153.06590270996094 18545.916015625 171.07647705078125 85325.1328125 171.42218017578125 13019.251953125 172.0604248046875 21865.71484375 173.07435607910156 227886.078125 175.02989196777344 13611.205078125 176.29043579101562 13444.0615234375 185.90072631835938 14238.5029296875 189.0870361328125 52189.65234375 190.0533905029297 61027.9375 191.08494567871094 182148.796875 201.06971740722656 25305.427734375 219.08001708984375 168610.96875 228.2105255126953 12602.57421875 237.0831298828125 23494.958984375 237.09051513671875 468998.40625 242.6645050048828 16978.234375 249.61131286621094 14102.2529296875 295.2989501953125 19435.4921875 308.33074951171875 30753.642578125 336.3261413574219 217805.34375 352.3215026855469 64247.921875 354.33685302734375 330117.65625 364.3210144042969 82183.1875 382.3317565917969 1311802.25 419.3633117675781 19339.869140625 427.7889709472656 12799.9365234375 434.3375244140625 12144.2861328125 435.3572082519531 41799.125 467.3653564453125 27535.47265625 468.49652099609375 12788.0458984375 471.2587585449219 14332.431640625 472.8334045410156 13860.3759765625 513.3720703125 1305149.875 531.3792724609375 18186.916015625 553.0670776367188 15120.9072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5A PEPMASS=531.38255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Ser (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H54N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)29-24(21-22-36-2)27(33)30-25(23-31)28(34)35/h24-25,31H,3-23H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOXHZNZOHOOLBN-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5A SCANS=1802 ADDUCT=[M+H]+ EXACTMASS=530.37534 FORMULA=C28H54N2O5S SPLASH=splash10-0w29-5901000000-d136a7c3978f5fd0016e MS2_EXPLAINED_INTENSITY=0.9015 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699462890625 10325.484375 59.51924133300781 2734.81396484375 60.04307174682617 3107.4775390625 60.044429779052734 216660.578125 60.62693405151367 3396.866455078125 61.01068878173828 46726.0703125 62.69097900390625 3175.65478515625 63.2032585144043 3134.47021484375 64.0429458618164 2868.566162109375 67.05433654785156 4580.443359375 68.96332550048828 3028.7783203125 69.06986999511719 3767.7978515625 71.08557891845703 9246.6171875 74.02369689941406 3013.072509765625 74.06012725830078 4023.95556640625 74.588134765625 3050.65673828125 75.40936279296875 3186.253173828125 80.04945373535156 3710.410888671875 81.06995391845703 7127.92919921875 83.06043243408203 5482.21533203125 84.04447937011719 5671.26611328125 87.02635192871094 7034.83642578125 87.05538940429688 7850.923828125 93.04481506347656 3394.303955078125 95.08562469482422 8713.6884765625 98.06013488769531 7061.6611328125 100.92784118652344 3124.20849609375 102.05503845214844 17777.712890625 104.05294799804688 110305.4140625 110.07139587402344 46293.23828125 110.84728240966797 2906.71337890625 118.231201171875 3102.418212890625 119.71218872070312 2883.48779296875 120.09273529052734 3293.14794921875 120.61368560791016 3083.866943359375 125.07108306884766 6376.13427734375 127.71244049072266 2925.55224609375 132.95457458496094 2513.719970703125 133.03192138671875 67443.265625 133.060791015625 2754.041259765625 137.73544311523438 2612.09521484375 143.0815887451172 19000.859375 146.15122985839844 3135.628173828125 150.05845642089844 317981.28125 156.07688903808594 10838.4912109375 171.07656860351562 4742.2421875 173.07452392578125 5182.63232421875 190.57411193847656 2947.535400390625 191.0850372314453 6285.5908203125 216.06784057617188 2782.821044921875 237.0908203125 9566.5693359375 262.01507568359375 3186.08349609375 273.3846130371094 2887.438720703125 280.2638854980469 11189.7099609375 298.2743835449219 12356.69140625 321.1642150878906 2989.326416015625 326.26922607421875 76150.2109375 367.79986572265625 3637.70263671875 374.8061218261719 3194.963623046875 376.11669921875 2998.53369140625 376.2969055175781 3350.712890625 382.341552734375 3456.239501953125 409.30633544921875 9412.419921875 457.30963134765625 26819.751953125 531.3675537109375 6235.25439453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5B PEPMASS=545.398315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5B SCANS=1927 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-0fk9-9704100000-a1f98bbaae49b2091578 MS2_EXPLAINED_INTENSITY=0.9586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065189361572266 4468.6953125 60.88081741333008 2880.09765625 60.91010665893555 3121.39453125 61.01066589355469 40965.28515625 63.68149185180664 3064.98876953125 65.18965148925781 3150.958251953125 67.05421447753906 6991.634765625 71.08554077148438 10180.263671875 71.29549407958984 2979.49365234375 74.06006622314453 517561.1875 77.8933334350586 3395.99072265625 81.06988525390625 11093.6005859375 81.37956237792969 3316.245849609375 83.0855484008789 5184.98876953125 84.04440307617188 23671.955078125 85.0283432006836 3525.8994140625 85.10125732421875 4981.6123046875 87.02635192871094 6263.6572265625 94.06513977050781 6380.49951171875 95.08561706542969 14838.0185546875 96.7348403930664 3015.890380859375 97.10111999511719 3317.982177734375 100.65180206298828 2515.95556640625 100.79535675048828 2777.53369140625 102.05503845214844 14374.6533203125 104.05292510986328 97462.8203125 104.09578704833984 3318.338134765625 105.06986999511719 5192.84228515625 106.07315063476562 3430.80859375 107.84854125976562 3299.30908203125 112.07559204101562 3830.412109375 123.52680969238281 2979.456787109375 124.32475280761719 2858.357666015625 133.03192138671875 82709.3671875 139.08685302734375 5422.212890625 140.36819458007812 3541.84619140625 150.0584259033203 316587.28125 157.09738159179688 7248.8447265625 174.41970825195312 3137.410888671875 185.09243774414062 15796.9482421875 190.0535888671875 5978.25830078125 203.388427734375 3011.478759765625 205.10076904296875 4356.7744140625 220.90232849121094 2871.793212890625 241.18511962890625 2737.47216796875 251.10614013671875 8812.2080078125 267.239013671875 2915.1591796875 268.9369812011719 2976.776123046875 294.2793884277344 11673.927734375 296.2584533691406 8068.58837890625 304.1518249511719 3357.41259765625 312.2900085449219 101142.078125 322.2747497558594 4989.11572265625 340.2848205566406 209507.140625 421.9010009765625 3561.2001953125 423.3222961425781 17853.732421875 471.3254089355469 55427.17578125 510.5357971191406 3400.72998046875 523.555419921875 3026.4716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5C PEPMASS=545.398926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5C SCANS=1774 ADDUCT=[M+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-00di-4300900000-1abc84772e3e4a11d8b0 MS2_EXPLAINED_INTENSITY=0.864 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.065223693847656 8336.8623046875 61.01072692871094 12673.001953125 64.4468002319336 3029.934814453125 65.04896545410156 2875.0263671875 71.08556365966797 4473.634765625 74.06010437011719 11155.47265625 76.13243103027344 3094.343017578125 78.5241928100586 2964.092041015625 79.0036392211914 2791.6767578125 82.06519317626953 4955.556640625 84.04447937011719 42365.2578125 85.38002014160156 3707.977294921875 88.03929138183594 3110.847900390625 89.0598373413086 3289.1064453125 89.20391845703125 2957.55224609375 94.06517791748047 8011.9609375 102.05509948730469 16216.3779296875 104.05290222167969 9276.921875 105.07013702392578 6048.0078125 106.0733642578125 3101.165771484375 110.07147979736328 3318.988525390625 111.09186553955078 7890.0234375 120.63471221923828 2582.692626953125 122.73812103271484 2775.598388671875 128.07664489746094 3107.538330078125 129.5601043701172 3108.310546875 133.0317840576172 5591.5517578125 133.06105041503906 9325.98046875 158.40643310546875 2884.628173828125 158.7889404296875 2749.60400390625 181.68955993652344 3024.25927734375 185.0924072265625 5111.22802734375 189.5486297607422 2811.059326171875 190.05348205566406 4781.7958984375 192.60107421875 2722.176025390625 216.4542236328125 3013.811279296875 265.5317687988281 2628.49072265625 294.2794189453125 14701.4248046875 353.2804870605469 4596.615234375 368.2804870605469 5932.24560546875 371.30029296875 3434.40869140625 379.296630859375 2996.427001953125 423.3218994140625 9778.9111328125 461.46856689453125 3421.925048828125 471.30303955078125 6470.30322265625 471.32537841796875 241803.078125 471.347900390625 5513.76708984375 545.287353515625 4029.508056640625 545.3915405273438 5844.99169921875 546.1016845703125 3110.894775390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5D PEPMASS=527.387268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H56N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)30-25(22-23-37-3)28(34)31-27(24(2)32)29(35)36/h24-25,27,32H,4-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=RUBIXLIAJZOVGC-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5D SCANS=3533 ADDUCT=[M-H2O+H]+ EXACTMASS=544.39099 FORMULA=C29H56N2O5S SPLASH=splash10-004i-5200090000-9f6249829a2ea9e9c113 MS2_EXPLAINED_INTENSITY=0.4766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.90138244628906 8620.44140625 56.04951095581055 657185.8125 57.03352355957031 152873.921875 57.05281448364258 9783.962890625 57.069915771484375 420814.28125 58.06379318237305 10817.2294921875 58.06515884399414 917391.3125 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186.07606506347656 28840.51953125 187.08990478515625 93949.359375 188.07383728027344 11781.1318359375 190.0532989501953 130632.484375 205.10069274902344 17518.408203125 210.87892150878906 9468.9697265625 213.0872039794922 13208.8505859375 214.0906524658203 12175.126953125 215.08486938476562 12804.4453125 216.0692901611328 18849.361328125 233.0955047607422 125469.3046875 241.87460327148438 11665.7294921875 266.8575134277344 9632.4765625 280.1932373046875 9517.072265625 288.3157958984375 10577.216796875 294.31561279296875 26116.9140625 322.34686279296875 160029.28125 334.34686279296875 88841.4453125 349.3563232421875 10776.05078125 350.341796875 1071249.125 351.33612060546875 19040.498046875 352.32110595703125 216875.40625 378.3365478515625 25178.271484375 396.3472595214844 90147.859375 405.3836975097656 30416.806640625 433.3792724609375 113102.7734375 435.35858154296875 175391.65625 460.8023376464844 10867.7861328125 461.3740234375 9616.845703125 479.384765625 107856.2109375 481.3821716308594 242280.109375 483.36151123046875 31106.548828125 509.3785095214844 22294.85546875 510.38995361328125 13252.8134765625 527.387451171875 17695332.0 527.4381713867188 278367.28125 527.4572143554688 58434.72265625 528.3911743164062 328983.90625 528.4354248046875 9496.720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5E PEPMASS=647.458604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Trp (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)38-32(25-26-44-2)35(41)39-33(36(42)43)27-29-28-37-31-23-21-20-22-30(29)31/h20-23,28,32-33,37H,3-19,24-27H2,1-2H3,(H,38,40)(H,39,41)(H,42,43)/t32-,33-/m0/s1 INCHIAUX=YCKNZBMATVABKA-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5E SCANS=7566 ADDUCT=[M+NH3+H]+ EXACTMASS=629.42263 FORMULA=C36H59N3O4S SPLASH=splash10-0002-1420009000-e7cde972ce6b79d0594f MS2_EXPLAINED_INTENSITY=0.4731 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.04476165771484 5421.693359375 69.0699234008789 7709.37548828125 69.46669006347656 4571.93505859375 71.9400634765625 104868.78125 77.03860473632812 7097.52392578125 79.05426025390625 9550.052734375 89.05976104736328 8351.0556640625 90.18109893798828 4269.0078125 91.05426025390625 172583.328125 93.06993103027344 10229.9462890625 95.0491943359375 234974.90625 98.1516342163086 4959.55078125 98.29222869873047 5337.353515625 100.1983642578125 4438.00146484375 103.05452728271484 6552.05419921875 104.0621109008789 19170.98046875 105.06991577148438 122175.640625 107.08573150634766 18438.59765625 115.05425262451172 4749.20947265625 117.07002258300781 63580.2890625 119.08563232421875 92593.4609375 131.08566284179688 13296.5634765625 132.09347534179688 82979.0078125 133.0859375 5488.53515625 133.10118103027344 34287.65234375 141.01011657714844 40158.91796875 145.10128784179688 12776.4169921875 147.11277770996094 8631.8408203125 147.11691284179688 630779.875 159.02064514160156 44987.01953125 161.132568359375 37596.05078125 189.1635284423828 10877.80859375 199.0310821533203 5051.765625 217.04139709472656 10866.0458984375 218.1755828857422 4984.17724609375 235.05201721191406 469908.71875 236.05502319335938 4489.82470703125 287.51123046875 4616.9755859375 289.0990905761719 8287.22265625 291.10394287109375 6714.591796875 291.1146545410156 256760.59375 291.1253662109375 9644.748046875 292.1187438964844 4669.3427734375 294.57781982421875 5024.5517578125 298.3054504394531 4709.197265625 305.3349609375 4245.86767578125 311.0838623046875 8901.369140625 329.1667175292969 12277.9453125 344.606201171875 4538.59033203125 347.17730712890625 86946.015625 367.1459655761719 14848.5068359375 384.8999938964844 4506.83544921875 385.2293395996094 7510.947265625 441.2920837402344 44917.09375 454.3954772949219 5080.56005859375 532.2301025390625 5319.4462890625 591.39794921875 10068.0048828125 647.3873901367188 16943.3203125 647.3997192382812 9786.81640625 647.458740234375 2610009.5 647.5294799804688 14408.7216796875 647.5499877929688 6687.89697265625 648.4624633789062 73904.7109375 673.6459350585938 4633.466796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5F PEPMASS=607.41333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5F SCANS=3447 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1900000000-8f349ef975732b5dac2e MS2_EXPLAINED_INTENSITY=0.9791 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.03853607177734 74306.6328125 67.05426025390625 52419.4765625 69.06995391845703 30171.837890625 70.06519317626953 16233.0224609375 71.08554077148438 70342.609375 74.02361297607422 49951.46875 74.06005096435547 65592.0859375 78.4887924194336 9418.701171875 79.05425262451172 16048.6611328125 81.06985473632812 110071.7109375 83.08548736572266 28017.62109375 84.0444107055664 40581.921875 84.08074188232422 16353.3203125 85.02825927734375 13317.5537109375 85.10118103027344 40429.95703125 87.02632141113281 129660.71875 89.03875732421875 11877.0478515625 91.04835510253906 13048.2900390625 91.05026245117188 44205.57421875 91.05409240722656 8100628.0 91.05791473388672 20894.208984375 91.05895233154297 25384.01953125 92.05755615234375 31731.34375 93.05726623535156 16843.451171875 93.06991577148438 12810.654296875 94.06515502929688 36682.53515625 95.04922485351562 20686.138671875 95.0855484008789 79316.625 96.88323211669922 9459.1044921875 97.1010513305664 11911.0185546875 102.05500030517578 221947.5625 104.05289459228516 1280758.0 105.03690338134766 12461.9052734375 106.81224822998047 9630.5849609375 107.0491943359375 350581.53125 108.08082580566406 74822.5390625 109.06484985351562 232017.6875 109.10131072998047 25797.037109375 110.07131958007812 49275.26953125 113.07142639160156 9801.1630859375 117.05743408203125 37954.546875 118.06124114990234 12502.1884765625 118.06521606445312 483687.59375 119.04376983642578 16033.517578125 119.04438018798828 13284.2451171875 119.04914855957031 4530989.5 119.05621337890625 11249.0498046875 120.05264282226562 30250.861328125 121.06490325927734 27613.224609375 122.06009674072266 22135.982421875 123.04412078857422 25376.95703125 123.11711120605469 13285.474609375 130.0498809814453 15351.384765625 133.03184509277344 1053175.625 136.03536987304688 11761.4189453125 136.03738403320312 12226.2353515625 136.0473175048828 14611.4052734375 136.0609130859375 33094.83984375 136.06320190429688 22905.5703125 136.06483459472656 47997.3671875 136.06674194335938 31004.419921875 136.06869506835938 224020.515625 136.06985473632812 196374.1875 136.0719757080078 658776.1875 136.07554626464844 33493142.0 136.08253479003906 167188.46875 136.0845489501953 103721.3125 136.0924072265625 32027.837890625 136.117919921875 26866.630859375 136.12142944335938 14661.9365234375 137.07911682128906 187708.8125 137.0820770263672 17717.0625 146.05996704101562 17801.705078125 147.0440216064453 110842.75 150.0583038330078 3486746.25 150.065185546875 14240.9072265625 150.06617736816406 8741.4521484375 150.068359375 12273.7734375 151.061767578125 11901.96875 158.09213256835938 11762.3701171875 164.0705108642578 31837.93359375 165.05435180664062 17278.271484375 174.09141540527344 54286.3046875 198.8335418701172 9333.029296875 219.11289978027344 87749.3984375 226.05072021484375 9050.3642578125 227.38912963867188 10827.609375 267.1163330078125 62200.2578125 279.5042724609375 9386.962890625 296.0952453613281 30253.0546875 301.120849609375 9902.0283203125 313.1216735839844 204836.640625 318.18890380859375 9125.09375 356.060791015625 10188.2021484375 430.3678894042969 2921222.0 431.3708190917969 48534.390625 442.263427734375 8528.009765625 458.3628845214844 1182186.375 459.3666076660156 22782.984375 505.2821350097656 8896.5 547.9260864257812 9384.1787109375 559.4080200195312 14367.38671875 607.4730834960938 101693.171875 625.1340942382812 20254.76171875 625.1671752929688 11066.9599609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5G PEPMASS=607.414001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5G SCANS=1887 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-1901100000-de2a20e5787662b959e9 MS2_EXPLAINED_INTENSITY=0.9693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.25165557861328 3463.70361328125 81.0699691772461 3538.15283203125 84.04436492919922 5813.31298828125 85.10120391845703 5233.6865234375 87.9849624633789 2669.501708984375 89.5711898803711 2927.4423828125 89.6522445678711 3526.58544921875 90.88252258300781 2980.970703125 91.0523681640625 5894.81982421875 91.05428314208984 233890.015625 95.08560180664062 6947.77880859375 96.55178833007812 3500.0888671875 102.05501556396484 7588.61865234375 104.05298614501953 52613.12890625 104.20189666748047 2787.212890625 106.28485870361328 3070.046630859375 107.04917907714844 6241.64013671875 108.8633041381836 3172.44970703125 109.06492614746094 5867.12060546875 118.0653076171875 10782.9423828125 119.0492935180664 151260.25 130.05006408691406 7336.5712890625 133.03195190429688 31141.1015625 136.0758056640625 915535.875 137.07920837402344 7237.27197265625 142.42178344726562 3027.9912109375 150.05844116210938 144688.265625 150.1987762451172 2864.055908203125 161.73419189453125 2905.01806640625 175.03273010253906 2947.123779296875 224.75506591796875 3038.299072265625 231.09559631347656 3217.505859375 248.10389709472656 3488.970703125 267.11676025390625 3377.0751953125 280.264892578125 3023.544677734375 312.2263488769531 2976.5185546875 313.1220703125 7225.3681640625 327.07861328125 4765.87109375 374.2938232421875 1833.34130859375 374.305419921875 159772.0625 375.30975341796875 4716.7900390625 391.1014709472656 3806.4921875 396.2328186035156 3518.7998046875 402.300537109375 156090.296875 403.3041076660156 3663.85009765625 425.90753173828125 2903.31494140625 448.9904479980469 3141.28857421875 463.4806823730469 2934.544677734375 469.4225769042969 3254.22265625 503.3485107421875 20065.568359375 555.0006713867188 3502.52978515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5H PEPMASS=607.413884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Met-Tyr (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)35-30(25-26-42-2)33(39)36-31(34(40)41)27-28-21-23-29(37)24-22-28/h21-24,30-31,37H,3-20,25-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LFMDCJPKYVPCIT-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5H SCANS=1838 ADDUCT=[M+H]+ EXACTMASS=606.40664 FORMULA=C34H58N2O5S SPLASH=splash10-000i-2901100000-cf2fcfab739a8b7d5b12 MS2_EXPLAINED_INTENSITY=0.9807 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.03865814208984 3429.966064453125 67.05425262451172 4440.24609375 71.08560180664062 5625.68310546875 81.06993865966797 8369.861328125 84.04438018798828 5728.34521484375 85.48187255859375 3653.08740234375 85.60308074951172 3127.600341796875 87.02635192871094 4103.89306640625 87.64981079101562 3318.089599609375 91.05426788330078 374919.84375 95.08556365966797 7410.09912109375 99.0299072265625 2827.912841796875 101.26679992675781 3325.44580078125 102.05503845214844 7537.49365234375 104.05290985107422 59742.0 107.04920196533203 16422.33203125 108.27924346923828 3082.333740234375 109.06490325927734 13587.111328125 110.07136535644531 3753.778076171875 118.0652847290039 22879.16796875 119.04927825927734 222273.703125 130.050048828125 4689.310546875 133.03192138671875 51776.03125 136.0348358154297 3165.157470703125 136.0757598876953 1255963.25 136.0816650390625 6331.072265625 136.0824737548828 4837.185546875 137.07911682128906 7399.16552734375 146.05999755859375 3887.73046875 147.04434204101562 4929.751953125 150.05841064453125 190485.046875 151.20716857910156 3156.843505859375 201.20835876464844 3702.2021484375 204.84063720703125 3095.831787109375 219.11306762695312 3643.2001953125 313.121826171875 10479.73046875 327.0785827636719 4020.172119140625 374.3055725097656 219299.125 374.8004455566406 3407.675048828125 375.30908203125 7500.95654296875 402.30047607421875 217828.9375 411.66705322265625 3284.333984375 503.3482666015625 32273.162109375 551.3276977539062 4762.5048828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5I PEPMASS=607.447358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5I SCANS=4791 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-00di-0900000000-4707940f8eb80d604885 MS2_EXPLAINED_INTENSITY=0.9773 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05427551269531 23221.30078125 69.85525512695312 14046.9677734375 72.08073425292969 14484.32421875 74.78057098388672 12029.8388671875 77.03874969482422 28937.6875 79.05425262451172 29891.330078125 79.77254486083984 11273.501953125 81.2170639038086 14496.8232421875 91.05429077148438 72019.6953125 91.05724334716797 11336.109375 93.06996154785156 198285.375 95.04923248291016 79065.8046875 103.05435180664062 724136.9375 105.04476165771484 11609.2021484375 107.04917907714844 22340.173828125 118.0653076171875 35982.84375 119.0730972290039 24745.9921875 120.07340240478516 25254.19921875 120.08075714111328 9781324.0 120.08648681640625 37653.140625 120.08970642089844 21616.412109375 121.06485748291016 18737.888671875 121.08424377441406 49519.19921875 123.96341705322266 11097.5517578125 126.9414291381836 15528.91796875 131.04949951171875 29176.734375 144.36773681640625 13008.3486328125 149.0595703125 16933.251953125 164.97142028808594 10925.3720703125 166.08644104003906 591541.0 168.9803466796875 12386.9443359375 273.6882019042969 13236.111328125 285.15869140625 11582.888671875 313.15484619140625 35527.83203125 330.64019775390625 11599.1826171875 414.3733215332031 378254.71875 442.3684997558594 310949.5 529.5172729492188 13765.6767578125 533.793701171875 12629.2783203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5J PEPMASS=607.448154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5J SCANS=5077 ADDUCT=[M+H]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-0a4i-0000009000-de1be646c5b81226250b MS2_EXPLAINED_INTENSITY=0.0774 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.49444580078125 72464.1171875 68.39167022705078 3068.554931640625 70.0651626586914 4031.86376953125 70.61775970458984 3403.301513671875 75.16461944580078 3157.7197265625 77.5367431640625 3238.118896484375 83.28652954101562 3570.930908203125 86.09639739990234 3744.090087890625 89.05986022949219 3146.10888671875 101.58881378173828 3301.8466796875 105.97809600830078 8547.49609375 107.28329467773438 3554.14013671875 110.07152557373047 4632.009765625 120.08099365234375 11888.6025390625 126.98273468017578 16108.9892578125 136.0760498046875 3724.8818359375 139.96588134765625 4776.2890625 154.0663299560547 3870.51904296875 154.084228515625 7048.67138671875 183.0452880859375 3600.3369140625 200.0716094970703 7861.25830078125 234.011474609375 3737.52685546875 241.65208435058594 3232.038818359375 305.56591796875 3252.061767578125 327.0785827636719 18928.1796875 383.14080810546875 3077.26318359375 434.25823974609375 6680.587890625 494.3645935058594 42909.87890625 495.2664489746094 14735.576171875 517.3987426757812 3632.350830078125 539.3809204101562 8366.63671875 551.3302612304688 14418.9150390625 551.38525390625 8986.2216796875 607.3850708007812 7534.20166015625 607.3948364257812 4745.2216796875 607.4483642578125 1870156.25 608.451416015625 28608.232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5K PEPMASS=629.429077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-36(41)39-34(30-32-25-20-18-21-26-32)37(42)40-35(38(43)44)31-33-27-22-19-23-28-33/h18-23,25-28,34-35H,2-17,24,29-31H2,1H3,(H,39,41)(H,40,42)(H,43,44)/t34-,35-/m0/s1 INCHIAUX=CLUFKVIQHKUOQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5K SCANS=4783 ADDUCT=[M+Na]+ EXACTMASS=606.43966 FORMULA=C38H58N2O4 SPLASH=splash10-004i-0000009000-1bdf737ada16e812ff66 MS2_EXPLAINED_INTENSITY=0.12 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.93675994873047 57719.4921875 70.06517791748047 16544.90234375 72.08077239990234 4236.2060546875 77.892333984375 3710.366455078125 78.8450698852539 3091.01904296875 80.03898620605469 3491.956787109375 81.16263580322266 3745.653564453125 83.96282958984375 3076.951904296875 84.04444885253906 12983.85546875 84.08085632324219 6735.39306640625 86.09649658203125 4267.2177734375 89.05976867675781 8806.763671875 91.0543441772461 3515.925048828125 95.65999603271484 2946.0322265625 100.88130187988281 2959.651123046875 102.05503845214844 8393.056640625 103.05439758300781 5571.90087890625 105.06990051269531 16317.169921875 120.08100128173828 16382.0810546875 123.48439025878906 3270.423828125 129.10232543945312 12696.470703125 132.0712127685547 3169.60791015625 151.51010131835938 3253.72509765625 174.5984649658203 3252.5419921875 188.068359375 49849.68359375 193.4914093017578 3426.34765625 200.12237548828125 3495.4345703125 215.6868133544922 2853.482421875 222.17332458496094 3224.523681640625 245.6280517578125 3139.091064453125 332.7072448730469 3079.135986328125 376.9323425292969 2984.90283203125 424.3421936035156 5316.8876953125 429.15240478515625 3213.3984375 433.182373046875 3291.203369140625 433.53460693359375 3040.964599609375 464.3507385253906 11346.7919921875 482.3607482910156 28408.380859375 612.3611450195312 3229.43408203125 629.3606567382812 6773.24365234375 629.4290771484375 1472240.25 630.4319458007812 23364.072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5L PEPMASS=557.431071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32(37)35-30(28-29-23-19-18-20-24-29)33(38)36-27-22-25-31(36)34(39)40/h18-20,23-24,30-31H,2-17,21-22,25-28H2,1H3,(H,35,37)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=BUDGXGJNGIIZNC-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5L SCANS=4546 ADDUCT=[M+H]+ EXACTMASS=556.42401 FORMULA=C34H56N2O4 SPLASH=splash10-00di-9001000000-d9557dc498317d04c101 MS2_EXPLAINED_INTENSITY=0.9553 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.78817749023438 104657.203125 68.04949188232422 388755.25 69.76050567626953 92862.6875 70.06171417236328 113648.453125 70.06227111816406 105654.453125 70.06275177001953 170982.328125 70.06511688232422 54050104.0 70.06785583496094 235620.28125 70.0685806274414 96049.1953125 70.0802993774414 95997.0 71.08561706542969 134486.8125 74.91401672363281 107744.984375 76.41352844238281 96345.0625 78.48809814453125 91970.265625 78.78290557861328 94995.125 85.10120391845703 126604.4921875 95.08561706542969 129225.96875 95.269775390625 136033.328125 97.11263275146484 90904.25 98.63550567626953 98895.15625 112.4727554321289 93501.53125 120.08089447021484 194614.265625 125.4878158569336 95495.1015625 148.87437438964844 103844.9296875 165.8710479736328 105913.3359375 193.70254516601562 131614.078125 217.1337432861328 102477.1796875 229.61415100097656 99561.796875 256.5101623535156 106360.890625 260.24713134765625 123768.8828125 263.13922119140625 801428.0625 306.8985595703125 100687.21875 325.721923828125 111567.953125 364.3575744628906 6219783.5 392.3525390625 4257957.5 533.2495727539062 96484.5546875 547.7300415039062 99655.75 551.8497924804688 112893.875 557.4307250976562 123185.484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5M PEPMASS=561.42627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5M SCANS=4258 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00dl-1910050000-f189b4d9ee157caa8f15 MS2_EXPLAINED_INTENSITY=0.9368 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.81218338012695 9309.8408203125 60.379695892333984 71771.953125 62.24327087402344 7871.2353515625 62.440067291259766 9070.7890625 63.918880462646484 9067.7216796875 64.41017150878906 7653.68408203125 64.5791015625 6988.6240234375 66.7154312133789 6969.06005859375 67.05425262451172 16223.1533203125 67.38870239257812 7665.17236328125 67.93844604492188 7178.357421875 69.06998443603516 8204.7626953125 70.06522369384766 14675.748046875 71.08556365966797 16865.146484375 71.64065551757812 7089.76708984375 72.37222290039062 7387.931640625 74.06006622314453 114746.1171875 78.72935485839844 9071.16796875 79.05435943603516 8747.775390625 81.0447998046875 10179.7470703125 81.06990051269531 22340.10546875 84.04444122314453 136849.953125 85.10122680664062 11824.1455078125 87.25440979003906 8170.53857421875 90.648681640625 7950.7021484375 91.05426788330078 31279.26171875 91.22064208984375 8443.970703125 93.06989288330078 40436.65234375 94.7393569946289 7337.08837890625 95.08558654785156 23980.78515625 97.10128784179688 10122.2041015625 102.0550765991211 54831.8125 103.05433654785156 160931.875 105.06968688964844 7830.74072265625 109.10128784179688 7333.13623046875 110.07171630859375 9187.57421875 112.03944396972656 9374.0361328125 114.41765594482422 7527.43408203125 116.46697998046875 7954.8564453125 118.06526184082031 9864.9267578125 120.06566619873047 24942.08203125 120.0751953125 9587.017578125 120.08090209960938 2304639.75 120.08662414550781 9996.150390625 130.0500030517578 298873.34375 131.04922485351562 16559.77734375 136.07577514648438 34451.3046875 137.05960083007812 8867.1279296875 144.0808868408203 9021.25 158.09654235839844 12176.5703125 160.5458221435547 7872.15869140625 166.0863494873047 41959.76953125 166.0900115966797 7706.2470703125 186.091552734375 29018.73828125 196.0970001220703 26534.466796875 211.0952606201172 7654.2587890625 232.09686279296875 29409.75390625 249.11514282226562 14009.162109375 249.1235809326172 386613.6875 249.13214111328125 14127.2705078125 368.352294921875 15080.3857421875 396.3479919433594 10067.373046875 414.37347412109375 23817.623046875 425.56646728515625 9371.6884765625 442.3675231933594 24977.009765625 483.4543151855469 8146.77197265625 525.4044189453125 12859.970703125 543.4158325195312 1649105.875 544.4195556640625 18844.572265625 551.3135375976562 8113.2568359375 561.3905029296875 10789.9580078125 561.415771484375 48615.734375 562.4191284179688 28349.2578125 570.5330200195312 9374.8662109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5N PEPMASS=561.426361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5N SCANS=4361 ADDUCT=[M+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-00di-3901010000-cfe31e491500f30d7562 MS2_EXPLAINED_INTENSITY=0.9607 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.379669189453125 65732.8828125 61.350467681884766 38127.20703125 66.19608306884766 43243.9375 67.05423736572266 62327.21875 68.04391479492188 41340.73046875 68.21746826171875 37074.7109375 70.16093444824219 46340.30078125 71.08552551269531 111039.8828125 71.26972961425781 39127.43359375 74.0600814819336 5086208.5 75.04412078857422 65318.25390625 75.64372253417969 37130.234375 81.06988525390625 47595.06640625 84.04439544677734 86368.0703125 85.10123443603516 84189.0859375 85.94171905517578 38075.078125 86.1439437866211 39279.91015625 88.88731384277344 36186.51953125 90.6308364868164 42197.8359375 91.05432891845703 65428.68359375 93.0699234008789 178934.359375 95.08557891845703 107865.5 95.11498260498047 36890.6640625 97.5281982421875 36106.6015625 100.19325256347656 37693.3515625 102.05500030517578 138382.03125 103.0543212890625 824854.3125 107.04937744140625 48192.0078125 120.06564331054688 451758.75 120.0731201171875 33945.9140625 120.0754623413086 38756.6796875 120.08090209960938 12325637.0 130.050048828125 185519.484375 131.0491485595703 99754.1328125 139.8234100341797 40478.609375 143.38177490234375 47215.703125 146.0963897705078 78547.921875 158.0965576171875 48172.08203125 162.42730712890625 42882.47265625 166.0863800048828 1885233.125 180.13694763183594 43791.42578125 181.1161346435547 45735.1640625 192.1019287109375 49749.5703125 221.12892150878906 80609.0703125 240.1675262451172 41292.16796875 249.12353515625 304488.53125 255.9151153564453 40575.94921875 267.1341247558594 89040.703125 323.28192138671875 42077.58984375 325.7758483886719 40241.671875 335.44482421875 42212.22265625 352.3216552734375 79205.6796875 368.3523864746094 987415.6875 396.3474426269531 907521.125 414.3734130859375 387757.25 442.3683166503906 199205.109375 516.8250732421875 40433.75 533.7816162109375 39852.8671875 543.4158325195312 1911446.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5O PEPMASS=583.408224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5O SCANS=4367 ADDUCT=[M+Na]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-001i-0000090000-eef54621ffe1d3717e3c MS2_EXPLAINED_INTENSITY=0.1362 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.063846588134766 3454.66748046875 63.7730712890625 3925.60009765625 64.82331085205078 76324.265625 64.83332061767578 4144.45263671875 69.64228820800781 3337.858154296875 69.85286712646484 3579.963623046875 70.06515502929688 44309.47265625 71.06853485107422 4445.28515625 71.085693359375 4627.8662109375 80.2242660522461 3724.719970703125 82.67514038085938 3347.560791015625 82.80772399902344 3175.123779296875 84.04447937011719 5053.90380859375 85.91863250732422 3922.336669921875 86.09642791748047 19677.91015625 87.0998764038086 3978.923095703125 98.09638214111328 5242.34228515625 99.0999526977539 3666.4775390625 102.89017486572266 3265.655029296875 103.01982879638672 3717.9111328125 110.07140350341797 5112.533203125 110.5704116821289 3472.3720703125 112.08698272705078 9204.3505859375 113.99321746826172 3602.5693359375 114.3084487915039 4310.6552734375 116.0706558227539 5673.67333984375 120.08077239990234 10312.376953125 124.03703308105469 8160.90673828125 129.54647827148438 3453.7841796875 130.0652618408203 6247.07177734375 130.0684356689453 3387.048828125 142.04757690429688 56227.09765625 144.29388427734375 3488.84228515625 158.7831573486328 4036.141357421875 175.11912536621094 9432.2158203125 188.0680694580078 17073.408203125 220.38467407226562 3609.052001953125 241.8780517578125 3764.918701171875 271.1054992675781 32416.89453125 294.5461730957031 3525.469970703125 325.83355712890625 3251.907958984375 335.307861328125 3941.9599609375 389.60272216796875 3690.57421875 418.3304748535156 13841.5615234375 436.3231506347656 3455.676513671875 436.33941650390625 17555.814453125 464.3503112792969 8394.98046875 470.41510009765625 4606.20556640625 480.779296875 3167.322265625 482.36151123046875 10886.1630859375 495.77001953125 4072.510498046875 521.4085083007812 10052.021484375 527.3887329101562 26872.880859375 539.3823852539062 5804.91748046875 565.3973388671875 22407.91796875 583.3484497070312 8744.763671875 583.359619140625 7882.72314453125 583.4083862304688 1923758.375 583.4976806640625 107394.1484375 584.4112548828125 19102.3515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5P PEPMASS=543.415672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5P SCANS=5033 ADDUCT=[M-H2O+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-0006-3600090000-f448d0ff9c83c69c062c MS2_EXPLAINED_INTENSITY=0.5072 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06516647338867 160834.609375 60.37967300415039 67295.375 62.042091369628906 3574.59375 62.657386779785156 3895.03076171875 65.40913391113281 3703.348876953125 67.05426788330078 23078.10546875 68.04949951171875 3917.18603515625 68.85676574707031 3753.712890625 69.06998443603516 16881.86328125 70.06514739990234 9834.9580078125 71.08554077148438 32953.44921875 72.06824493408203 11634.107421875 74.06006622314453 8482.2724609375 75.04403686523438 14472.6376953125 79.05425262451172 12855.830078125 81.06991577148438 19407.912109375 83.08551788330078 11277.2451171875 84.04439544677734 33384.23828125 84.0808334350586 4411.16650390625 84.84880828857422 3639.064697265625 85.10118103027344 12368.90625 86.06000518798828 5839.30322265625 86.09648132324219 18710.375 88.03926849365234 7325.25390625 89.05970764160156 16016.5087890625 91.05426788330078 41958.28125 92.58865356445312 3545.007568359375 93.06990814208984 10856.0234375 95.04924774169922 6113.34765625 95.08557891845703 26205.013671875 96.0809326171875 5428.525390625 97.10113525390625 7292.37158203125 103.05433654785156 54606.0 104.34349822998047 3285.52001953125 105.06990814208984 106748.7578125 106.07332611083984 5846.8974609375 107.04915618896484 11222.82421875 109.10131072998047 11090.111328125 109.96331787109375 3499.897705078125 110.06013488769531 3530.580810546875 112.07583618164062 17550.080078125 117.05734252929688 9867.6455078125 117.06999206542969 4642.708984375 118.06525421142578 19472.408203125 120.08089447021484 287762.875 120.08494567871094 4665.8544921875 121.06483459472656 3936.13916015625 126.65918731689453 3227.074951171875 128.04959106445312 10789.8828125 128.0621795654297 10549.912109375 129.0699920654297 30060.25 130.0652313232422 19315.89453125 131.0491485595703 14339.89453125 131.07298278808594 6923.884765625 131.08570861816406 4731.39599609375 131.30252075195312 3174.662109375 133.08612060546875 6945.55517578125 141.06993103027344 7385.060546875 143.07313537597656 19877.017578125 143.0854034423828 4109.36865234375 144.080810546875 6186.81689453125 146.06015014648438 88218.2578125 146.0965118408203 189746.109375 147.0915985107422 4761.3388671875 155.3754425048828 3367.70361328125 158.0964813232422 84701.78125 160.1122589111328 31364.76171875 164.10726928710938 6606.3681640625 166.08624267578125 25531.875 175.12295532226562 16409.75390625 186.09129333496094 27913.359375 192.10205078125 63978.6171875 203.1180419921875 22585.126953125 206.00979614257812 3888.2587890625 249.12374877929688 26672.271484375 256.2593994140625 3805.996826171875 280.4774169921875 3620.021484375 289.2932434082031 3361.026611328125 322.3465270996094 11337.197265625 334.3470458984375 7202.8583984375 350.3418884277344 70280.9296875 352.3214416503906 18449.294921875 376.1897277832031 4824.24658203125 386.7912292480469 4599.32080078125 446.802490234375 3785.839111328125 492.1558532714844 3432.0673828125 497.41058349609375 24033.71484375 543.4157104492188 1695921.875 544.4188232421875 43517.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5Q PEPMASS=543.415983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)34-29(26-28-23-20-19-21-24-28)32(38)35-31(27(2)36)33(39)40/h19-21,23-24,27,29,31,36H,3-18,22,25-26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,29+,31+/m1/s1 INCHIAUX=GSTOUMMAFWZODO-QKMMQOFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5Q SCANS=4352 ADDUCT=[M-H2O+H]+ EXACTMASS=560.41892 FORMULA=C33H56N2O5 SPLASH=splash10-006x-5701090000-965f28a85584e7f25a9b MS2_EXPLAINED_INTENSITY=0.5692 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.06516647338867 772313.875 60.379695892333984 282698.625 65.99381256103516 17382.248046875 67.05425262451172 98791.5078125 68.04956817626953 19681.39453125 69.0699462890625 61694.828125 70.06338500976562 19173.375 70.06517028808594 1628125.25 70.06694030761719 14157.7705078125 71.06852722167969 245056.109375 71.08560943603516 125853.0859375 71.94224548339844 13667.0166015625 72.06827545166016 58231.11328125 72.080810546875 73798.390625 74.06009674072266 45864.1015625 75.04417419433594 66438.546875 77.20612335205078 13364.6220703125 77.2098159790039 13698.8349609375 79.05424499511719 45679.16796875 81.06988525390625 93514.9765625 82.065185546875 18646.705078125 83.08555603027344 57627.96484375 83.19513702392578 13425.6982421875 84.04441833496094 267822.875 84.08082580566406 25745.822265625 85.02851104736328 16712.6875 85.10121154785156 54000.02734375 86.06014251708984 24059.38671875 86.09644317626953 62764.42578125 88.03932189941406 72242.9296875 91.05424499511719 135141.21875 93.06998443603516 86134.671875 95.08557891845703 107851.875 102.05493927001953 17504.41796875 103.0543212890625 268511.65625 105.0699462890625 152829.125 105.41763305664062 13589.5869140625 107.04923248291016 33510.50390625 109.10131072998047 33277.0234375 112.07577514648438 58084.9765625 115.05421447753906 15413.044921875 117.05741119384766 46553.33984375 118.06533813476562 113076.859375 120.0809097290039 2296691.75 124.11207580566406 15256.13671875 128.04962158203125 38637.25390625 129.06997680664062 100389.6171875 130.05006408691406 113899.8359375 130.0652618408203 93230.046875 131.04925537109375 70481.75 131.0731658935547 30512.96484375 131.0857391357422 25345.142578125 132.08091735839844 44067.42578125 132.10211181640625 17280.4296875 137.00521850585938 16057.1357421875 138.12803649902344 15487.1318359375 141.06982421875 13065.3505859375 141.9403533935547 13824.0986328125 143.07313537597656 66009.140625 143.08543395996094 22654.962890625 144.08099365234375 37158.8515625 146.06015014648438 325411.1875 146.0965118408203 702260.5625 147.09231567382812 12969.009765625 155.65232849121094 15762.6259765625 156.75230407714844 14661.009765625 158.09649658203125 356174.0 158.1004180908203 26247.302734375 160.11215209960938 164544.71875 164.107177734375 14236.8720703125 166.08631896972656 128151.9296875 169.59075927734375 12635.3271484375 175.12306213378906 74429.4375 186.0914764404297 87414.0 192.10198974609375 283896.0625 192.1070556640625 24897.5703125 194.2060546875 13712.7333984375 197.86117553710938 13845.6025390625 203.11810302734375 85973.234375 204.0176544189453 13984.0849609375 204.10191345214844 18770.521484375 218.68397521972656 13912.798828125 220.08763122558594 16666.03125 232.0970916748047 44779.203125 244.95315551757812 13902.8095703125 249.12347412109375 363145.15625 255.16265869140625 15639.419921875 255.40237426757812 15087.2080078125 259.86322021484375 12426.8837890625 272.0574035644531 13934.373046875 306.31585693359375 16571.87890625 322.34698486328125 51930.96484375 334.3108825683594 17694.490234375 334.3468017578125 38728.32421875 350.3420104980469 329922.6875 352.3211669921875 82612.1484375 364.35748291015625 93568.609375 365.36053466796875 33889.4453125 366.3646545410156 46691.7890625 368.3533630371094 16598.091796875 392.35284423828125 62262.87109375 393.3563537597656 26169.244140625 394.35888671875 40444.9296875 396.3472595214844 21073.41796875 442.36798095703125 18806.40234375 497.41033935546875 133969.09375 498.4154968261719 13945.7177734375 499.39007568359375 21410.9296875 543.359619140625 42526.56640625 543.4158325195312 7464483.0 543.4696044921875 31339.861328125 544.4193115234375 204522.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5R PEPMASS=646.457458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5R SCANS=4634 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-00di-0910000000-1f5d9cdb1bd9acf04872 MS2_EXPLAINED_INTENSITY=0.9745 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.06517791748047 4304.22900390625 70.09972381591797 3494.1044921875 71.08552551269531 4345.96533203125 81.06971740722656 3717.84423828125 87.04380798339844 3091.246826171875 89.05976867675781 7301.005859375 91.05428314208984 20207.857421875 91.23777770996094 3435.150390625 93.06993865966797 37810.40234375 95.04918670654297 12910.8037109375 95.09095764160156 3180.969970703125 99.73099517822266 3233.505615234375 100.4114990234375 3568.257568359375 103.0543212890625 121843.1171875 105.04479217529297 3484.087646484375 106.67431640625 3051.087890625 109.15593719482422 3325.198974609375 114.28077697753906 3009.51611328125 114.30133056640625 2985.749755859375 115.0542221069336 16839.498046875 115.84217071533203 3321.4609375 117.05740356445312 10516.7822265625 117.0700454711914 7674.9599609375 118.06527709960938 170547.828125 120.08087921142578 1382872.625 120.08647155761719 7259.97265625 121.06492614746094 4064.16943359375 121.08428955078125 5347.43359375 125.65538787841797 3398.485595703125 128.66770935058594 3457.57861328125 130.06527709960938 34395.0625 132.08091735839844 75434.2734375 133.0861053466797 6095.15380859375 134.27572631835938 2960.90087890625 140.04962158203125 4587.17724609375 142.0652618408203 24368.291015625 142.29539489746094 3067.158935546875 143.072998046875 25054.59765625 144.08087158203125 84197.0625 145.06478881835938 3215.008544921875 146.0547637939453 4040.764404296875 146.06015014648438 317774.40625 146.06541442871094 5193.9443359375 147.09178161621094 6653.27392578125 159.09178161621094 143973.953125 159.85479736328125 2946.022216796875 160.07569885253906 10687.8759765625 165.68736267089844 3338.337158203125 169.0762939453125 5253.7421875 170.06011962890625 36929.65234375 175.08645629882812 3868.190185546875 183.97450256347656 3147.736083984375 187.08670043945312 7043.91552734375 188.0707244873047 642043.0625 189.0739288330078 5658.75830078125 205.09730529785156 514027.90625 214.40516662597656 3509.805908203125 273.3984069824219 3172.762939453125 295.6447448730469 3218.197021484375 302.8328552246094 3327.078125 320.0848693847656 3953.114013671875 325.54559326171875 3454.918212890625 352.1659851074219 7682.29150390625 395.9033508300781 3149.734130859375 414.3734436035156 50570.63671875 442.3682556152344 33596.90234375 451.89068603515625 3105.562744140625 453.384033203125 10323.37109375 481.3782043457031 7891.16748046875 550.4261474609375 3499.066162109375 646.3704223632812 3998.601806640625 646.455078125 7432.83349609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5S PEPMASS=646.457749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Trp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5S SCANS=4549 ADDUCT=[M+H]+ EXACTMASS=645.45056 FORMULA=C40H59N3O4 SPLASH=splash10-0a59-0900200000-d6c4fa51c99940446917 MS2_EXPLAINED_INTENSITY=0.9703 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.43233489990234 3537.819580078125 71.08560180664062 9121.763671875 73.07672882080078 3860.666748046875 75.0202407836914 3265.20703125 77.032958984375 4352.07080078125 79.11778259277344 3860.8837890625 81.06988525390625 10136.8310546875 84.96788787841797 3507.246826171875 85.1011734008789 3819.835205078125 86.41474914550781 3612.90771484375 89.05963897705078 6014.24560546875 91.05430603027344 6670.48828125 95.08557891845703 6097.27978515625 103.0543212890625 14168.2568359375 114.6545181274414 4006.579345703125 115.05433654785156 44625.0625 117.05742645263672 46140.96875 118.0652847290039 44803.8828125 120.08091735839844 130345.6640625 122.34148406982422 3931.925048828125 130.0652618408203 212069.5625 132.08091735839844 408422.40625 140.04959106445312 4913.552734375 142.06520080566406 98384.03125 143.0730438232422 5154.30859375 144.0808868408203 38660.66796875 146.06016540527344 62809.4296875 158.08395385742188 8635.703125 159.0829620361328 8211.755859375 159.0917510986328 1207988.0 160.0758056640625 47680.66796875 160.0951690673828 7323.4482421875 166.08633422851562 43319.0859375 169.07614135742188 66381.0859375 170.06016540527344 80327.3125 170.25558471679688 3884.617431640625 172.47007751464844 3826.561767578125 183.0914306640625 8885.4208984375 187.0867462158203 137233.578125 187.09083557128906 2385.077392578125 188.07077026367188 91595.21875 205.09722900390625 10194.240234375 227.38682556152344 4198.25244140625 229.371826171875 3608.99658203125 240.18434143066406 3762.919677734375 244.11175537109375 6376.67236328125 278.2998046875 3879.934814453125 313.6084899902344 4383.15283203125 317.71124267578125 3834.164794921875 335.13970947265625 6549.18212890625 352.1657409667969 7030.072265625 352.3210754394531 13351.091796875 390.9836120605469 4183.83056640625 433.01190185546875 4835.796875 435.3738098144531 17338.70703125 446.40264892578125 3897.73779296875 453.3628845214844 5593.8447265625 453.3841857910156 394491.40625 454.38702392578125 9083.9384765625 463.3685607910156 16140.15625 481.35650634765625 6277.509765625 481.3791809082031 228040.140625 482.3827819824219 6777.2294921875 487.99456787109375 3698.733642578125 524.2357788085938 3841.595458984375 536.0171508789062 3849.73486328125 633.5238037109375 3683.87646484375 646.4572143554688 22916.603515625 677.3235473632812 3696.114013671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5T PEPMASS=623.441494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5T SCANS=4248 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-000i-1900000000-f98bb2b0f5e89954a8bf MS2_EXPLAINED_INTENSITY=0.9673 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0543441772461 30191.39453125 69.34298706054688 18436.60546875 70.06517791748047 27085.2265625 71.0855941772461 32875.87109375 76.17671203613281 18719.095703125 78.92941284179688 19123.517578125 79.05419921875 26885.51171875 80.76136016845703 18317.158203125 81.06991577148438 37083.1875 84.70758819580078 18690.82421875 91.05426788330078 2666033.75 91.3416519165039 19237.07421875 93.06991577148438 30279.810546875 99.22770690917969 20911.919921875 103.05433654785156 156872.96875 107.04926300048828 161922.84375 108.0809555053711 20615.494140625 109.06487274169922 57872.21484375 110.07134246826172 97315.4453125 118.06529235839844 125448.2890625 119.04927825927734 1840479.625 119.05162811279297 14644.7392578125 120.08091735839844 1761736.625 120.08330535888672 15396.18359375 126.41610717773438 19567.78515625 131.04916381835938 72937.9140625 136.069091796875 26899.951171875 136.0698699951172 23943.7734375 136.07574462890625 10045211.0 136.08277893066406 50958.1640625 137.07911682128906 89588.734375 146.0599822998047 38706.7109375 166.08636474609375 1020658.9375 184.1977996826172 18495.65234375 210.9625701904297 21957.08203125 226.7969207763672 19906.494140625 227.3883514404297 21325.533203125 248.5776824951172 19430.0625 276.4068603515625 19788.994140625 329.1492004394531 54306.296875 398.7909851074219 22999.837890625 400.83941650390625 19474.294921875 404.3643493652344 29241.873046875 430.34832763671875 19453.564453125 430.36810302734375 1063487.5 430.3859558105469 20403.79296875 431.3716735839844 29954.591796875 432.35809326171875 34166.8515625 458.3633117675781 433859.53125 459.3663024902344 25792.7421875 587.7546997070312 17749.935546875 587.943359375 18997.421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5U PEPMASS=623.441736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(42)39-34(29-31-22-19-18-20-23-31)37(43)40-35(38(44)45)30-32-25-27-33(41)28-26-32/h18-20,22-23,25-28,34-35,41H,2-17,21,24,29-30H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=BYQDNUSEMVMBQJ-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5U SCANS=4337 ADDUCT=[M+H]+ EXACTMASS=622.43457 FORMULA=C38H58N2O5 SPLASH=splash10-00di-0900000000-78b5e69cec6316d5696d MS2_EXPLAINED_INTENSITY=0.9548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05422973632812 16955.3828125 70.06512451171875 19997.205078125 70.2852554321289 11378.052734375 70.53028869628906 11242.6025390625 71.07450866699219 10457.69921875 71.08552551269531 13256.9755859375 71.93219757080078 10921.9521484375 72.82768249511719 11656.7685546875 77.03868865966797 11250.15625 79.05426025390625 19584.005859375 85.89603424072266 11086.755859375 86.64616394042969 11235.7353515625 89.0596694946289 34573.80859375 91.05427551269531 313296.71875 93.0446548461914 12234.3720703125 93.0699462890625 191820.484375 95.04911041259766 80365.015625 95.08551788330078 25174.38671875 103.05431365966797 548148.5 103.0576171875 14413.8310546875 107.04942321777344 18313.404296875 110.07138061523438 104909.9453125 111.21250915527344 11020.1865234375 118.06523132324219 39522.23046875 119.04926300048828 179335.53125 120.07501220703125 25439.86328125 120.08076477050781 7509314.5 120.08646392822266 21370.185546875 120.0880126953125 18640.8828125 121.06500244140625 22518.244140625 121.08431243896484 71171.0390625 123.04421997070312 198338.6875 129.9052276611328 11529.12890625 133.08590698242188 15804.75 135.8481903076172 13987.57421875 136.0758056640625 768147.375 138.54640197753906 11789.17578125 147.0441131591797 57101.2890625 165.05471801757812 268327.625 166.08621215820312 24155.490234375 167.5966796875 11531.5712890625 170.0924072265625 52745.9921875 177.11245727539062 12784.96875 182.081298828125 639867.625 182.08558654785156 8461.595703125 220.79293823242188 10881.38671875 227.38873291015625 14923.8330078125 229.87217712402344 11749.642578125 266.5700988769531 11769.9189453125 275.7555847167969 12607.7734375 277.3691711425781 11780.138671875 278.6366271972656 11522.158203125 329.1497802734375 32050.580078125 379.9455871582031 12654.35546875 414.37335205078125 331579.15625 430.3688049316406 21390.1484375 442.36810302734375 275315.78125 458.36279296875 12938.455078125 518.1465454101562 12124.2919921875 586.7462158203125 12058.4892578125 623.427734375 14733.4443359375 623.456787109375 40030.15625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5V PEPMASS=559.446899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5V SCANS=4751 ADDUCT=[M+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-00di-2900000000-6c20dc1db7a074a167ce MS2_EXPLAINED_INTENSITY=0.9713 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.8072509765625 20608.7421875 68.75470733642578 20089.892578125 68.90984344482422 21929.310546875 70.06529998779297 24073.5390625 71.08555603027344 42450.1953125 72.08080291748047 3224762.5 72.251220703125 23173.431640625 73.15687561035156 22883.646484375 75.41166687011719 22253.92578125 76.20146179199219 21910.328125 86.0964126586914 96790.9609375 89.30134582519531 24472.59375 90.83245086669922 21819.490234375 91.05435180664062 96132.7265625 93.06993103027344 309396.03125 95.04916381835938 51186.01171875 95.08561706542969 33921.75390625 96.48633575439453 22195.330078125 100.16830444335938 23645.15234375 103.05430603027344 1041074.3125 103.8166732788086 24208.55078125 105.15042877197266 22234.15234375 118.0186767578125 20914.5625 118.06542205810547 28444.125 118.08637237548828 418600.0625 119.07292175292969 32729.05078125 120.08075714111328 15333398.0 120.0866470336914 59665.9375 120.74687957763672 22177.048828125 121.08417510986328 134227.421875 123.36865234375 20248.548828125 131.0494842529297 22913.158203125 147.5296630859375 23304.771484375 163.6503448486328 23410.7109375 166.0863800048828 267512.4375 214.2000274658203 22677.142578125 219.1492156982422 33291.87109375 230.8031463623047 25027.919921875 265.1547546386719 85719.1953125 366.3730773925781 175285.546875 394.3677673339844 135919.3125 414.3731384277344 670549.0 442.3680114746094 576517.5 555.129638671875 27390.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5W PEPMASS=581.428894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5W SCANS=4742 ADDUCT=[M+Na]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-001i-0000090000-d050be2feda91cb6157e MS2_EXPLAINED_INTENSITY=0.0907 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.60340881347656 83664.765625 66.50787353515625 3453.480712890625 70.06519317626953 10344.1171875 73.02838134765625 3571.837890625 79.2264404296875 3353.431396484375 84.62247467041016 3371.727783203125 91.05423736572266 4330.412109375 93.04476928710938 4961.10546875 99.51834106445312 3815.2080078125 102.8415298461914 3264.053955078125 110.07138061523438 20452.322265625 117.71602630615234 3563.04638671875 120.08079528808594 11472.841796875 124.08084106445312 3428.642333984375 133.0831298828125 3575.74365234375 133.08604431152344 4988.76025390625 140.06834411621094 25689.28125 141.67263793945312 3384.518310546875 188.0682373046875 13541.9580078125 217.59393310546875 4344.29638671875 232.00318908691406 3275.97119140625 260.1485595703125 3389.126953125 264.50152587890625 4130.14599609375 270.2936706542969 3789.0673828125 272.1569519042969 3542.468994140625 336.37744140625 3894.049072265625 356.6678161621094 4424.72265625 404.3640441894531 6730.33447265625 415.2572021484375 3761.201416015625 418.09429931640625 3850.4375 418.6306457519531 3735.947265625 464.35003662109375 23680.0 482.36083984375 121489.5546875 581.4290771484375 2351450.75 581.5056762695312 5872.84521484375 582.4322509765625 56690.5234375 607.2077026367188 3957.9775390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5X PEPMASS=576.473572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5X SCANS=4454 ADDUCT=[M+NH3+H]+ EXACTMASS=558.43966 FORMULA=C34H58N2O4 SPLASH=splash10-01b9-0902000000-a106f825906d14a1476c MS2_EXPLAINED_INTENSITY=0.9243 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.220191955566406 3411.091552734375 70.06507873535156 3434.242431640625 72.08080291748047 9183.8115234375 72.7027587890625 3282.431640625 76.6126708984375 3258.83251953125 80.56603240966797 3962.642333984375 81.0698013305664 4805.40283203125 85.90316772460938 3611.5654296875 88.03929138183594 5227.96923828125 92.74947357177734 3711.97021484375 93.06998443603516 7674.67724609375 95.08554077148438 7772.02001953125 95.71385955810547 2941.032958984375 103.05430603027344 25702.03125 105.47557830810547 3499.750244140625 107.04925537109375 7114.6474609375 110.07140350341797 4345.47021484375 120.08088684082031 496968.75 120.29049682617188 3856.839599609375 121.08422088623047 5735.4609375 131.0492401123047 7533.1376953125 136.07571411132812 7100.30615234375 166.08631896972656 542817.5 167.08970642089844 6758.94189453125 182.22024536132812 3523.84814453125 191.11813354492188 5562.13525390625 191.59048461914062 3431.29833984375 219.1125030517578 4510.9033203125 220.15447998046875 3400.60205078125 237.12350463867188 14876.431640625 278.3347473144531 4747.29931640625 308.2885437011719 3346.2666015625 338.341796875 29472.568359375 366.3367614746094 284627.34375 394.82318115234375 3367.690673828125 441.676513671875 3559.412841796875 480.6708984375 3988.69677734375 531.413818359375 3783.733642578125 576.3818969726562 22604.50390625 576.4345092773438 26397.419921875 576.4715576171875 10657.546875 577.4196166992188 4716.77587890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5Y PEPMASS=497.394835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5Y SCANS=4087 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-00di-9001100000-938e8b6c519400a38e10 MS2_EXPLAINED_INTENSITY=0.9337 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.07832717895508 24181.544921875 53.26506042480469 80240.46875 56.04949188232422 34403.1171875 57.069942474365234 97390.484375 58.06517791748047 48836.22265625 59.16408157348633 22651.23828125 63.683807373046875 25526.634765625 65.10096740722656 21508.818359375 67.317626953125 22299.541015625 68.04957580566406 38697.109375 70.02883911132812 36533.99609375 70.0497055053711 24790.26953125 70.06021118164062 23846.0390625 70.06179809570312 23145.359375 70.06227111816406 34022.671875 70.06514739990234 10042314.0 70.06757354736328 37531.41796875 71.06851959228516 49404.43359375 74.06000518798828 51043.84765625 92.84463500976562 20994.955078125 95.10699462890625 24816.447265625 102.41751861572266 20567.513671875 115.19841766357422 24233.00390625 116.03434753417969 159957.96875 116.07090759277344 53753.6875 120.45500183105469 23840.580078125 128.749755859375 24250.228515625 149.654296875 21450.564453125 185.09225463867188 327708.34375 203.1029052734375 97063.8203125 212.2058563232422 21534.138671875 308.8377990722656 25838.087890625 316.0263366699219 22747.353515625 364.35760498046875 951944.9375 392.35260009765625 495927.0625 405.1112365722656 25152.810546875 407.9756164550781 24132.681640625 410.36383056640625 28964.478515625 423.3811340332031 22722.009765625 460.9195251464844 23851.845703125 479.3847351074219 1844469.5 479.40771484375 45629.71875 495.85760498046875 22626.224609375 497.3952331542969 285636.4375 518.2493286132812 22667.52734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX5Z PEPMASS=497.394821 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 6) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h24-25,31H,2-23H2,1H3,(H,29,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=CQKRBFGHCZSBDC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX5Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX5Z SCANS=3818 ADDUCT=[M+H]+ EXACTMASS=496.38762 FORMULA=C28H52N2O5 SPLASH=splash10-0002-4201900000-68a4fa2c5b98884cb45d MS2_EXPLAINED_INTENSITY=0.4998 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.26507568359375 16245.2802734375 53.61985397338867 8023.65478515625 53.90409469604492 7987.58935546875 55.054290771484375 38038.05859375 55.266239166259766 198192.109375 56.04954147338867 491135.90625 57.0335693359375 76734.796875 57.069942474365234 196599.5625 58.065189361572266 515042.5 59.049163818359375 9628.8837890625 60.18811798095703 8454.076171875 61.697898864746094 9092.283203125 64.10154724121094 10185.1611328125 67.0542984008789 95437.8046875 68.0495376586914 21616.90625 69.06995391845703 64745.6015625 70.06519317626953 62894.109375 70.46906280517578 7232.63134765625 71.08560180664062 118543.234375 71.51351928710938 7541.92626953125 72.0808334350586 27314.34375 74.023681640625 10413.2958984375 74.06010437011719 324369.65625 75.04410552978516 65441.96484375 79.05425262451172 11670.44921875 81.06990814208984 65094.4765625 82.06517028808594 75656.21875 83.08556365966797 30746.96875 84.04444122314453 282479.84375 84.04562377929688 4904.1435546875 84.08084869384766 60405.109375 85.02841186523438 11956.640625 85.10124969482422 58947.21875 86.06009674072266 13169.1318359375 94.0651626586914 15858.5244140625 95.08564758300781 81146.8359375 96.06809997558594 7325.75244140625 96.08090209960938 53056.234375 97.10123443603516 22698.23828125 98.06011199951172 33000.17578125 98.09639739990234 8391.7734375 100.03937530517578 13161.3173828125 100.0758056640625 211547.625 102.0550765991211 436707.4375 107.69352722167969 6678.609375 109.10128784179688 30636.9375 111.09172821044922 24514.240234375 111.11739349365234 8353.18359375 112.07587432861328 99298.3828125 115.45775604248047 7650.26806640625 117.72390747070312 7639.38232421875 118.9032974243164 6603.46337890625 120.06563568115234 59800.7890625 124.07585144042969 10279.390625 126.30181121826172 7620.8271484375 130.05001831054688 68230.390625 139.08677673339844 42185.02734375 140.0706329345703 17178.7734375 142.189453125 7590.5380859375 146.08131408691406 290920.15625 152.87681579589844 8824.3759765625 157.076171875 9237.6806640625 157.0973358154297 33508.67578125 158.08120727539062 20457.02734375 167.08177185058594 8843.4443359375 169.42507934570312 7449.646484375 175.6695098876953 10203.4560546875 185.0922393798828 289797.0625 185.09751892089844 8360.193359375 186.0766143798828 18422.5546875 195.20010375976562 7641.73046875 203.1029052734375 41815.8515625 273.9189147949219 7809.7490234375 291.8069763183594 6996.14892578125 293.6286315917969 8622.7900390625 294.3154602050781 7967.61083984375 306.3158264160156 15383.4091796875 321.0554504394531 8066.2548828125 321.3628234863281 8579.830078125 322.3467712402344 46366.96875 350.2955627441406 7513.15283203125 350.3418884277344 292216.875 352.3211364746094 100202.359375 368.35284423828125 12315.59375 368.55877685546875 7460.810546875 396.34747314453125 180585.109375 409.3428649902344 8760.693359375 435.3579406738281 51395.7421875 440.1270751953125 9022.5078125 451.38995361328125 65551.3203125 453.36956787109375 17388.744140625 479.3849182128906 384820.125 497.346435546875 31463.33984375 497.39520263671875 5382031.5 498.3988037109375 78966.0546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX60 PEPMASS=511.410488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(33)31-23-20-21-25(31)28(34)30-27(24(2)32)29(35)36/h24-25,27,32H,3-23H2,1-2H3,(H,30,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=JGDNMFNUDVLJJV-OBDYRVMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX60 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX60 SCANS=4147 ADDUCT=[M+H]+ EXACTMASS=510.40327 FORMULA=C29H54N2O5 SPLASH=splash10-00di-9001200000-9e725a533458f3f73d62 MS2_EXPLAINED_INTENSITY=0.9413 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.822383880615234 176242.515625 56.04954528808594 76325.5859375 57.069942474365234 85609.9609375 68.0495834350586 39563.01171875 70.04993438720703 34296.19921875 70.06278991699219 62303.4453125 70.0651626586914 14822438.0 70.06745910644531 51862.26171875 70.0678939819336 40529.15625 71.0855484008789 54792.27734375 74.06004333496094 73500.9296875 75.14036560058594 33284.55078125 76.37130737304688 32367.982421875 81.0700912475586 36993.078125 84.04443359375 138679.71875 84.8918228149414 41251.88671875 85.10120391845703 54010.63671875 86.096435546875 71683.0234375 86.62635803222656 34454.72265625 87.71490478515625 34379.33203125 89.42172241210938 31645.57421875 95.08557891845703 74632.2734375 96.59029388427734 33919.7109375 114.11640930175781 32613.185546875 116.07083129882812 295611.8125 130.04998779296875 383758.6875 146.115966796875 33566.359375 146.28564453125 33266.6484375 182.84732055664062 32283.140625 199.1079559326172 400100.75 208.3425750732422 40653.18359375 217.11842346191406 157167.203125 269.58062744140625 36282.0078125 271.78204345703125 37586.04296875 350.34295654296875 45619.1796875 352.3214416503906 35857.3125 364.357666015625 1177965.0 392.3526306152344 714724.625 410.3630676269531 40724.28125 419.8614196777344 41865.03125 447.39752197265625 52749.5078125 490.31341552734375 33996.8515625 493.40032958984375 3744194.0 494.404541015625 67894.96875 511.3742980957031 314522.84375 511.39495849609375 79050.375 511.4382019042969 89531.2890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX61 PEPMASS=573.426108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)36-26-19-20-31(36)33(39)35-30(34(40)41)27-28-22-24-29(37)25-23-28/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=JKGYIEBSDNKUEN-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX61 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX61 SCANS=4057 ADDUCT=[M+H]+ EXACTMASS=572.41892 FORMULA=C34H56N2O5 SPLASH=splash10-00di-9001000000-adebebe6d615f65cde8f MS2_EXPLAINED_INTENSITY=0.9305 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.13291931152344 23997.21484375 63.66609191894531 26904.97265625 65.83707427978516 24904.708984375 68.04948425292969 57259.09375 70.06156158447266 25446.181640625 70.06243133544922 37028.4140625 70.06275177001953 34432.671875 70.06513214111328 11954612.0 70.06747436523438 72529.1875 76.08861541748047 27086.984375 80.13191986083984 28357.861328125 84.04442596435547 400371.34375 97.70716094970703 34550.47265625 102.05506134033203 324703.625 104.05277252197266 56316.8203125 111.05484008789062 25315.435546875 113.58545684814453 25635.1953125 133.0319366455078 59252.92578125 135.05056762695312 25076.72265625 136.07594299316406 27145.486328125 136.6190643310547 26239.3828125 140.79566955566406 29782.662109375 150.05845642089844 104305.4140625 157.1045379638672 24537.486328125 158.54893493652344 30423.302734375 167.69189453125 30271.8359375 190.25303649902344 27606.294921875 197.73887634277344 31109.05859375 222.77261352539062 29693.4453125 236.18594360351562 27065.443359375 242.04177856445312 25214.1484375 249.0873565673828 33808.25 279.1340026855469 146314.703125 291.9383850097656 26469.474609375 303.6207275390625 26238.71484375 307.7532958984375 27469.96484375 330.5414123535156 28618.255859375 353.1988525390625 28823.7421875 364.3575744628906 1513726.625 369.5291442871094 28246.103515625 392.3523254394531 1086486.25 396.3482971191406 25499.064453125 424.34228515625 88182.1875 459.3957824707031 35675.0078125 478.7734375 28728.642578125 531.2636108398438 29040.138671875 546.1642456054688 34130.125 573.4258422851562 58970.08203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX62 PEPMASS=526.457764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Pro-Val (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h25-26,28H,4-24H2,1-3H3,(H,31,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=LXHYYZODOYNJGH-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX62 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX62 SCANS=4228 ADDUCT=[M+NH3+H]+ EXACTMASS=508.42401 FORMULA=C30H56N2O4 SPLASH=splash10-00di-9003010000-2d5fe8d3fe0d9e9a097c MS2_EXPLAINED_INTENSITY=0.8417 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 23687.201171875 57.069950103759766 41669.44921875 58.06517028808594 20242.162109375 58.48830032348633 16498.703125 60.256107330322266 12117.396484375 62.80867004394531 9119.2080078125 66.57503509521484 10645.66015625 67.05424499511719 17721.16015625 68.0497055053711 15320.751953125 70.06254577636719 14258.923828125 70.06290435791016 16280.767578125 70.06515502929688 2535291.0 71.08555603027344 17207.921875 72.08082580566406 16382.931640625 84.04439544677734 66633.015625 86.09638977050781 12666.541015625 87.05530548095703 24903.099609375 87.7672119140625 11059.314453125 88.03943634033203 18937.65625 88.21751403808594 9457.60546875 96.64391326904297 9724.8408203125 100.29278564453125 10626.5517578125 112.02935791015625 9766.517578125 115.06975555419922 11687.1357421875 115.27010345458984 10502.9111328125 123.85040283203125 12124.767578125 127.65067291259766 10788.650390625 130.0499267578125 11775.4462890625 131.05332946777344 14033.896484375 133.08570861816406 10629.1328125 160.64889526367188 10346.1787109375 166.36849975585938 10237.4052734375 170.1837158203125 11829.6982421875 185.35137939453125 9927.666015625 187.10769653320312 48780.49609375 221.6036376953125 9974.814453125 297.8915710449219 12101.3740234375 323.275390625 12151.7109375 326.6992492675781 10418.1279296875 339.8248291015625 10197.5087890625 347.73394775390625 9696.990234375 364.3575134277344 429050.1875 365.3611755371094 13390.7880859375 370.5179443359375 11017.619140625 392.35260009765625 626267.5625 393.35565185546875 13715.1611328125 463.3896789550781 23421.974609375 481.4001770019531 103237.3046875 491.8350830078125 10632.52734375 526.3677978515625 26936.14453125 526.3931274414062 391367.875 527.387939453125 15922.3359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX63 PEPMASS=501.389709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX63 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX63 SCANS=3669 ADDUCT=[M+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-0udi-4901100000-fa1d5be8d1b066b0f7a3 MS2_EXPLAINED_INTENSITY=0.4048 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.70889663696289 54837.47265625 55.05426025390625 96909.9921875 56.04953384399414 2110295.5 57.046627044677734 48187.08203125 57.05289077758789 168826.921875 57.06993865966797 628220.375 58.073307037353516 62871.30859375 60.044471740722656 273252.9375 60.29256057739258 51495.9609375 61.01070022583008 1580539.0 62.014041900634766 84098.9453125 64.2249984741211 47627.93359375 67.05425262451172 207466.0 68.04952239990234 93871.1484375 69.06993865966797 160371.796875 70.07323455810547 59789.046875 71.08560180664062 365482.15625 74.0237045288086 93066.4296875 74.06006622314453 301418.25 81.06989288330078 252697.140625 82.07329559326172 46762.41015625 83.08555603027344 123076.046875 84.04443359375 166382.421875 84.08081817626953 64460.41796875 85.1011962890625 169089.109375 87.02635955810547 206776.046875 95.0855941772461 359053.1875 95.2344741821289 38996.88671875 97.1014404296875 93171.0703125 98.09647369384766 57708.2109375 100.66700744628906 39936.37109375 101.783935546875 36725.04296875 102.0550765991211 522208.78125 102.57522583007812 54966.6640625 103.9456787109375 40239.09765625 104.05294036865234 3566204.75 105.05223846435547 93231.625 105.0562515258789 308795.25 109.10122680664062 72366.2734375 113.071044921875 370690.125 116.20384216308594 41680.828125 116.32684326171875 44489.11328125 117.32183074951172 47113.015625 120.06565856933594 134837.171875 126.05506896972656 50792.09375 133.0319366455078 2344767.25 133.3612823486328 40562.2265625 134.03207397460938 54400.8046875 134.03517150878906 288510.15625 139.70452880859375 45864.35546875 150.05844116210938 6699291.5 151.0580291748047 48791.30859375 151.06167602539062 796919.5 151.0653076171875 59315.59765625 158.4369354248047 40533.21875 159.0766143798828 86269.15625 161.07440185546875 62994.109375 170.4071502685547 45533.21484375 171.0763702392578 189778.609375 176.23158264160156 42222.44921875 184.71449279785156 38662.828125 207.08004760742188 209267.3125 234.63758850097656 41346.1953125 244.97840881347656 40948.39453125 295.2996826171875 73300.0703125 310.4194641113281 40454.2109375 324.326416015625 138664.5 336.3263854980469 163227.96875 350.34326171875 57524.3359375 351.3457946777344 76693.984375 352.321044921875 356437.71875 365.9516906738281 39137.17578125 382.33160400390625 48393.4140625 396.3464050292969 221362.40625 397.35089111328125 811992.125 399.348876953125 96222.4375 427.34295654296875 70422.921875 444.3506774902344 143167.375 445.3539733886719 803086.5625 446.4871520996094 40480.51171875 465.3687438964844 193116.6875 483.379638671875 1235991.375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX64 PEPMASS=483.379215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)28-23(21-30)26(33)29-25(22(2)31)27(34)35/h22-23,25,30-31H,3-21H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t22-,23+,25+/m1/s1 INCHIAUX=JHINCHHXHPAPAB-CUYJMHBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX64 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX64 SCANS=3719 ADDUCT=[M-H2O+H]+ EXACTMASS=500.38254 FORMULA=C27H52N2O6 SPLASH=splash10-001i-7101900000-6afca3ab98ba536328a7 MS2_EXPLAINED_INTENSITY=0.5154 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.49568176269531 6522.220703125 53.70893096923828 136898.234375 54.52834701538086 6548.20751953125 55.05430603027344 48741.046875 56.049522399902344 262924.90625 57.0335578918457 70674.578125 57.069923400878906 187915.1875 57.68501663208008 7537.13037109375 58.06517791748047 475132.84375 60.04444885253906 197931.34375 63.478660583496094 6945.71923828125 63.996131896972656 6486.52197265625 67.05429077148438 63644.53515625 68.04948425292969 18395.55859375 69.04488372802734 10681.6015625 69.06990051269531 48688.20703125 69.65167999267578 7246.48486328125 70.02873229980469 29813.380859375 70.06517028808594 68117.2734375 70.68473815917969 6559.3779296875 71.08555603027344 122127.5 72.06826782226562 13574.400390625 72.74190521240234 6840.58837890625 73.54658508300781 6799.515625 74.06007385253906 66056.5390625 75.04409790039062 47435.98046875 77.01667022705078 7201.23193359375 77.9275131225586 6664.47900390625 79.0543212890625 9585.7021484375 80.04949951171875 11186.0283203125 81.06987762451172 70431.578125 82.06520080566406 20464.18359375 83.08553314208984 35625.23046875 84.0444107055664 197264.6875 84.080810546875 13820.7734375 85.02837371826172 9286.234375 85.1011962890625 65737.6171875 86.02362823486328 22404.689453125 86.0600357055664 146886.375 88.0393295288086 204698.890625 88.04077911376953 4513.82080078125 90.59225463867188 6324.2001953125 95.08558654785156 72697.84375 96.04442596435547 6615.4775390625 96.08076477050781 8036.7177734375 97.07606506347656 26980.05078125 97.10116577148438 22157.759765625 98.06006622314453 73553.421875 98.09648895263672 11031.3408203125 100.07579803466797 11664.958984375 102.05501556396484 28965.19140625 102.3702392578125 7430.50341796875 103.46742248535156 7879.80517578125 106.0499496459961 60852.015625 109.10124969482422 16427.9453125 110.37557983398438 6986.826171875 112.07579803466797 39627.97265625 112.1122055053711 8240.8662109375 114.24055480957031 6232.4453125 116.03439331054688 38153.52734375 116.07069396972656 8802.923828125 117.50164794921875 6499.23046875 121.32838439941406 6833.89208984375 125.07103729248047 26487.015625 126.05509948730469 23349.91796875 132.0656280517578 239973.703125 143.0815887451172 19838.19921875 144.0655975341797 30757.025390625 171.07647705078125 112134.453125 189.08694458007812 39129.8359375 257.6134948730469 7352.451171875 260.18658447265625 6352.68798828125 286.2353515625 6927.9482421875 287.94512939453125 6718.3896484375 306.3155517578125 8029.90185546875 308.33172607421875 15306.18359375 319.3233642578125 6217.03955078125 322.3470458984375 41971.57421875 334.3105773925781 9589.705078125 336.326171875 40770.2265625 350.34185791015625 202271.59375 352.3211975097656 165749.921875 382.3322448730469 18249.55078125 396.34771728515625 53700.19140625 421.3427734375 20680.40234375 437.3738098144531 28866.01171875 439.3523864746094 14850.6494140625 449.8944091796875 8942.0234375 450.2604064941406 7735.8935546875 465.36883544921875 87069.4609375 483.3323974609375 30515.77734375 483.34124755859375 8670.51953125 483.37933349609375 3515385.0 483.42510986328125 24395.86328125 484.3827819824219 58197.9140625 484.7369384765625 8350.0859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX65 PEPMASS=499.410522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)29-24(22-31)27(33)30-26(23(2)3)28(34)35/h23-24,26,31H,4-22H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t24-,26-/m0/s1 INCHIAUX=HSGORFCQJMFLLW-AHWVRZQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX65 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX65 SCANS=4217 ADDUCT=[M+H]+ EXACTMASS=498.40327 FORMULA=C28H54N2O5 SPLASH=splash10-0229-9201000000-e3a058ced5556f9c7ee3 MS2_EXPLAINED_INTENSITY=0.9544 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.489013671875 7311.56640625 55.05427932739258 100430.6015625 56.049556732177734 7185.79345703125 57.06992721557617 34566.6875 57.13291549682617 6082.6494140625 59.049163818359375 5306.04833984375 60.0444450378418 987002.625 60.85462951660156 5380.12890625 62.071754455566406 4965.6796875 67.05428314208984 22039.259765625 67.05531311035156 5512.14697265625 69.06991577148438 12497.4248046875 70.06515502929688 10468.0078125 71.08555603027344 36830.71875 72.080810546875 1350215.875 75.34193420410156 4998.57666015625 76.02159118652344 21677.392578125 81.06986999511719 20832.751953125 82.06520080566406 6985.87548828125 83.0854263305664 10199.603515625 84.04450988769531 11072.1787109375 84.08075714111328 16626.71875 85.1012191772461 20911.69140625 85.36924743652344 4827.30908203125 86.97876739501953 5648.63134765625 87.05530548095703 12144.4423828125 87.5577621459961 5945.3388671875 88.0393295288086 5843.88671875 93.73934173583984 4744.552734375 94.0650863647461 5697.0986328125 95.08551025390625 23917.8984375 96.0807876586914 13553.83203125 97.10121154785156 8285.978515625 98.06008911132812 6101.77490234375 98.09642791748047 8647.4169921875 102.05496215820312 7471.7919921875 105.06990814208984 65364.12109375 105.93846130371094 6224.10546875 106.04995727539062 9420.7568359375 106.07315826416016 5793.88427734375 113.10736083984375 16061.86328125 114.09137725830078 17376.58984375 118.0864028930664 486104.46875 124.07581329345703 10541.5849609375 125.82145690917969 5361.63720703125 126.00240325927734 5584.599609375 140.61244201660156 5476.49267578125 141.1023406982422 31215.50390625 141.5139923095703 5302.701171875 159.11294555664062 63844.45703125 187.1075897216797 19361.86328125 205.11846923828125 51175.04296875 206.68148803710938 4887.9111328125 211.33238220214844 5862.0888671875 271.828369140625 5791.72607421875 336.3254699707031 16358.775390625 354.3367919921875 59465.421875 364.32000732421875 16816.177734375 366.37310791015625 50661.68359375 376.1256103515625 5372.953125 382.331787109375 255616.328125 383.3339538574219 6563.6337890625 394.3682556152344 36869.4296875 435.39495849609375 8803.5263671875 435.8824768066406 5028.96630859375 481.40032958984375 158045.796875 499.3580627441406 25092.01171875 499.4017639160156 34218.49609375 501.4053649902344 5894.11279296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX66 PEPMASS=515.405579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Thr-Thr (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C28H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(33)29-25(22(2)31)27(34)30-26(23(3)32)28(35)36/h22-23,25-26,31-32H,4-21H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)/t22-,23-,25+,26+/m1/s1 INCHIAUX=IUHWHYXNNZIROG-OSNGURLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX66 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX66 SCANS=3939 ADDUCT=[M+H]+ EXACTMASS=514.39819 FORMULA=C28H54N2O6 SPLASH=splash10-00di-9402200000-61dce8169f879f329440 MS2_EXPLAINED_INTENSITY=0.9055 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 154962.4375 56.91817092895508 4153.24755859375 57.03354263305664 12671.0 57.06992721557617 33858.83203125 58.065155029296875 5668.96826171875 60.04441833496094 5650.30615234375 61.01067352294922 7022.7275390625 67.0543441772461 8355.146484375 67.1961669921875 4176.392578125 69.98928833007812 3926.61083984375 70.06510162353516 5865.166015625 71.08557891845703 27430.146484375 73.34746551513672 4129.05126953125 74.06005859375 778658.5 74.06243133544922 5708.92919921875 74.06273651123047 4202.84619140625 75.04400634765625 6805.54931640625 81.06990051269531 5621.1650390625 83.08550262451172 7564.607421875 84.04442596435547 72671.9296875 84.08084106445312 5902.197265625 85.04779052734375 6564.87890625 85.10123443603516 9113.583984375 88.03927612304688 7229.67578125 95.0855484008789 15068.8212890625 97.10123443603516 4668.298828125 97.85595703125 4177.6904296875 100.07579040527344 4416.20068359375 102.05501556396484 110837.4609375 103.05833435058594 10814.798828125 104.05284881591797 18858.47265625 109.10111236572266 5020.6455078125 112.07574462890625 8705.126953125 120.06564331054688 189281.03125 130.0499725341797 11769.9169921875 130.08642578125 4836.787109375 131.29754638671875 4443.05615234375 133.0320281982422 7417.34228515625 139.08663940429688 23208.380859375 140.9407196044922 4452.97314453125 146.0812225341797 4237.24951171875 148.060546875 4231.1376953125 150.0584259033203 39469.5390625 174.68788146972656 4243.3427734375 175.1148223876953 4392.044921875 185.0921630859375 186743.40625 202.64425659179688 4148.2451171875 203.10281372070312 6672.705078125 261.7148742675781 4351.95947265625 317.16412353515625 4326.83447265625 343.0962829589844 4954.81884765625 350.3418273925781 8253.87109375 352.3216857910156 7730.060546875 354.84014892578125 4031.781494140625 366.3367919921875 14407.9375 368.3525085449219 150786.21875 378.336669921875 10561.9814453125 396.3474426269531 136486.875 396.3642883300781 5393.20556640625 426.3489074707031 10778.220703125 458.9617004394531 4565.6484375 461.37396240234375 13708.556640625 479.3845520019531 237259.265625 479.4073181152344 4359.24169921875 480.38726806640625 4626.0078125 497.35919189453125 4978.900390625 497.39569091796875 33771.72265625 515.3441772460938 5658.83447265625 515.3829345703125 64069.7734375 522.8197021484375 4515.10400390625 524.9376220703125 5007.4599609375 539.72412109375 4105.478515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX67 PEPMASS=577.42112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX67 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX67 SCANS=3806 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-000i-2900000000-a221cb7d932720ff4d43 MS2_EXPLAINED_INTENSITY=0.9684 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.196414947509766 16284.5712890625 61.22486114501953 16014.55859375 62.15690231323242 50903.12890625 63.28692626953125 15653.9697265625 65.03866577148438 20206.33984375 67.05423736572266 26638.037109375 71.08560943603516 28553.376953125 74.0600814819336 220143.71875 80.28398132324219 16620.08984375 81.06990051269531 26095.62109375 84.04444885253906 85672.6875 89.05976867675781 28596.53515625 91.05157470703125 24292.7734375 91.05427551269531 1803071.125 95.08560943603516 32229.419921875 102.05506134033203 95870.640625 107.04928588867188 70855.765625 109.06481170654297 33092.13671875 118.06529235839844 93759.7421875 119.04927062988281 1129649.0 120.06568145751953 371225.78125 130.0500030517578 118173.8828125 135.06822204589844 27689.783203125 136.0757598876953 7151043.5 136.08169555664062 36849.49609375 136.08248901367188 30882.30078125 137.0792236328125 29303.427734375 147.044189453125 23400.419921875 147.22540283203125 20082.7421875 151.37460327148438 18513.966796875 180.3797149658203 17138.6796875 197.22056579589844 18417.396484375 224.66912841796875 18937.087890625 248.09207153320312 39877.7421875 258.780029296875 19989.783203125 265.11859130859375 223366.390625 283.1295166015625 29045.365234375 288.5565185546875 17924.38671875 305.96551513671875 17441.53515625 374.512451171875 17651.923828125 375.891357421875 17400.447265625 430.3681640625 605752.4375 431.3703918457031 20766.484375 458.3627014160156 221415.640625 559.4108276367188 973432.25 560.4137573242188 24602.22265625 593.7984619140625 21065.62890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX68 PEPMASS=577.421143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C33H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(38)35-31(26(2)36)32(39)34-29(33(40)41)25-27-21-23-28(37)24-22-27/h21-24,26,29,31,36-37H,3-20,25H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t26-,29+,31+/m1/s1 INCHIAUX=FGFUQAWAFSYUNE-ZVAUBVARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX68 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX68 SCANS=3932 ADDUCT=[M+H]+ EXACTMASS=576.41384 FORMULA=C33H56N2O6 SPLASH=splash10-00di-7902000000-4eb9344304d158d5ab40 MS2_EXPLAINED_INTENSITY=0.944 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.0542984008789 24558.126953125 71.0855941772461 63572.91796875 73.62995147705078 12288.732421875 74.06009674072266 3326447.0 74.06244659423828 26981.6015625 74.06289672851562 17376.9609375 75.04409790039062 31315.0625 75.10901641845703 13454.9755859375 78.90838623046875 12745.2802734375 79.6497573852539 14423.216796875 81.0699234008789 59190.71875 81.91548156738281 12277.236328125 84.04440307617188 16931.37890625 85.10124969482422 34898.3515625 86.70509338378906 12937.4443359375 87.05550384521484 12354.17578125 87.73137664794922 11206.6884765625 88.84426879882812 13015.091796875 90.30204772949219 14231.259765625 91.0542984008789 300082.0625 95.04927825927734 117085.9453125 95.08562469482422 46651.26171875 96.2901611328125 12340.9716796875 103.0842514038086 12914.1650390625 105.04471588134766 12312.2900390625 107.04932403564453 38490.8984375 109.1014175415039 15869.70703125 118.06525421142578 16229.3125 119.0492935180664 330662.34375 121.0650405883789 20516.16015625 121.87409973144531 13826.1875 123.04426574707031 422606.5625 132.8328399658203 13089.5234375 134.0603485107422 14124.2275390625 136.07586669921875 1261237.625 143.54249572753906 12810.681640625 146.3349609375 11724.240234375 146.48077392578125 12231.0107421875 147.04415893554688 155177.515625 147.0474395751953 18954.328125 147.77603149414062 13560.6513671875 148.7350311279297 12673.30078125 156.07693481445312 15643.33203125 160.26614379882812 14197.74609375 161.9877166748047 12416.5966796875 165.05113220214844 10167.8076171875 165.0547637939453 650842.25 165.41188049316406 12779.6669921875 166.28646850585938 14300.4404296875 174.0917205810547 31655.4453125 182.08132934570312 1629918.5 183.08428955078125 15900.8896484375 183.7217254638672 13411.103515625 184.30966186523438 12157.263671875 193.3470916748047 12451.1328125 198.2077178955078 12728.4482421875 201.98196411132812 11367.263671875 202.6707763671875 14806.4814453125 212.5832977294922 12833.1982421875 221.0592803955078 16071.1513671875 237.12376403808594 36315.41796875 254.80088806152344 13399.9833984375 272.3433532714844 16326.1884765625 283.1293029785156 47287.35546875 316.8711242675781 12280.9921875 340.7995910644531 13583.6416015625 350.3429870605469 21381.544921875 352.32159423828125 22384.892578125 361.16888427734375 14446.166015625 368.3526306152344 713542.1875 378.3373718261719 43434.18359375 384.2349548339844 13031.5302734375 396.34759521484375 664061.25 419.1506652832031 16447.5234375 434.5364990234375 12835.1865234375 459.5937805175781 12723.447265625 559.4110717773438 171013.0625 577.3807983398438 84719.109375 600.5560302734375 12523.5302734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX69 PEPMASS=612.473394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Ile (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C37H61N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(41)39-33(36(42)40-35(37(43)44)29(3)5-2)27-30-28-38-32-25-23-22-24-31(30)32/h22-25,28-29,33,35,38H,4-21,26-27H2,1-3H3,(H,39,41)(H,40,42)(H,43,44)/t29-,33-,35-/m0/s1 INCHIAUX=AMIUNROCNCFTCD-YDACMNAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX69 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX69 SCANS=4667 ADDUCT=[M+H]+ EXACTMASS=611.46621 FORMULA=C37H61N3O4 SPLASH=splash10-0a59-0900200000-0e5fef2b418500110682 MS2_EXPLAINED_INTENSITY=0.9744 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 67.05430603027344 29009.982421875 68.42060089111328 12481.4375 69.06996154785156 25168.89453125 71.08554077148438 34727.484375 72.08084106445312 42695.4140625 72.85891723632812 11839.12890625 73.04681396484375 16253.828125 80.5257568359375 12531.4775390625 81.06989288330078 21477.98828125 83.08560943603516 14560.85546875 85.1010971069336 19750.36328125 86.09645080566406 351498.65625 88.14742279052734 10721.3427734375 89.05977630615234 14026.8662109375 91.96180725097656 12452.255859375 95.0855941772461 36785.55859375 105.06989288330078 39865.83203125 115.0543212890625 207032.9375 117.05741882324219 138937.109375 118.06525421142578 140466.59375 122.85095977783203 12101.974609375 130.06524658203125 826205.625 130.06988525390625 14732.9296875 132.0808868408203 1601867.5 132.1019744873047 33218.8671875 140.01620483398438 11019.1181640625 142.065185546875 354776.5 143.0730438232422 32579.791015625 144.08084106445312 186480.484375 146.06015014648438 207688.421875 155.79554748535156 12329.248046875 156.08091735839844 15625.2568359375 158.0839385986328 53277.81640625 159.08311462402344 21069.05859375 159.09170532226562 4442185.0 159.10052490234375 16525.86328125 160.07579040527344 209816.421875 160.0950164794922 65808.671875 166.11827087402344 11019.5029296875 169.07606506347656 262004.109375 170.0601348876953 310885.78125 183.09182739257812 22213.533203125 186.1277313232422 19227.4609375 187.086669921875 508536.46875 188.07070922851562 285367.8125 194.5493927001953 10612.4677734375 199.20191955566406 12576.8720703125 200.20938110351562 12986.439453125 202.0863494873047 35391.40234375 205.0973358154297 60053.47265625 215.15443420410156 21324.181640625 219.1127166748047 14017.9765625 226.12269592285156 19267.38671875 243.14920043945312 16367.4833984375 243.8659210205078 11516.7548828125 301.1551818847656 19115.5703125 310.92413330078125 11429.5205078125 318.1813049316406 25481.392578125 322.0920104980469 13015.3173828125 329.4872131347656 12395.0947265625 352.3214416503906 47647.2578125 356.4316711425781 11167.41015625 363.345703125 11056.5634765625 368.5289001464844 11009.9833984375 408.3834533691406 13819.5439453125 435.37322998046875 72876.90625 453.3628845214844 23371.3203125 453.38409423828125 1447394.25 454.3873291015625 58025.46484375 463.3681945800781 38962.51171875 481.3562927246094 24907.63671875 481.3789978027344 919189.8125 481.40240478515625 17526.4765625 482.38238525390625 23552.3984375 509.44671630859375 22350.43359375 535.431884765625 12724.458984375 537.4426879882812 32058.421875 590.0208740234375 12887.53125 609.0435180664062 12336.609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6A PEPMASS=662.452678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C40H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-38(45)42-36(29-32-30-41-35-22-20-19-21-34(32)35)39(46)43-37(40(47)48)28-31-24-26-33(44)27-25-31/h19-22,24-27,30,36-37,41,44H,2-18,23,28-29H2,1H3,(H,42,45)(H,43,46)(H,47,48)/t36-,37-/m0/s1 INCHIAUX=MJBLLEZGYFLEPM-BCRBLDSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6A SCANS=4133 ADDUCT=[M+H]+ EXACTMASS=661.44547 FORMULA=C40H59N3O5 SPLASH=splash10-0a5i-0920100000-258d85b73312ab0ae0fa MS2_EXPLAINED_INTENSITY=0.9723 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 70.06520080566406 6781.08447265625 75.3360824584961 3551.363525390625 78.62124633789062 3402.36181640625 80.40951538085938 3268.46337890625 81.06990814208984 6316.625 84.08079528808594 22436.658203125 84.74761962890625 3321.5732421875 85.0396499633789 6928.4970703125 91.05426025390625 91243.59375 95.04915618896484 8571.759765625 95.08557891845703 7692.05029296875 95.61444091796875 3166.501708984375 102.85127258300781 3281.812744140625 103.05448913574219 3631.99169921875 105.06983947753906 9968.705078125 107.04927825927734 86484.1484375 110.07125091552734 7581.7158203125 115.05436706542969 31495.673828125 115.17786407470703 3167.482421875 117.05738830566406 32025.251953125 117.0699462890625 6057.310546875 118.06527709960938 61276.55859375 119.04926300048828 38980.15234375 120.08079528808594 7433.7119140625 123.04417419433594 11451.81640625 123.58447265625 2929.90673828125 129.10220336914062 16608.609375 130.06524658203125 227876.375 130.84573364257812 3352.673828125 131.04931640625 9747.677734375 132.0808868408203 237481.296875 133.67347717285156 3023.14892578125 136.0758056640625 217344.265625 140.04940795898438 2861.104736328125 140.70945739746094 3551.005615234375 142.065185546875 57259.359375 143.07308959960938 14178.3818359375 144.08082580566406 56183.921875 146.0601348876953 164251.53125 149.32534790039062 3435.31103515625 154.06529235839844 5307.203125 154.33070373535156 3391.885498046875 155.9978790283203 3556.69384765625 156.0811309814453 3865.22900390625 158.06015014648438 4536.59375 158.0838623046875 8248.9375 159.0917510986328 610787.75 160.07582092285156 33354.0546875 160.0950164794922 6537.25 165.05465698242188 11194.3212890625 169.07603454589844 23201.34375 170.0601348876953 63988.58203125 171.09176635742188 6802.21728515625 172.41262817382812 3383.812744140625 182.08131408691406 19630.9609375 187.086669921875 62940.28515625 188.07070922851562 268054.78125 188.076416015625 7217.3388671875 198.95069885253906 3306.7451171875 200.07077026367188 7195.03173828125 203.60548400878906 3147.01171875 205.0908966064453 5549.3046875 205.09727478027344 186261.140625 205.10357666015625 4664.6015625 206.09649658203125 13169.0615234375 208.0167236328125 3808.682373046875 214.53060913085938 3011.083984375 216.08082580566406 4722.69482421875 216.1132049560547 3479.743408203125 217.08856201171875 3835.692626953125 217.0971221923828 3832.365478515625 220.0755157470703 4796.42626953125 221.08389282226562 3231.84228515625 222.0914764404297 86166.03125 234.0914306640625 43092.54296875 236.10731506347656 52060.6875 248.10711669921875 36611.9375 262.1193542480469 6371.890625 262.9904479980469 3372.296142578125 265.1337890625 32033.60546875 270.14453125 3024.760498046875 275.1179504394531 3614.310302734375 276.1025390625 3895.327392578125 294.1126708984375 123680.3359375 294.1228942871094 6750.3759765625 295.1161804199219 3522.607421875 311.1391906738281 148157.765625 322.1563720703125 6016.23291015625 351.1337890625 6283.7275390625 352.32159423828125 8299.15625 368.1607971191406 13278.2529296875 427.6139221191406 3585.00927734375 430.3685607910156 13992.6240234375 435.37347412109375 6242.0009765625 437.7323913574219 3071.046142578125 453.3840026855469 193330.40625 453.4045715332031 5206.740234375 454.38739013671875 7692.2880859375 458.3624267578125 4464.4951171875 463.3694152832031 6168.2294921875 481.3789367675781 100289.734375 482.3848571777344 3885.955322265625 559.4261474609375 18330.080078125 572.374755859375 13004.154296875 644.4642333984375 9883.9736328125 662.525390625 4215.345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6B PEPMASS=598.457764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Trp-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H59N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h21-24,27-28,32,34,37H,4-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=NKOZJWIWZIPWJX-TWJUONSBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6B SCANS=4514 ADDUCT=[M+H]+ EXACTMASS=597.45056 FORMULA=C36H59N3O4 SPLASH=splash10-0a59-0900200000-83b257ab685eafd59c09 MS2_EXPLAINED_INTENSITY=0.9633 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 65.46900939941406 5121.04541015625 66.45826721191406 5583.40576171875 67.05424499511719 7798.1826171875 67.16936492919922 4872.8544921875 69.06997680664062 8326.595703125 70.0651626586914 108107.9296875 71.06855010986328 8113.1875 71.08557891845703 14830.8359375 72.080810546875 146254.671875 74.57333374023438 4972.80712890625 81.06989288330078 18528.42578125 83.0604019165039 11070.728515625 84.04444885253906 9015.1357421875 84.0807876586914 15587.9404296875 85.10114288330078 7804.35595703125 89.0596923828125 6994.34716796875 91.09168243408203 5016.39111328125 93.04472351074219 9528.35546875 95.06039428710938 8699.1240234375 95.08556365966797 22114.46875 98.0601806640625 6050.05517578125 102.05512237548828 5675.6484375 102.90760803222656 4895.5556640625 106.99987030029297 5200.3955078125 110.07134246826172 99496.5390625 111.07466888427734 22084.736328125 112.0871810913086 7316.822265625 115.05432891845703 65284.3671875 116.07072448730469 9321.068359375 117.05738830566406 46604.29296875 118.06526184082031 53767.875 118.08641815185547 25129.94140625 120.08087921142578 16164.1083984375 129.11424255371094 5373.4775390625 130.06524658203125 335921.59375 132.08090209960938 624757.3125 133.01071166992188 5136.94677734375 133.375732421875 5500.6142578125 142.06521606445312 142283.578125 143.07296752929688 13751.2900390625 144.08090209960938 59622.9296875 146.06011962890625 53629.9375 156.0767059326172 32770.16015625 157.16004943847656 6736.50927734375 158.08395385742188 21396.94921875 158.0925750732422 5668.033203125 159.06495666503906 4887.10888671875 159.08319091796875 10443.2216796875 159.0917205810547 1816793.75 160.0758056640625 78802.25 160.0951385498047 11725.45703125 169.0761260986328 107741.25 170.06015014648438 136490.109375 171.39744567871094 4901.552734375 177.34347534179688 4550.638671875 182.0841827392578 6442.5869140625 187.081298828125 11264.541015625 187.086669921875 226062.375 188.07069396972656 114108.0703125 195.8827667236328 4809.2060546875 207.61477661132812 5871.91552734375 246.01101684570312 5585.822265625 265.01580810546875 5510.41796875 287.13916015625 12100.8115234375 304.1658020019531 14146.7255859375 352.3211669921875 14084.0078125 355.7783203125 4824.79150390625 371.3333435058594 5947.47802734375 389.2314453125 4994.1357421875 393.3558349609375 8062.328125 405.366455078125 6080.568359375 420.102294921875 4758.2412109375 432.35809326171875 7435.02685546875 433.36236572265625 15679.5517578125 435.37322998046875 43105.0 436.35736083984375 8039.4296875 441.12725830078125 4883.029296875 453.384033203125 628645.25 454.387939453125 12129.4560546875 463.3686828613281 30437.90234375 469.4111633300781 6233.03271484375 481.3790283203125 411155.1875 481.4020080566406 8084.68212890625 482.3829040527344 10988.8681640625 500.33782958984375 4627.69677734375 503.53692626953125 5122.44921875 508.6038818359375 5372.52490234375 598.45556640625 54316.94921875 598.5093994140625 12045.666015625 630.8655395507812 4850.744140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6C PEPMASS=639.436645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Tyr-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)39-34(28-30-20-24-32(41)25-21-30)37(44)40-35(38(45)46)29-31-22-26-33(42)27-23-31/h20-27,34-35,41-42H,2-19,28-29H2,1H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35-/m0/s1 INCHIAUX=MARKUZBMHNEOTN-PXLJZGITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6C SCANS=3807 ADDUCT=[M+H]+ EXACTMASS=638.42949 FORMULA=C38H58N2O6 SPLASH=splash10-000i-1900000000-13c4212229a3de8cd4f7 MS2_EXPLAINED_INTENSITY=0.9593 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 71.08560943603516 17748.705078125 79.73863220214844 14128.958984375 80.16448974609375 14218.9482421875 80.76116180419922 15161.43359375 81.06999206542969 18031.51953125 82.61801147460938 17307.12109375 84.08087158203125 23990.703125 91.05048370361328 17810.9765625 91.05426788330078 2237776.75 92.05763244628906 18084.658203125 95.04920196533203 58568.19921875 100.32584381103516 14124.021484375 105.07003021240234 33251.2109375 106.27501678466797 14256.22265625 107.0492172241211 101334.296875 108.08106994628906 14459.0029296875 109.0649185180664 45861.765625 109.72686004638672 15067.732421875 110.0713882446289 110825.640625 111.0748519897461 17391.71875 117.21954345703125 14181.8291015625 118.06533813476562 120874.75 119.0492935180664 1427440.75 119.05328369140625 22268.990234375 121.06475067138672 19030.521484375 121.47789001464844 14426.640625 123.04421997070312 176257.703125 136.06875610351562 48090.41015625 136.0757293701172 7935096.0 137.07923889160156 75010.6328125 147.04417419433594 84167.34375 160.39779663085938 15733.6455078125 165.05465698242188 238201.25 178.2405548095703 16087.6435546875 182.081298828125 744663.3125 183.1509246826172 17322.61328125 193.135009765625 13462.318359375 227.3909149169922 16771.431640625 249.86451721191406 16162.578125 252.6389617919922 15174.7861328125 254.44964599609375 14468.845703125 293.1642150878906 13803.1416015625 321.818115234375 13985.0166015625 327.0854187011719 13845.46875 335.3945007324219 16173.6513671875 345.1443786621094 33745.375 355.4919738769531 15099.5029296875 420.1390380859375 17276.083984375 427.0305480957031 14475.2578125 430.3681640625 708333.8125 430.3955993652344 16566.671875 458.3628845214844 263768.21875 512.5115966796875 13875.3447265625 565.156494140625 17895.44921875 626.6109008789062 14079.611328125 639.4609375 39575.984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6D PEPMASS=575.441833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6D SCANS=4227 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-000i-2900100000-214e355e74a429247a47 MS2_EXPLAINED_INTENSITY=0.9686 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.8413314819336 18875.11328125 70.02880859375 56507.40625 71.0855941772461 48320.03515625 72.08082580566406 782241.0625 81.06990051269531 29936.21484375 82.05670928955078 18323.154296875 83.0855941772461 25412.5234375 83.98656463623047 16982.5234375 85.10124969482422 39453.10546875 86.58575439453125 17698.1015625 88.03936004638672 580752.5625 89.27659606933594 20408.533203125 89.83535766601562 17079.6796875 90.86143493652344 17043.7734375 91.05429077148438 2234709.0 92.4439697265625 17181.462890625 93.06993103027344 39136.89453125 95.08547973632812 26268.798828125 95.51964569091797 18433.568359375 103.0543441772461 127702.2734375 107.04920959472656 100485.234375 109.06491088867188 59266.6484375 109.10131072998047 25328.830078125 113.69298553466797 18872.330078125 115.84854888916016 17983.07421875 116.07079315185547 22973.271484375 116.39624786376953 18275.05078125 117.72232818603516 18868.7109375 118.06529998779297 150264.59375 118.08644104003906 346822.53125 119.04930114746094 1456714.375 120.07794189453125 23634.849609375 120.0809326171875 1314421.75 121.08425903320312 48087.05078125 129.7543182373047 15564.0888671875 130.0654296875 16003.546875 131.04945373535156 34010.23046875 131.33106994628906 18503.546875 136.07577514648438 8642554.0 136.08277893066406 41257.22265625 136.0843048095703 19584.09765625 137.0791778564453 40562.171875 159.0921173095703 17011.8203125 166.08639526367188 678895.5 166.9493408203125 18732.34375 193.23988342285156 17799.67578125 200.0708465576172 33750.23828125 235.1446075439453 23921.263671875 281.1499938964844 72339.859375 312.5650939941406 19848.1328125 351.05645751953125 19319.8828125 360.9583740234375 18982.390625 365.5553283691406 18243.77734375 406.7160339355469 20056.740234375 410.32666015625 98750.625 414.374267578125 24497.78515625 430.3681945800781 987123.0625 458.3631591796875 427199.65625 511.3909912109375 27064.232421875 575.408203125 24592.087890625 575.4611206054688 46699.96484375 605.1405639648438 18850.59375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6E PEPMASS=575.441833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Eicosanoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6E SCANS=4287 ADDUCT=[M+H]+ EXACTMASS=574.43457 FORMULA=C34H58N2O5 SPLASH=splash10-00di-9501000000-9ebcb6a695230783d6ef MS2_EXPLAINED_INTENSITY=0.9508 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.832977294921875 9517.80078125 61.683902740478516 10442.8466796875 62.420249938964844 10717.9619140625 66.76507568359375 9191.6298828125 71.08558654785156 22145.98046875 72.07747650146484 9842.140625 72.0807876586914 3958621.0 72.08358001708984 28100.2890625 73.08409881591797 20353.06640625 73.98125457763672 11199.1435546875 75.21376037597656 11049.8115234375 77.58715057373047 9910.6240234375 82.6728286743164 9931.994140625 88.039306640625 96574.46875 90.18899536132812 11443.2734375 91.05426025390625 267006.75 91.85211944580078 9950.90234375 95.04918670654297 31588.318359375 95.0855941772461 20011.494140625 96.42545318603516 10497.2275390625 103.05427551269531 27670.833984375 107.04939270019531 20865.58984375 112.14661407470703 9379.7548828125 118.06531524658203 14877.9326171875 118.08644104003906 11958.63671875 119.04923248291016 189009.296875 120.08091735839844 297063.90625 121.06491088867188 13922.4130859375 123.04419708251953 156415.234375 136.07086181640625 15456.9931640625 136.0758056640625 910989.75 147.04415893554688 48516.19921875 158.1124267578125 9632.4677734375 163.48886108398438 11892.9892578125 165.0546875 254749.765625 166.08633422851562 94311.296875 173.53741455078125 9121.63671875 177.83016967773438 11845.7529296875 177.94558715820312 11116.94921875 177.97605895996094 11755.3203125 182.07589721679688 18110.3203125 182.0812530517578 626102.25 206.50938415527344 9766.4541015625 228.18173217773438 9677.5517578125 228.57669067382812 11349.7373046875 235.14425659179688 10745.1748046875 259.7847595214844 11054.1826171875 263.1930847167969 10975.2197265625 264.7362060546875 9384.07421875 283.6738586425781 10124.2958984375 289.1899719238281 9574.7890625 366.373291015625 386539.09375 394.3681640625 367841.03125 412.5880126953125 10054.775390625 430.36810302734375 39409.65625 458.36273193359375 28051.576171875 465.78167724609375 11005.31640625 471.3018798828125 9927.8798828125 471.4925537109375 10749.7900390625 555.9371948242188 14492.0732421875 567.7140502929688 10162.3994140625 576.4336547851562 22884.498046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6F PEPMASS=511.446991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6F SCANS=4726 ADDUCT=[M+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-00di-9001000000-00eda85727b6baca1027 MS2_EXPLAINED_INTENSITY=0.9408 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054264068603516 140727.296875 56.04951477050781 10083.0927734375 56.73941421508789 3886.37060546875 57.057334899902344 9941.7119140625 57.06990051269531 11262.826171875 58.06513977050781 13062.625 65.74803161621094 3717.684326171875 69.0698471069336 10253.685546875 70.06513977050781 46887.125 71.08558654785156 11972.3232421875 72.07796478271484 4395.42138671875 72.07833099365234 5072.08837890625 72.08077239990234 1656037.75 72.08329772949219 6865.93994140625 72.08513641357422 4078.61181640625 73.08412170410156 5779.17236328125 75.14897155761719 4099.6953125 81.49053955078125 3858.853759765625 84.0444107055664 3827.658447265625 85.42745208740234 3632.875244140625 86.09645080566406 10620.634765625 95.0855484008789 5893.1728515625 96.08087921142578 4093.69384765625 102.1842041015625 3733.919677734375 111.3282470703125 3632.570556640625 118.08635711669922 70391.0234375 130.04994201660156 6070.44873046875 138.74166870117188 4692.57568359375 159.81573486328125 3583.267822265625 163.9866943359375 3680.1376953125 168.4534912109375 3754.02880859375 171.14939880371094 7537.68603515625 196.61843872070312 3899.953369140625 214.8022918701172 4305.529296875 217.15487670898438 7285.98291015625 251.2648468017578 3508.731201171875 313.7071838378906 3763.420654296875 314.74908447265625 4114.109375 333.0229797363281 4231.83544921875 365.361328125 4594.71923828125 366.3733215332031 200224.265625 394.3681945800781 198000.125 394.3848876953125 9207.5908203125 493.3998718261719 5211.20654296875 511.3735656738281 8650.53515625 511.4372863769531 41568.27734375 514.1077880859375 4990.03857421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6G PEPMASS=528.473267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C20_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Eicosanoyl-Val-Val (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C30H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(2)3)29(34)32-28(25(4)5)30(35)36/h24-25,27-28H,6-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t27-,28-/m0/s1 INCHIAUX=VVVMBWRDXKDOBQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6G SCANS=4462 ADDUCT=[M+NH3+H]+ EXACTMASS=510.43966 FORMULA=C30H58N2O4 SPLASH=splash10-0079-9102000000-e41fd64bcf02314c19d8 MS2_EXPLAINED_INTENSITY=0.7735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 295205.09375 57.03359603881836 21083.974609375 57.05290985107422 34236.90625 57.06990051269531 107703.6796875 58.065120697021484 44605.7578125 59.17655563354492 18805.607421875 59.33414840698242 19608.482421875 60.9404411315918 19566.943359375 63.941734313964844 20540.697265625 67.05426025390625 35013.7890625 67.22962188720703 23586.71484375 69.0699234008789 159672.125 69.27059173583984 21627.62890625 70.07328033447266 23071.009765625 71.08560180664062 97911.890625 72.08081817626953 458998.71875 74.0600814819336 2992944.75 74.06197357177734 29035.6953125 75.04408264160156 26887.890625 75.05712127685547 25118.685546875 75.06343841552734 405019.90625 80.97676849365234 19460.3125 81.06991577148438 54365.84765625 84.0444107055664 46145.8359375 85.10120391845703 38215.91015625 85.69345092773438 23049.78515625 86.09647369384766 3635541.75 87.0935287475586 46347.8984375 87.0998306274414 663704.125 88.72052764892578 19736.642578125 93.75621032714844 23153.671875 95.08568572998047 66234.9765625 96.0890121459961 24286.736328125 98.78267669677734 19375.0234375 101.07099914550781 31609.73828125 102.05509948730469 28184.330078125 104.21471405029297 18315.51953125 118.08628845214844 22952.396484375 120.06565856933594 193388.1875 120.25508880615234 21640.025390625 121.06909942626953 30352.0859375 128.88121032714844 18863.31640625 130.0502166748047 30417.369140625 132.10206604003906 616100.75 133.10549926757812 121869.6171875 142.2469024658203 19433.296875 143.11805725097656 26557.0 158.43919372558594 20252.634765625 160.9280548095703 20489.53515625 171.37997436523438 16350.041015625 173.2489013671875 18190.056640625 215.13963317871094 30796.16796875 216.14306640625 29748.63671875 233.1497039794922 49125.32421875 313.7771301269531 21497.80859375 352.32098388671875 50545.11328125 366.3375244140625 51484.96875 366.3739318847656 61812.4140625 368.35247802734375 163340.34375 369.35595703125 526622.625 372.1654968261719 21192.3203125 379.3405456542969 23441.4765625 380.3884582519531 155548.71875 381.3922424316406 167688.21875 394.3682861328125 173549.34375 394.3796081542969 16907.900390625 396.3477783203125 171647.234375 397.3507995605469 550742.1875 408.3841857910156 166984.6875 409.3865051269531 142960.578125 410.0673522949219 20862.900390625 510.4349670410156 530611.8125 528.3897094726562 68129.796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6H PEPMASS=332.145111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O7/c1-2-3-10(18)15-8(6-9(14)17)12(21)16-7(13(22)23)4-5-11(19)20/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7-,8-/m0/s1 INCHIAUX=NEDICNIHJMTBEA-YUMQZZPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6H SCANS=651 ADDUCT=[M+H]+ EXACTMASS=331.13795 FORMULA=C13H21N3O7 SPLASH=splash10-001i-9812000000-d176f866bab803906de1 MS2_EXPLAINED_INTENSITY=0.7895 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.36968994140625 9565.1650390625 56.04951858520508 70207.25 60.0444450378418 306868.46875 60.05568313598633 119938.9375 63.76192855834961 9603.822265625 66.01166534423828 9996.7060546875 67.05430603027344 27735.548828125 67.43065643310547 10262.4189453125 68.00209045410156 10271.8701171875 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12383.884765625 262.1398620605469 23778.42578125 269.1133117675781 112345.390625 284.1717529296875 23811.033203125 290.1715087890625 12943.7705078125 296.1601257324219 14114.7685546875 297.1082458496094 11963.9482421875 297.1558532714844 23097.947265625 300.5357666015625 11306.7041015625 314.1712646484375 39514.796875 314.1824645996094 96537.78125 315.15545654296875 15559.3837890625 315.16607666015625 19275.9765625 332.18157958984375 434199.625 332.1931457519531 1752797.125 332.24493408203125 40251.92578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6I PEPMASS=334.1431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H23N3O5S/c1-3-4-11(18)15-9(7-10(14)17)12(19)16-8(13(20)21)5-6-22-2/h8-9H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=MUDFMGSZKBOCNR-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6I SCANS=771 ADDUCT=[M+H]+ EXACTMASS=333.13584 FORMULA=C13H23N3O5S SPLASH=splash10-000i-9710000000-e6c2a3d32dd2b1184cd9 MS2_EXPLAINED_INTENSITY=0.9412 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495719909668 82583.5703125 60.04439163208008 3656.281982421875 61.01072311401367 287403.84375 61.0119514465332 4642.6669921875 61.01218795776367 3517.926513671875 68.04960632324219 4230.30419921875 69.06993865966797 3542.84326171875 70.02880859375 83891.59375 70.06523132324219 29090.767578125 71.04920196533203 94751.046875 71.06851959228516 7883.6953125 72.27827453613281 2522.684814453125 73.03962707519531 5656.830078125 73.3856430053711 2642.2490234375 74.02371215820312 7254.14599609375 74.06012725830078 7670.333984375 74.49114227294922 3101.643310546875 80.49646759033203 3060.682861328125 82.02873992919922 6258.3046875 83.06035614013672 4495.8193359375 84.04449462890625 14538.2783203125 84.08081817626953 61808.1171875 85.084228515625 17546.265625 85.28923034667969 2986.7978515625 86.09648895263672 44826.23828125 87.02633666992188 9393.291015625 87.05184173583984 3644.6025390625 87.05533599853516 609513.9375 87.05892944335938 3715.627197265625 87.0998306274414 20926.015625 88.03935241699219 38432.80859375 88.07573699951172 23225.625 95.06053161621094 3760.957763671875 97.92976379394531 3099.57861328125 98.02381896972656 15780.60546875 102.05504608154297 17442.25 104.05294036865234 109636.71875 104.45928192138672 2904.269287109375 108.04461669921875 3745.850341796875 111.05543518066406 22372.708984375 113.07103729248047 4298.810546875 113.93272399902344 3007.618896484375 115.05036163330078 50902.1171875 115.08672332763672 4278.7119140625 118.06522369384766 23319.5390625 124.03944396972656 20149.333984375 124.63501739501953 2812.406494140625 125.07105255126953 8630.4423828125 126.22766876220703 2634.446533203125 127.34601593017578 2812.21435546875 128.0709228515625 3235.06494140625 129.1023406982422 30701.619140625 130.08665466308594 3355.6416015625 130.10580444335938 8600.6845703125 131.10667419433594 3965.424072265625 133.03192138671875 56032.66796875 133.2244110107422 3020.192138671875 133.32870483398438 2813.228515625 134.10714721679688 3031.733642578125 136.03945922851562 29439.640625 144.0810546875 3992.80859375 150.05845642089844 205163.203125 151.06192016601562 9558.6904296875 153.0659942626953 25649.400390625 154.0498809814453 4686.224609375 156.13848876953125 8448.1875 157.06089782714844 14747.3994140625 157.09727478027344 116147.8125 157.14186096191406 11921.76953125 158.08126831054688 3742.191650390625 159.05868530273438 19515.216796875 159.0766143798828 2844.89892578125 160.8871612548828 2843.259521484375 167.0815887451172 11821.3359375 170.09242248535156 2975.764404296875 171.07667541503906 9678.083984375 175.11920166015625 2965.6572265625 182.045166015625 13500.7119140625 184.04275512695312 4276.6376953125 185.0922088623047 283236.59375 185.0977325439453 6523.734375 185.1367645263672 7510.1845703125 187.05368041992188 3260.055419921875 199.1442413330078 4400.72412109375 207.07994079589844 5735.34716796875 218.09597778320312 4065.102294921875 223.10784912109375 33819.9375 229.0647735595703 6000.20947265625 230.0482635498047 6479.591796875 247.0751190185547 5553.79345703125 259.1443786621094 4081.174560546875 264.10162353515625 7006.154296875 269.11346435546875 4818.10791015625 271.11138916015625 101294.453125 299.1065673828125 12343.5302734375 304.44268798828125 3851.875732421875 317.1161804199219 5020.15087890625 331.6959533691406 3007.51318359375 334.187744140625 3985.450439453125 334.19873046875 25158.541015625 342.23065185546875 2883.9150390625 354.30548095703125 2813.69921875 358.3896179199219 2690.5439453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6J PEPMASS=300.155365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O6/c1-2-4-10(20)18-9(7-11(21)22)12(23)19-8(13(24)25)5-3-6-17-14(15)16/h8-9H,2-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)(H4,15,16,17)/t8-,9-/m0/s1 INCHIAUX=SJUYBGUCYNYTJS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6K SCANS=705 ADDUCT=[M+H]+ EXACTMASS=359.18048 FORMULA=C14H25N5O6 SPLASH=splash10-03k9-9626000000-29f687f7f85b82f34f26 MS2_EXPLAINED_INTENSITY=0.6737 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.79412841796875 6529.33984375 55.02904510498047 9240.8681640625 55.685829162597656 6581.103515625 56.8697509765625 6830.33251953125 59.0861701965332 5911.92041015625 59.18008041381836 6406.095703125 60.05569076538086 157363.609375 68.049560546875 17110.9296875 69.52909851074219 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c1-2-3-11(19)17-9(5-12(20)21)13(22)18-10(14(23)24)4-8-6-15-7-16-8/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=UZQBXPLULQUEFY-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6L SCANS=715 ADDUCT=[M+H]+ EXACTMASS=340.13828 FORMULA=C14H20N4O6 SPLASH=splash10-03di-2911000000-10497cc65f8e9ac29c1c MS2_EXPLAINED_INTENSITY=0.8392 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.18613052368164 3528.706787109375 51.548126220703125 3522.38427734375 53.60296630859375 4234.38623046875 53.72499465942383 3928.4921875 56.04955291748047 11962.5234375 58.88992691040039 4318.076171875 65.90632629394531 3569.703369140625 68.04950714111328 10365.455078125 70.02879333496094 36977.5 70.06515502929688 38022.7421875 71.03214263916016 3826.494873046875 71.0491714477539 55992.76953125 76.6136474609375 3992.781982421875 79.985595703125 3690.400146484375 81.04472351074219 31980.986328125 82.05258178710938 16958.376953125 83.06037902832031 255271.65625 83.06272888183594 5303.36865234375 84.063720703125 14719.947265625 84.97694396972656 4627.65283203125 86.096435546875 38994.62109375 87.05530548095703 54811.83203125 87.09979248046875 18618.16796875 88.03931427001953 324984.28125 88.04116821289062 6607.0 88.05858612060547 14408.974609375 89.78707122802734 3995.266357421875 93.04474639892578 173220.578125 94.04808044433594 16937.55859375 95.0604019165039 208640.25 96.06375885009766 18250.435546875 98.02371978759766 7570.73193359375 108.05569458007812 6433.35888671875 110.06050872802734 4655.072265625 110.06484985351562 6846.56982421875 110.06610107421875 11076.501953125 110.07121276855469 2707430.75 110.07889556884766 5526.712890625 111.05531311035156 15785.3525390625 111.0683822631836 61280.2421875 111.07472229003906 284741.96875 111.07715606689453 5548.38037109375 112.0780258178711 12696.2763671875 112.08688354492188 5263.84619140625 112.80351257324219 3559.359375 121.03974151611328 6943.95166015625 122.07144927978516 4820.31298828125 131.12179565429688 4220.58447265625 134.07135009765625 5643.13330078125 136.05078125 24033.849609375 136.0869598388672 28986.6171875 137.05386352539062 4873.19970703125 139.08653259277344 6171.005859375 156.07679748535156 869896.4375 157.07403564453125 20830.201171875 157.08013916015625 120527.078125 158.0772247314453 7672.5546875 158.08065795898438 29457.650390625 158.1005096435547 4346.314453125 162.06617736816406 11724.5947265625 164.11805725097656 4349.4990234375 165.0771026611328 15670.7841796875 165.08856201171875 8444.7373046875 166.06103515625 5100.3115234375 170.09242248535156 6779.9248046875 172.05079650878906 6655.67431640625 180.076904296875 10859.369140625 180.11318969726562 386355.46875 181.11647033691406 50589.71484375 182.11984252929688 4607.2431640625 185.09225463867188 6825.37353515625 186.07640075683594 19028.798828125 190.06118774414062 42464.51171875 191.06460571289062 13363.912109375 200.73178100585938 4705.3603515625 207.08778381347656 31644.56640625 208.0719451904297 8303.1298828125 208.09092712402344 11024.5849609375 208.10812377929688 445794.75 208.11473083496094 8828.8984375 209.1054229736328 6580.74560546875 209.11141967773438 65683.953125 210.1142120361328 8674.0478515625 218.05662536621094 4067.447021484375 222.62181091308594 5206.48291015625 225.09840393066406 19725.7265625 226.1187744140625 17316.990234375 229.51478576660156 3990.8544921875 236.06687927246094 24986.521484375 236.0861053466797 6887.091796875 238.95069885253906 4752.2275390625 246.53392028808594 4062.775390625 253.09317016601562 61466.83984375 254.09719848632812 6840.79443359375 271.1038818359375 75841.6015625 271.12335205078125 11542.2021484375 277.1297302246094 6817.5537109375 279.1455993652344 8781.068359375 305.12469482421875 4740.74267578125 306.1278991699219 5004.67822265625 318.7207336425781 3912.976318359375 323.13519287109375 127349.9296875 323.1540222167969 29211.974609375 324.1385803222656 44191.62109375 335.2668762207031 5022.10693359375 341.1318359375 10851.2978515625 341.1338195800781 6248.94970703125 341.1455993652344 364588.6875 341.1651611328125 56713.93359375 341.1873779296875 3768.6025390625 341.2087097167969 25943.16796875 342.2140197753906 13209.4599609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6M PEPMASS=332.181488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O6/c1-2-5-11(18)16-10(8-12(19)20)13(21)17-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=UWAPKKIYDKLNFH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6M SCANS=683 ADDUCT=[M+H]+ EXACTMASS=331.17434 FORMULA=C14H25N3O6 SPLASH=splash10-001i-8912000000-41635036c2136da6e01e MS2_EXPLAINED_INTENSITY=0.7975 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.17662048339844 11738.0908203125 50.34946060180664 12518.458984375 51.2892951965332 12164.3818359375 51.64023971557617 11497.1298828125 54.953426361083984 10525.099609375 56.04958724975586 42385.8046875 56.28915786743164 10748.349609375 57.208518981933594 11329.0322265625 60.04445266723633 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26973.537109375 245.12464904785156 39942.41015625 245.1610107421875 273305.78125 255.1341094970703 13348.5693359375 262.13995361328125 36381.1171875 269.11346435546875 75493.3125 284.1722717285156 22728.044921875 290.6125793457031 13992.91015625 293.29644775390625 11967.4619140625 297.1083068847656 13048.0576171875 297.1550598144531 20179.4921875 314.1711730957031 58324.8828125 314.1828918457031 80728.96875 332.1816711425781 502763.65625 332.1932373046875 1829510.75 332.2054138183594 26120.53515625 332.2450256347656 67155.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6N PEPMASS=329.12738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Cys-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4S/c1-2-3-11(18)16-10(6-22)12(19)17-9(13(20)21)4-8-5-14-7-15-8/h5,7,9-10,22H,2-4,6H2,1H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=PRCZSVOUFLOPKP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6N SCANS=718 ADDUCT=[M+H]+ EXACTMASS=328.12053 FORMULA=C13H20N4O4S SPLASH=splash10-08fr-3911000000-49a63c5986b5f3e2507c MS2_EXPLAINED_INTENSITY=0.8706 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.56858825683594 2836.59375 53.684452056884766 3355.235595703125 56.04954528808594 12088.4599609375 56.463462829589844 2889.00390625 58.99502944946289 21210.44921875 65.86579132080078 3039.000732421875 68.04955291748047 6381.7783203125 69.044677734375 3191.217529296875 70.06515502929688 43312.25390625 71.0491943359375 28933.880859375 71.06854248046875 6816.48291015625 72.05250549316406 3055.495849609375 74.06006622314453 12086.953125 75.06338500976562 3806.692626953125 76.02156829833984 229643.125 78.50183868408203 3061.609130859375 79.46382141113281 2875.8662109375 81.04475402832031 11945.3408203125 82.05261993408203 11432.099609375 83.0604019165039 119296.2578125 84.04442596435547 23732.099609375 84.08080291748047 70962.921875 86.09646606445312 21727.85546875 88.07572937011719 9707.7880859375 89.07904815673828 3806.199951171875 93.0447769165039 82170.3125 94.00342559814453 3413.810302734375 95.06043243408203 75108.2421875 96.06373596191406 5539.41064453125 98.09648132324219 3584.3056640625 102.05503845214844 10438.5830078125 110.0662841796875 3824.78857421875 110.07132720947266 1151961.625 110.0763931274414 4074.0634765625 111.05532836914062 7968.78271484375 111.0683822631836 6659.10205078125 111.0746841430664 34687.38671875 112.07164001464844 5053.92919921875 112.07572174072266 4776.97265625 112.0778579711914 5398.09033203125 112.08694458007812 10583.5478515625 115.08665466308594 5339.34912109375 125.01692962646484 10540.4677734375 129.10235595703125 44441.2421875 130.04983520507812 4041.622314453125 130.08607482910156 3014.3779296875 132.9771728515625 3215.595947265625 133.44949340820312 2821.01318359375 135.07908630371094 2757.267333984375 135.24322509765625 2782.837890625 136.075927734375 4609.7158203125 138.06625366210938 6503.54541015625 139.08660888671875 3081.745361328125 139.84103393554688 2698.6494140625 140.1071014404297 4415.8525390625 142.2460174560547 3098.86181640625 146.06350708007812 17104.390625 147.11297607421875 9117.75 155.9095916748047 2883.15673828125 156.0768280029297 469300.4375 156.08126831054688 6860.91748046875 157.0801544189453 12315.0166015625 158.0809783935547 6027.72509765625 163.32748413085938 3172.373779296875 164.28675842285156 2829.042724609375 166.06112670898438 7953.7958984375 168.05902099609375 18842.75390625 174.05844116210938 6939.35791015625 180.11325073242188 119729.7265625 181.11669921875 4884.33447265625 181.1338653564453 3000.439453125 185.20449829101562 2768.013916015625 185.23402404785156 2863.5966796875 188.89674377441406 3108.9833984375 196.0540771484375 8880.4140625 199.14425659179688 12285.7890625 208.1082000732422 117695.625 208.11473083496094 4785.140625 209.11105346679688 4176.0537109375 210.11422729492188 5115.30126953125 210.12374877929688 5354.31298828125 213.08058166503906 10673.224609375 218.1580047607422 2601.160400390625 221.55047607421875 3245.3046875 224.04885864257812 4991.64501953125 233.1396942138672 4569.51611328125 241.07559204101562 19863.01171875 245.9808349609375 3732.707275390625 259.086181640625 45172.01953125 259.0942077636719 3435.00927734375 277.1296081542969 6073.6689453125 287.64691162109375 3316.150634765625 293.1067199707031 4081.827392578125 300.02081298828125 2950.609130859375 311.1173095703125 34517.79296875 311.1621398925781 6257.38818359375 329.12799072265625 216535.25 329.1422119140625 3272.049560546875 329.147216796875 5880.61865234375 329.1717834472656 12127.1005859375 329.2017822265625 54258.98828125 330.23834228515625 6586.03369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6O PEPMASS=346.160736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N4O6/c1-2-3-12(21)17-8(4-6-10(15)19)13(22)18-9(14(23)24)5-7-11(16)20/h8-9H,2-7H2,1H3,(H2,15,19)(H2,16,20)(H,17,21)(H,18,22)(H,23,24)/t8-,9-/m0/s1 INCHIAUX=JBIHGNUKJXQVDJ-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6Q SCANS=1141 ADDUCT=[M-H2O+H]+ EXACTMASS=344.16958 FORMULA=C14H24N4O6 SPLASH=splash10-08fr-3912000000-c893e447b7c063d08d9e MS2_EXPLAINED_INTENSITY=0.9453 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.11286544799805 2853.071533203125 51.9666633605957 2898.357421875 56.04954147338867 14936.671875 56.474456787109375 2789.838623046875 57.03358459472656 5331.8486328125 59.26365661621094 2752.552490234375 59.4483528137207 3057.593017578125 61.901771545410156 2696.488037109375 63.830169677734375 3117.189453125 64.28305053710938 2796.77587890625 65.70481872558594 2842.087158203125 68.04948425292969 4003.1484375 70.0651626586914 9278.474609375 70.24205017089844 2627.3642578125 71.0491943359375 16426.810546875 72.08081817626953 4022.33203125 74.06010437011719 61269.44921875 81.04480743408203 8456.064453125 82.0525894165039 9717.0927734375 82.67130279541016 2718.32958984375 83.06040954589844 56320.53515625 84.04446411132812 9550.3701171875 84.080810546875 10053.4619140625 86.096435546875 6286.390625 86.82345581054688 2603.293212890625 89.05975341796875 5627.73681640625 91.9552230834961 2909.782470703125 93.04478454589844 36466.67578125 95.0604248046875 97677.1640625 98.09649658203125 7819.0869140625 99.79737091064453 2992.200439453125 105.0701675415039 2858.204345703125 108.05574798583984 11014.8046875 110.07137298583984 591551.3125 110.07637786865234 3424.6962890625 110.09651184082031 6720.00341796875 111.05553436279297 6172.68994140625 111.07472229003906 4217.71240234375 121.07608032226562 4203.29638671875 122.0714111328125 6097.3447265625 126.09154510498047 17210.11328125 127.08672332763672 9016.5712890625 129.1023712158203 12162.7421875 136.0507049560547 29852.79296875 136.0871124267578 13264.6064453125 138.0660858154297 5211.0244140625 138.10264587402344 31509.15234375 144.10208129882812 4735.36181640625 148.08705139160156 12037.9306640625 150.1028594970703 3382.8076171875 153.10238647460938 5416.07666015625 154.08624267578125 6097.32763671875 156.0768585205078 170032.671875 172.0970001220703 35688.73046875 176.08200073242188 9341.6787109375 177.11328125 3099.952880859375 180.11334228515625 35185.53515625 182.09242248535156 23526.248046875 193.1083526611328 8376.2958984375 193.48423767089844 2825.20458984375 196.0718994140625 7678.6025390625 199.2576904296875 3119.15234375 204.07705688476562 9466.7119140625 208.1082000732422 55840.3125 219.00103759765625 2793.974365234375 221.1029815673828 3582.986083984375 221.1400604248047 6923.712890625 239.1138916015625 17442.66015625 263.15045166015625 20583.392578125 265.12982177734375 24079.44140625 290.8418273925781 2784.44091796875 291.1457214355469 12545.3486328125 309.1463623046875 3613.619140625 309.1559753417969 266344.5625 327.1668701171875 36759.171875 328.1981201171875 4798.1103515625 331.9275817871094 3214.88427734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6R PEPMASS=330.202148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Gln-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H27N3O5/c1-4-6-12(20)17-10(7-8-11(16)19)14(21)18-13(15(22)23)9(3)5-2/h9-10,13H,4-8H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-,13-/m0/s1 INCHIAUX=OBTWBDBHECNQFB-KWBADKCTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6R SCANS=692 ADDUCT=[M+H]+ EXACTMASS=329.19507 FORMULA=C15H27N3O5 SPLASH=splash10-003r-8901000000-45075cb5f265b9db603c MS2_EXPLAINED_INTENSITY=0.8819 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.073307037353516 34445.71484375 52.78369903564453 37018.59375 56.04957580566406 117161.9296875 56.09506607055664 44018.03515625 67.05419158935547 80198.4375 69.0699462890625 356755.03125 70.065185546875 172106.203125 70.93924713134766 34022.0703125 71.04923248291016 218787.5 71.6066665649414 36046.16015625 72.71314239501953 34361.34375 73.13877868652344 39424.16015625 74.54548645019531 34033.90234375 76.85184478759766 36755.57421875 81.88251495361328 43490.328125 81.9627685546875 41678.4921875 83.0604019165039 96023.296875 84.0444107055664 733901.625 84.07758331298828 48549.9609375 84.0807876586914 9918627.0 85.06494140625 38136.421875 86.0964584350586 3729689.25 86.33641815185547 32090.32421875 87.05552673339844 32682.72265625 88.07571411132812 200658.46875 100.19109344482422 34346.484375 101.07096099853516 98607.3046875 101.10738372802734 201491.046875 107.70623779296875 32269.5546875 110.07131958007812 89413.3359375 111.07475280761719 58054.7109375 111.09181213378906 167353.359375 112.07569885253906 116034.7890625 112.78291320800781 35035.1640625 112.96802520751953 33829.83203125 116.59798431396484 36472.80078125 129.09889221191406 68163.7890625 129.10235595703125 8318050.5 130.05001831054688 271136.90625 130.0863800048828 652961.4375 132.10203552246094 100473.421875 147.0765380859375 433886.75 147.11289978027344 1569228.25 154.12281799316406 90435.9296875 156.07693481445312 65702.1171875 156.1383819580078 643738.625 171.1128387451172 140673.78125 173.0029754638672 34099.21875 181.13360595703125 753407.0 184.13323974609375 308119.03125 189.37974548339844 40427.10546875 197.1648712158203 43967.57421875 199.10791015625 284263.875 199.14422607421875 3245317.75 217.15487670898438 370430.15625 221.25942993164062 36153.046875 221.26658630371094 35741.61328125 240.21974182128906 34814.97265625 254.92526245117188 34440.8671875 258.1527099609375 35168.7265625 260.19708251953125 120100.8515625 284.2338562011719 43712.48828125 294.21759033203125 91761.90625 300.6127014160156 33666.51953125 307.287353515625 33651.79296875 312.22821044921875 207397.53125 313.2126770019531 80980.140625 322.9447021484375 36324.03515625 330.2388916015625 2982310.5 330.25726318359375 46707.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6S PEPMASS=297.155631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-Ala (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)17-10(5-9-6-14-7-15-9)12(19)16-8(2)13(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=AQCOYYWPWUTWJX-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6S SCANS=987 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-08fr-1920000000-6b5a548a50c0f144bc6a MS2_EXPLAINED_INTENSITY=0.8693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.49237823486328 2539.031982421875 52.054901123046875 2769.874267578125 53.12748718261719 2523.876953125 53.31719207763672 2829.2451171875 56.43450927734375 3294.96435546875 57.117835998535156 2943.324951171875 57.9202880859375 3296.81494140625 59.770015716552734 3337.35546875 60.28995132446289 2722.229248046875 61.09059524536133 2996.29296875 61.218955993652344 2828.169921875 62.58344650268555 2828.100830078125 62.63450241088867 3043.9638671875 68.55758666992188 2576.204345703125 70.06517028808594 2841.89990234375 70.12562561035156 2694.775390625 71.04920196533203 10532.0595703125 72.00682830810547 2619.498046875 72.80333709716797 4051.50390625 74.04499816894531 2531.454833984375 79.86643981933594 2848.560791015625 80.02161407470703 3159.857666015625 82.8987808227539 3078.622802734375 83.06038665771484 48090.08984375 89.54524993896484 2504.01806640625 93.04478454589844 33787.4765625 95.0604019165039 37584.7734375 99.83441162109375 2955.163330078125 103.05435943603516 3119.14892578125 110.07136535644531 612390.25 110.91521453857422 2954.59423828125 111.31596374511719 2820.35791015625 114.09148406982422 5692.29296875 117.86174774169922 2642.781005859375 118.46147918701172 2460.917236328125 119.90602111816406 2819.42041015625 120.0809555053711 14804.0830078125 127.28135681152344 3026.54736328125 130.26707458496094 2426.163330078125 136.0869140625 9894.2998046875 138.50439453125 3015.39013671875 142.0862579345703 6977.00830078125 156.07347106933594 2905.27001953125 156.0768280029297 223186.125 157.59542846679688 2884.11572265625 162.1031494140625 2985.36376953125 168.64630126953125 2856.2509765625 180.1132354736328 76475.1796875 181.10836791992188 4183.81787109375 192.07699584960938 3631.2802734375 199.8263702392578 2649.805419921875 208.10816955566406 87857.296875 209.10360717773438 7672.2607421875 227.1141815185547 16396.798828125 235.15513610839844 4569.28955078125 246.54690551757812 3271.9169921875 263.4798583984375 2985.848388671875 279.14556884765625 14876.361328125 279.2322998046875 2820.14453125 297.1558532714844 81677.3984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6T PEPMASS=313.150507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-3-11(19)16-9(4-8-5-14-7-15-8)12(20)17-10(6-18)13(21)22/h5,7,9-10,18H,2-4,6H2,1H3,(H,14,15)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=KPEDIVALFDNZDZ-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6T SCANS=680 ADDUCT=[M+H]+ EXACTMASS=312.14337 FORMULA=C13H20N4O5 SPLASH=splash10-03di-2920000000-3b93fa3fbf998fe91418 MS2_EXPLAINED_INTENSITY=0.9182 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.332706451416016 6266.337890625 60.04445266723633 295113.84375 66.68724822998047 6869.90869140625 68.04956817626953 7126.66552734375 69.0447769165039 7072.29443359375 69.28903198242188 5949.8955078125 70.06517028808594 43190.2421875 71.04920196533203 69535.71875 77.3863754272461 6304.96484375 81.04480743408203 24303.751953125 81.65998077392578 6020.17236328125 82.05261993408203 13115.083984375 83.06041717529297 233776.28125 84.04437255859375 20378.419921875 84.0808334350586 24177.236328125 86.09642791748047 20531.24609375 88.07581329345703 13111.630859375 91.05428314208984 7812.10791015625 93.04476928710938 165664.671875 93.04656982421875 13568.2490234375 95.06043243408203 206971.03125 98.63491821289062 6116.53173828125 99.05522155761719 16717.81640625 99.65715026855469 5987.39453125 107.06037902832031 9005.6162109375 108.05577087402344 15777.341796875 110.07132720947266 2731726.0 111.05537414550781 17663.708984375 111.51010131835938 6692.91064453125 112.07577514648438 8046.833984375 112.08705139160156 8553.88671875 112.49234008789062 6459.41015625 118.6490707397461 6794.13330078125 122.0713119506836 22353.751953125 124.08700561523438 18448.0546875 127.08658599853516 10217.7822265625 130.08641052246094 22969.48828125 134.07139587402344 20597.798828125 135.13809204101562 6673.58544921875 136.07594299316406 10011.134765625 136.08700561523438 14429.212890625 138.06629943847656 19435.865234375 139.05029296875 7159.5625 140.0707244873047 17314.2109375 140.1072235107422 8468.5908203125 151.09751892089844 7223.93017578125 152.08193969726562 29198.400390625 156.07684326171875 1194808.5 158.08128356933594 29458.716796875 162.06617736816406 9140.9423828125 163.09796142578125 18303.01953125 167.0928192138672 18148.53125 179.0927276611328 52616.62890625 180.1132354736328 311156.8125 191.7021942138672 7139.2578125 192.88340759277344 8162.70751953125 195.08792114257812 11457.029296875 195.12100219726562 6796.494140625 197.10354614257812 11715.6708984375 198.0764617919922 10002.3466796875 207.0879364013672 20000.408203125 208.07164001464844 17873.57421875 208.10171508789062 9752.615234375 208.10818481445312 370511.375 221.13987731933594 16064.455078125 225.09840393066406 152965.21875 225.42303466796875 6770.54833984375 226.11886596679688 17784.146484375 236.88446044921875 6724.640625 243.1088409423828 93838.1015625 249.13461303710938 8363.357421875 265.1300354003906 50566.2421875 277.1297912597656 55808.91015625 295.1402587890625 283605.84375 313.15081787109375 486833.5 313.2119140625 8220.3857421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6U PEPMASS=314.207306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H27N3O4/c1-2-6-13(19)17-11(7-3-4-9-16)14(20)18-10-5-8-12(18)15(21)22/h11-12H,2-10,16H2,1H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=GCUCOPLXSIZGOI-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6U SCANS=665 ADDUCT=[M+H]+ EXACTMASS=313.20016 FORMULA=C15H27N3O4 SPLASH=splash10-00di-9702000000-88a2b18c4673cc54b420 MS2_EXPLAINED_INTENSITY=0.7949 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.35861587524414 4264.69140625 56.04957962036133 9136.642578125 57.062416076660156 4543.9892578125 60.044490814208984 35077.671875 61.04777526855469 9455.482421875 61.68104934692383 4132.046875 66.85546875 3972.91748046875 67.48631286621094 4454.62890625 68.04951477050781 6755.7841796875 70.02880096435547 27095.49609375 70.06133270263672 4645.4755859375 70.06190490722656 5179.62548828125 70.06513214111328 2722359.25 70.0677261352539 19350.189453125 70.06848907470703 5334.70458984375 70.08008575439453 4163.80712890625 71.04920959472656 117783.6015625 71.06851959228516 5942.88818359375 72.04444885253906 5116.84814453125 72.72187042236328 4460.46484375 77.35102844238281 3683.123779296875 80.0494384765625 4706.2802734375 83.06043243408203 29692.8203125 84.04443359375 63694.10546875 84.06380462646484 15067.3642578125 84.0808334350586 236111.5 84.08248138427734 8559.4326171875 85.02827453613281 5649.00830078125 87.05535888671875 23521.31640625 88.03926849365234 16047.0986328125 88.07568359375 5907.361328125 88.10691833496094 3894.24169921875 93.0447006225586 18354.935546875 94.04808044433594 6977.908203125 94.94641876220703 4238.6787109375 95.06056213378906 20932.60546875 95.9105224609375 4426.64013671875 96.06383514404297 5983.68212890625 98.09649658203125 9609.119140625 101.0710220336914 11767.4716796875 101.10746002197266 31434.685546875 103.18860626220703 3923.54833984375 110.07140350341797 268233.875 111.0684585571289 26176.07421875 111.07219696044922 4401.7880859375 111.07474517822266 153349.59375 115.05033111572266 4842.0576171875 116.77848052978516 3787.440673828125 118.90696716308594 3907.37841796875 119.55912780761719 4685.71923828125 125.07109832763672 9017.173828125 129.1024169921875 46610.1328125 130.0498809814453 15480.900390625 130.08633422851562 17789.078125 134.0706024169922 4371.0 136.03939819335938 20763.248046875 139.05029296875 6134.1357421875 140.0706329345703 13009.7060546875 140.1071319580078 870942.0625 141.11048889160156 5321.5576171875 147.0764617919922 10342.396484375 147.1129150390625 13335.54296875 151.7232208251953 4195.58056640625 153.06588745117188 9865.607421875 154.050048828125 7595.166015625 154.12271118164062 7700.75732421875 156.07687377929688 80609.859375 157.0738525390625 11085.322265625 157.0802764892578 66454.2265625 157.09713745117188 4457.47607421875 158.1733856201172 4314.76416015625 168.10202026367188 914103.0625 173.0921173095703 11312.9482421875 176.03604125976562 4205.43896484375 177.40391540527344 4825.7822265625 178.30023193359375 4900.31396484375 180.0901336669922 4209.9013671875 180.11312866210938 13807.0087890625 181.1165313720703 32629.08984375 185.05612182617188 6274.07275390625 185.09222412109375 24375.22265625 185.12841796875 10708.8232421875 189.4190673828125 4650.4873046875 193.75909423828125 4970.36669921875 197.02195739746094 4072.9951171875 199.07192993164062 5752.732421875 208.108154296875 10462.48828125 209.0917205810547 4818.5166015625 209.11166381835938 39474.38671875 212.84194946289062 4045.29931640625 217.15528869628906 8531.1875 223.10780334472656 18064.12109375 225.09840393066406 9722.806640625 226.08277893066406 5404.61181640625 226.10174560546875 11515.28125 226.118896484375 14655.42578125 226.15499877929688 9966.1728515625 227.06666564941406 5043.62109375 227.10267639160156 5734.5693359375 238.046875 4310.43310546875 244.0929718017578 7578.13232421875 244.1293182373047 15768.0341796875 244.1656951904297 26491.603515625 251.1029510498047 19331.705078125 259.4166564941406 4341.7353515625 268.12908935546875 5216.87744140625 269.113525390625 37715.20703125 278.1335754394531 6379.97412109375 296.1439208984375 32501.51953125 296.16046142578125 5261.0283203125 296.1973571777344 7262.60693359375 297.1084899902344 11102.625 314.135986328125 6301.9345703125 314.1551513671875 54423.11328125 314.1718444824219 48782.9375 314.18292236328125 19278.623046875 314.20770263671875 873401.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6V PEPMASS=304.186493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-2-5-11(18)15-9(6-3-4-7-14)12(19)16-10(8-17)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=OZYOGXGTUZAGMB-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6V SCANS=656 ADDUCT=[M+H]+ EXACTMASS=303.17942 FORMULA=C13H25N3O5 SPLASH=splash10-003r-8901000000-31ea8ac1c5d4a2e68751 MS2_EXPLAINED_INTENSITY=0.9081 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.56743240356445 5093.4482421875 53.65019989013672 6190.3935546875 56.049556732177734 48713.8984375 56.266571044921875 5609.02197265625 58.065147399902344 7192.03564453125 59.82261657714844 5255.3544921875 60.04445266723633 516729.0 60.04589080810547 7987.8486328125 66.2441177368164 6405.2392578125 66.31095123291016 5034.41015625 67.05427551269531 19160.685546875 69.06995391845703 31626.755859375 70.02879333496094 28834.337890625 70.06517791748047 66829.6875 71.0491714477539 131941.234375 71.06848907470703 9046.2978515625 72.08081817626953 5889.87060546875 74.02368927001953 22160.81640625 74.06008911132812 96336.859375 77.46407318115234 4976.8916015625 79.07292175292969 5883.45849609375 82.06510925292969 10118.8896484375 83.06037902832031 24698.923828125 84.04440307617188 323584.53125 84.08077239990234 2054136.5 84.08354187011719 10775.2578125 85.06482696533203 18207.23828125 87.05532836914062 166575.1875 88.03932189941406 16239.7763671875 88.07574462890625 63348.33203125 89.66607666015625 5375.18603515625 93.78837585449219 5110.2919921875 95.06034851074219 12095.3076171875 98.0964584350586 7845.7236328125 99.05523681640625 6037.0673828125 99.8798599243164 6387.1806640625 101.07098388671875 37830.1015625 101.10740661621094 47778.28515625 102.0550537109375 29762.830078125 102.09133911132812 7167.6953125 105.07006072998047 6775.318359375 106.04989624023438 12766.677734375 111.05506896972656 5802.458984375 111.09174346923828 24751.17578125 112.07576751708984 66211.3515625 112.08705139160156 7198.88037109375 115.05038452148438 9862.189453125 116.03427124023438 18575.228515625 118.07714080810547 5783.3916015625 120.06563568115234 22510.26953125 125.07105255126953 8994.8212890625 126.09153747558594 10940.52734375 128.0706787109375 17963.0390625 128.8804931640625 5730.77197265625 129.06600952148438 7737.67431640625 129.10232543945312 1556303.375 130.0499725341797 201154.6875 130.08636474609375 297306.375 133.06088256835938 83143.8125 136.03936767578125 21946.0390625 140.0706787109375 31081.89453125 140.85446166992188 5199.86328125 144.10189819335938 10169.388671875 146.11900329589844 5454.47802734375 147.07647705078125 221438.671875 147.1128692626953 319482.8125 153.06578063964844 6524.111328125 153.10220336914062 12510.91015625 154.0498809814453 7106.4501953125 154.0863037109375 13219.7353515625 154.12255859375 37352.55078125 157.0972900390625 44057.09765625 157.87098693847656 5768.34130859375 158.0811767578125 74077.640625 159.0764923095703 8442.234375 171.0763702392578 20077.630859375 171.1128692626953 21077.396484375 172.09686279296875 27780.041015625 174.5604248046875 5006.08349609375 181.13368225097656 103723.3984375 182.04501342773438 12456.470703125 185.09210205078125 59054.23828125 185.29368591308594 5571.83837890625 198.12399291992188 6529.71923828125 199.07151794433594 24701.521484375 199.1077880859375 72050.109375 199.13824462890625 12400.6337890625 199.1442413330078 376810.5625 199.14869689941406 6854.22998046875 216.09803771972656 16428.826171875 216.13453674316406 22008.201171875 217.08203125 11810.21484375 217.1548309326172 38253.8515625 234.14503479003906 40347.5234375 241.11898803710938 6603.6669921875 243.87364196777344 5521.17822265625 268.1656188964844 28625.255859375 269.1136474609375 21920.94140625 286.1304626464844 9422.2041015625 286.1397705078125 97556.40625 286.1762390136719 115102.7578125 287.1238098144531 12094.306640625 287.16033935546875 17499.79296875 304.1405029296875 19901.560546875 304.1869201660156 639416.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6W PEPMASS=342.213287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Pro-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H27N5O4/c1-2-5-12(21)20-9-4-7-11(20)13(22)19-10(14(23)24)6-3-8-18-15(16)17/h10-11H,2-9H2,1H3,(H,19,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VADSIWOXYZXOLM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6W SCANS=735 ADDUCT=[M+H]+ EXACTMASS=341.2063 FORMULA=C15H27N5O4 SPLASH=splash10-006x-9707000000-6b66953f530d01495000 MS2_EXPLAINED_INTENSITY=0.6338 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.04091262817383 6386.4580078125 57.621028900146484 7004.27880859375 60.055702209472656 35449.0078125 63.539546966552734 6355.3046875 63.70738983154297 6067.60107421875 65.19823455810547 6028.69580078125 67.35489654541016 5959.8232421875 68.04961395263672 9605.060546875 68.99750518798828 7118.33935546875 70.02891540527344 14455.28125 70.06255340576172 15350.8515625 70.06515502929688 2379779.5 70.06851959228516 5437.9052734375 70.49436950683594 6888.70361328125 71.04922485351562 48171.6328125 72.0808334350586 30705.755859375 78.45777893066406 6452.20458984375 83.0604476928711 21643.087890625 87.0552978515625 15118.271484375 88.03932189941406 56988.45703125 89.04270935058594 13256.861328125 92.41926574707031 7428.09716796875 93.04475402832031 24930.10546875 95.06040954589844 32129.40625 96.06377410888672 9804.58984375 97.07618713378906 7769.96240234375 103.63056182861328 6751.1201171875 106.0949935913086 6385.8349609375 108.25220489501953 7363.37548828125 110.07137298583984 349545.625 111.06839752197266 35906.3359375 111.07473754882812 193193.90625 112.08705139160156 58973.5703125 114.10264587402344 41028.04296875 115.08670043945312 26285.771484375 116.07064819335938 43013.06640625 122.99118041992188 7479.66845703125 130.0975799560547 23605.16796875 135.150146484375 6817.515625 140.08200073242188 29312.361328125 140.1071014404297 450217.5 140.11074829101562 11599.9794921875 156.07688903808594 111028.328125 157.0802764892578 60319.50390625 158.0924530029297 87826.6640625 167.11810302734375 19402.84375 168.10202026367188 209605.890625 171.78271484375 6388.8095703125 175.1190643310547 291472.46875 180.1132354736328 23432.01171875 181.1165771484375 48540.85546875 184.06895446777344 6160.4970703125 184.38031005859375 6592.1015625 185.10345458984375 7713.4580078125 191.06436157226562 9336.220703125 208.108154296875 24570.591796875 209.105712890625 11028.9287109375 209.11146545410156 46252.953125 210.11456298828125 8484.8505859375 212.1393280029297 9441.9375 216.18792724609375 6758.8974609375 253.0922393798828 7640.736328125 255.1453857421875 25737.1171875 296.23126220703125 7054.00244140625 319.0494689941406 7152.46142578125 320.4782409667969 6563.56201171875 324.13897705078125 26833.193359375 324.2032775878906 22059.947265625 325.1866760253906 36211.51953125 342.14947509765625 57016.55078125 342.17828369140625 50028.50390625 342.1840515136719 12126.150390625 342.2137451171875 2131160.5 342.2724609375 6608.25146484375 362.9790954589844 6536.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6X PEPMASS=431.24006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Trp-Arg (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H30N6O4/c1-2-6-18(28)26-17(11-13-12-25-15-8-4-3-7-14(13)15)19(29)27-16(20(30)31)9-5-10-24-21(22)23/h3-4,7-8,12,16-17,25H,2,5-6,9-11H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H4,22,23,24)/t16-,17-/m0/s1 INCHIAUX=PXHMXQKFDVNXIY-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6X SCANS=701 ADDUCT=[M+H]+ EXACTMASS=430.23285 FORMULA=C21H30N6O4 SPLASH=splash10-001i-4920500000-15b532404ea0bb93eeb7 MS2_EXPLAINED_INTENSITY=0.7033 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.21628189086914 3133.540771484375 55.054359436035156 3199.7529296875 56.38681411743164 3161.920166015625 57.618595123291016 3181.159912109375 58.00647735595703 2943.235595703125 58.01116943359375 2961.666748046875 60.05567169189453 50005.21875 60.135475158691406 2855.246826171875 65.0771713256836 3240.8037109375 68.04952239990234 9072.248046875 69.06991577148438 5017.32080078125 69.50472259521484 3196.471435546875 70.06515502929688 410565.34375 70.06687927246094 3994.69677734375 70.19700622558594 2961.49462890625 71.00615692138672 3647.90234375 71.04917907714844 44086.9765625 71.60481262207031 2798.9150390625 72.080810546875 42542.59375 73.18057250976562 3140.701171875 84.04443359375 4667.0009765625 84.08079528808594 15158.203125 85.0760269165039 4051.93212890625 86.09648132324219 10307.244140625 87.05535125732422 7123.38427734375 88.0757064819336 54796.37890625 95.03636169433594 3271.86669921875 95.06041717529297 48980.91015625 97.03973388671875 3683.03662109375 97.07610321044922 26695.119140625 98.06010437011719 11618.6083984375 98.78963470458984 3148.78173828125 99.04413604736328 5224.59326171875 100.0506362915039 3519.0498046875 102.12773895263672 7133.15087890625 107.04911804199219 4875.11474609375 109.79019165039062 3286.2314453125 110.0714111328125 5669.30029296875 111.55623626708984 3936.91357421875 112.0870132446289 104713.6640625 113.07103729248047 18641.646484375 114.10267639160156 39249.359375 115.05441284179688 6259.68896484375 115.08668518066406 65513.90234375 116.0707015991211 55464.0859375 117.05732727050781 7482.25390625 118.06523895263672 19654.04296875 118.75812530517578 2829.240234375 128.0706787109375 8046.994140625 128.4346923828125 2888.615478515625 129.10238647460938 10005.716796875 130.06524658203125 87357.3125 130.09754943847656 37067.31640625 132.08087158203125 122217.7109375 133.0972442626953 4423.8740234375 140.08192443847656 8085.40283203125 140.10678100585938 3338.940673828125 142.06517028808594 28108.072265625 144.0809326171875 13648.7255859375 146.06007385253906 55887.75390625 147.2174530029297 3141.40234375 154.45892333984375 3124.90234375 157.1084747314453 6994.5830078125 158.09243774414062 75862.2578125 159.09173583984375 463080.90625 160.07577514648438 20658.90234375 167.1178741455078 3579.326416015625 169.0760040283203 9541.6123046875 170.06008911132812 39129.18359375 173.66873168945312 3265.513427734375 175.11900329589844 150665.84375 182.1288299560547 5197.45556640625 185.1284637451172 16374.2275390625 186.11245727539062 24489.13671875 187.08663940429688 28925.015625 188.0706787109375 76069.140625 198.08729553222656 5137.67919921875 202.34434509277344 3028.69287109375 205.09730529785156 26631.908203125 210.123779296875 7937.99365234375 211.12318420410156 8228.6826171875 212.10693359375 3367.760498046875 226.5430908203125 3342.22900390625 227.15029907226562 48365.109375 228.13438415527344 12256.2138671875 229.1335906982422 47208.67578125 239.1183624267578 3211.65234375 245.15280151367188 5507.58642578125 245.15512084960938 3104.6220703125 245.16087341308594 157943.53125 245.16908264160156 3942.685546875 257.1286315917969 51539.921875 285.4398193359375 3462.86083984375 299.1502380371094 7514.80419921875 344.172119140625 5181.1669921875 349.76776123046875 3702.1611328125 354.5964660644531 3435.5322265625 369.2395935058594 4727.77783203125 371.20831298828125 3370.419189453125 372.1914367675781 5396.6669921875 413.22967529296875 8252.802734375 414.21380615234375 7298.8466796875 423.4868469238281 3497.418701171875 430.00238037109375 3658.296630859375 431.20172119140625 7386.7265625 431.24017333984375 1072149.125 432.2447204589844 4557.72119140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6Y PEPMASS=330.201935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C15H27N3O5/c1-3-4-5-6-7-8-13(20)17-10(2)14(21)18-11(15(22)23)9-12(16)19/h10-11H,3-9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BEIGHRMEDNVGSK-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX6Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX6Y SCANS=673 ADDUCT=[M+H]+ EXACTMASS=329.19507 FORMULA=C15H27N3O5 SPLASH=splash10-003r-9812000000-916f85783437c28a4192 MS2_EXPLAINED_INTENSITY=0.8814 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.59018325805664 16907.041015625 55.054290771484375 35992.2421875 55.226593017578125 17449.9765625 56.04952621459961 150995.28125 56.80366516113281 17348.23828125 56.94661331176758 19373.765625 57.068546295166016 18933.86328125 57.06993865966797 1410558.625 57.07106018066406 37493.90234375 63.47488021850586 17155.78515625 67.04039001464844 17220.986328125 67.05426788330078 216280.984375 68.23477935791016 19431.2265625 69.06990814208984 108323.7734375 70.02876281738281 50398.8984375 70.06513977050781 102729.140625 71.0490951538086 36358.93359375 75.05531311035156 28020.26171875 75.42225646972656 16209.7490234375 76.039306640625 53894.78125 78.61477661132812 19228.958984375 83.06038665771484 293377.46875 84.04438781738281 900950.5625 84.08074188232422 9033695.0 84.08396911621094 58451.0546875 85.02837371826172 27448.71484375 85.06477355957031 46997.859375 86.09644317626953 243948.421875 87.05530548095703 341474.28125 88.07567596435547 50102.88671875 88.70391845703125 16792.806640625 92.85310363769531 17025.05859375 94.06517028808594 25896.041015625 96.04438781738281 33077.86328125 97.30011749267578 18545.478515625 99.0553970336914 20774.296875 101.07099151611328 146790.984375 101.10736083984375 218551.375 102.05500793457031 39677.46875 107.1801986694336 19917.734375 109.10124969482422 96950.5703125 111.091796875 119425.046875 112.07575225830078 183378.65625 113.071044921875 42015.96875 113.72491455078125 18813.943359375 118.2117919921875 16086.458984375 124.03941345214844 43905.59765625 124.0756607055664 20572.16796875 126.12776184082031 67360.25 127.1118392944336 305620.28125 129.06593322753906 44932.265625 129.102294921875 7732878.0 129.10752868652344 27646.7890625 129.10830688476562 27269.7578125 129.1395263671875 18208.65625 130.04994201660156 438483.96875 130.08633422851562 593474.4375 133.06085205078125 65392.91796875 139.08668518066406 23809.21484375 141.0660400390625 28519.216796875 141.10231018066406 72254.0703125 144.1383514404297 468357.4375 147.07647705078125 381401.5625 147.1128692626953 607856.0625 156.13853454589844 87388.40625 169.09706115722656 39714.859375 170.0447998046875 72049.59375 172.38211059570312 17653.142578125 184.13328552246094 165610.359375 186.08750915527344 41367.81640625 186.12355041503906 59293.68359375 187.0714569091797 109027.25 187.10769653320312 114056.5703125 194.66439819335938 18749.958984375 198.14877319335938 20921.962890625 199.1441192626953 61377.73046875 204.0977325439453 21979.28125 204.13433837890625 305356.3125 210.14894104003906 22853.671875 210.18544006347656 194645.25 213.16024780273438 26585.53515625 217.12933349609375 26678.412109375 227.1754150390625 51288.68359375 237.1962432861328 365305.78125 241.1548614501953 109914.96875 254.79412841796875 16335.2646484375 255.17037963867188 195347.40625 255.20681762695312 1304827.5 267.17059326171875 102184.3828125 273.217529296875 58393.05078125 312.22845458984375 131294.890625 313.21240234375 76913.8359375 321.3304138183594 16293.6015625 330.2127990722656 76325.0625 330.23883056640625 2962373.0 356.33734130859375 19409.65625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX6Z PEPMASS=416.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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35128.98828125 398.26007080078125 28507.419921875 399.2430419921875 80000.3828125 415.2648620605469 19092.71484375 416.2505187988281 4108419.0 416.2697448730469 1106685.375 416.3116149902344 208539.96875 417.6820373535156 20108.236328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX70 PEPMASS=404.231955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H33N5O4S/c1-2-3-4-5-6-9-14(23)21-12(8-7-10-20-17(18)19)15(24)22-13(11-27)16(25)26/h12-13,27H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=JLRORQQABKHUEE-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX70 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX70 SCANS=712 ADDUCT=[M+H]+ EXACTMASS=403.22533 FORMULA=C17H33N5O4S SPLASH=splash10-003r-9620200000-8f467935b68bccc2cb9e MS2_EXPLAINED_INTENSITY=0.8625 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.02914047241211 21636.92578125 55.0543327331543 29103.71484375 56.049530029296875 212647.34375 57.069923400878906 657550.3125 58.995059967041016 24403.654296875 60.012386322021484 19676.80859375 60.0556640625 126762.78125 61.01068115234375 81789.8671875 67.05424499511719 114554.3203125 68.04949188232422 17664.1796875 69.06991577148438 50570.38671875 70.06513977050781 1372384.875 71.04916381835938 113931.1875 71.06854248046875 45014.109375 72.08077239990234 110376.1875 72.77710723876953 16861.525390625 74.0600357055664 72607.4375 74.90316009521484 13444.7919921875 75.06331634521484 15988.255859375 76.02156066894531 442577.625 77.29122924804688 16088.388671875 82.06504821777344 21409.306640625 83.06037902832031 745759.9375 84.04438781738281 1530174.0 84.04776000976562 16100.18359375 84.08076477050781 3852577.0 84.08401489257812 16833.111328125 85.02838134765625 22893.873046875 85.04777526855469 47712.0703125 85.06495666503906 17841.419921875 85.07606506347656 22090.193359375 85.07771301269531 21434.072265625 85.08409881591797 125377.6015625 86.00595092773438 21412.671875 88.07569122314453 104461.8671875 95.01274108886719 17017.29296875 95.06036376953125 166416.078125 97.07599639892578 74337.890625 99.83040618896484 15960.736328125 101.07097625732422 181406.359375 101.10746002197266 71450.3125 102.05496978759766 122372.1640625 102.09142303466797 30534.267578125 102.5274658203125 15679.2548828125 103.0584716796875 25937.490234375 104.05288696289062 120639.0390625 109.10118103027344 68951.5625 111.09172058105469 51310.73046875 112.07576751708984 53395.11328125 112.08699035644531 396340.3125 113.07102966308594 46821.3515625 114.10257720947266 95512.21875 115.08663940429688 186889.34375 116.07066345214844 164762.75 126.12774658203125 35409.00390625 127.09777069091797 14282.8779296875 127.11194610595703 89027.5390625 129.06594848632812 64966.89453125 129.10231018066406 3237529.75 130.04995727539062 248003.0625 130.08631896972656 32322.123046875 130.0976104736328 59649.27734375 130.10568237304688 77320.5078125 133.01368713378906 16145.2587890625 133.0318603515625 109624.765625 140.08192443847656 31693.4765625 144.13833618164062 1160756.25 144.14208984375 35132.921875 145.14146423339844 26509.478515625 146.0382537841797 27068.841796875 147.11265563964844 26079.6328125 147.8158416748047 15108.87890625 150.05836486816406 231868.75 151.06166076660156 35421.88671875 158.09239196777344 285082.25 167.0814971923828 64366.01171875 175.1189727783203 270615.84375 198.14915466308594 18806.3203125 199.1522674560547 42166.1171875 202.05360412597656 18558.974609375 202.12594604492188 38778.71484375 204.79476928710938 16058.560546875 210.14927673339844 33586.3125 210.18496704101562 24017.048828125 213.08724975585938 46074.99609375 227.17547607421875 208275.109375 237.196044921875 177827.765625 238.1915283203125 29465.341796875 241.19126892089844 20725.71875 242.1750030517578 33551.37109375 247.9019317626953 18351.1953125 255.17041015625 715626.75 255.20681762695312 700586.625 256.2105407714844 20883.005859375 257.2137451171875 25288.3125 258.5522155761719 15198.03515625 260.1064453125 30132.4296875 261.0904235839844 81342.40625 261.1014099121094 31043.8671875 266.18634033203125 82991.4609375 268.75372314453125 15149.203125 273.2177429199219 52204.6328125 278.1287536621094 21688.50390625 278.15325927734375 39900.1953125 283.21295166015625 107509.7421875 284.1970520019531 37467.38671875 301.2233581542969 182228.859375 345.1847839355469 20305.02734375 352.2340087890625 21074.64453125 370.2456970214844 28616.962890625 386.2222595214844 45353.0078125 386.2471923828125 36379.58984375 387.20709228515625 27283.236328125 404.23260498046875 2243958.5 404.25885009765625 190138.578125 404.27716064453125 190205.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX71 PEPMASS=388.207153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H29N3O7/c1-2-3-4-5-6-7-14(22)19-12(10-13(18)21)16(25)20-11(17(26)27)8-9-15(23)24/h11-12H,2-10H2,1H3,(H2,18,21)(H,19,22)(H,20,25)(H,23,24)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ZAFDEKBASPGSRU-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX71 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX71 SCANS=696 ADDUCT=[M+H]+ EXACTMASS=387.20055 FORMULA=C17H29N3O7 SPLASH=splash10-0040-9723000000-cedf56d5fd7bed2ee378 MS2_EXPLAINED_INTENSITY=0.7973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.491676330566406 25870.626953125 51.89875793457031 26326.974609375 55.0543098449707 40908.12890625 55.1142463684082 29785.076171875 56.04954147338867 151582.484375 57.06993865966797 1108222.375 58.07327651977539 35875.02734375 59.75479507446289 26544.783203125 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325.1758117675781 127050.3671875 328.4020080566406 26629.625 370.2335205078125 50931.6875 370.245361328125 220819.046875 388.2217712402344 45883.74609375 388.24371337890625 577894.75 388.25592041015625 4249130.5 388.3076171875 53265.55859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX72 PEPMASS=388.243866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Asp-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H33N3O6/c1-2-3-4-5-6-10-15(22)20-14(12-16(23)24)17(25)21-13(18(26)27)9-7-8-11-19/h13-14H,2-12,19H2,1H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t13-,14-/m0/s1 INCHIAUX=AABHHAHFXDZWKP-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX72 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX72 SCANS=701 ADDUCT=[M+H]+ EXACTMASS=387.23694 FORMULA=C18H33N3O6 SPLASH=splash10-003i-9824000000-3d9fe9d700d1c5f176c9 MS2_EXPLAINED_INTENSITY=0.7719 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.02912902832031 34237.53125 55.18048095703125 33126.984375 56.04954528808594 57651.7734375 57.069923400878906 1038007.0625 58.07332229614258 47128.4296875 58.30128479003906 31541.3203125 60.044437408447266 749262.1875 60.05567932128906 293745.15625 67.05430603027344 134551.265625 68.04956817626953 42742.09375 69.06990814208984 50994.0234375 70.02877044677734 182837.578125 70.06514739990234 1740574.25 71.04917907714844 162316.421875 72.080810546875 127872.8671875 74.023681640625 70869.4765625 82.06513977050781 38249.5390625 83.06039428710938 142798.15625 84.04440307617188 772981.1875 84.08078002929688 5078362.5 85.08415222167969 333340.3125 85.59284973144531 31121.998046875 86.09649658203125 86672.328125 87.05360412597656 46074.9921875 87.05529022216797 882124.5 88.03931427001953 843840.0 88.0586166381836 43027.015625 88.07569885253906 103021.609375 95.06041717529297 176270.25 97.0760269165039 84749.34375 101.07099914550781 89428.2109375 101.10739135742188 83078.1640625 102.0550537109375 151177.875 104.16162109375 37428.65625 109.1013412475586 102424.5546875 111.06922149658203 29537.69921875 111.09169006347656 62314.6796875 112.07579040527344 90474.1328125 112.08695983886719 593156.9375 113.0710678100586 119414.2890625 114.10032653808594 30749.8828125 114.1026382446289 148572.265625 115.0866928100586 335368.34375 116.0344467163086 44474.66015625 116.07073974609375 376828.40625 117.81580352783203 28476.857421875 126.12787628173828 61220.35546875 127.11184692382812 251943.953125 129.1023406982422 4719837.0 130.0499725341797 463823.375 130.0612335205078 71708.8125 130.08636474609375 380727.875 130.0972442626953 164189.953125 130.1056671142578 394689.28125 131.0895538330078 40177.59765625 133.06088256835938 193897.953125 134.0450439453125 42182.8671875 136.03929138183594 137181.875 136.0867156982422 31094.724609375 138.749755859375 31763.279296875 139.08657836914062 40391.515625 144.1383514404297 442442.09375 145.14161682128906 39759.7890625 147.0764923095703 621749.3125 147.1128692626953 851899.1875 148.06048583984375 123445.6171875 148.07986450195312 45106.3671875 148.1162567138672 88606.1796875 157.10855102539062 46097.890625 158.09242248535156 538235.25 159.86151123046875 30150.322265625 164.814697265625 32521.654296875 166.26547241210938 32756.748046875 168.4002685546875 31748.828125 175.11903381347656 572569.0625 179.8563690185547 31065.625 185.05584716796875 52676.52734375 185.09164428710938 50541.84765625 196.1333465576172 61265.26953125 198.97006225585938 29817.994140625 202.28807067871094 29780.8515625 209.09193420410156 38179.88671875 210.08746337890625 51062.57421875 210.18527221679688 65853.6640625 210.2521209716797 36821.24609375 213.159912109375 75397.5 214.1438751220703 70158.3125 223.18045043945312 32460.71484375 224.7345428466797 34302.37109375 226.11886596679688 66918.5625 227.11407470703125 52085.20703125 227.1219940185547 36342.3359375 227.1754150390625 78831.8671875 237.19607543945312 257504.140625 238.19174194335938 47070.46875 241.15489196777344 340432.9375 241.1910400390625 57546.921875 242.1387481689453 75237.71875 242.15829467773438 37313.34375 245.12472534179688 88404.0546875 255.17019653320312 214315.546875 255.2068328857422 1035398.8125 256.1544494628906 71932.484375 256.1744384765625 53413.83203125 256.21038818359375 198290.359375 257.21240234375 30709.0859375 262.13983154296875 174313.09375 266.1861267089844 158541.8125 274.2211608886719 55603.0859375 283.21295166015625 223192.953125 284.197021484375 51169.43359375 301.2235412597656 415233.3125 325.17578125 148270.671875 340.2347717285156 67744.9921875 352.22332763671875 42808.96875 353.2172546386719 55918.8828125 370.233154296875 78738.96875 370.24542236328125 213981.796875 388.2436828613281 724614.375 388.2559509277344 5557103.0 388.30780029296875 50663.1640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX73 PEPMASS=385.190094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Cys-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)20-11-14(23)21-12(15(24)25)8-7-10-19-16(17)18/h12H,2-11H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=YFFTTZUYRDKJFW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7A SCANS=856 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-003r-9512000000-024970d43f8438f997df MS2_EXPLAINED_INTENSITY=0.8251 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.021949768066406 5537.9697265625 52.20808029174805 6084.95166015625 55.05430603027344 13694.4267578125 56.049530029296875 64381.09765625 56.42070007324219 7025.51806640625 57.05280685424805 6849.3037109375 57.069915771484375 233971.59375 58.06520462036133 17593.115234375 58.073280334472656 14630.5 59.4977912902832 6144.6650390625 60.04442596435547 259104.140625 61.010650634765625 13400.228515625 66.90119171142578 5876.08349609375 67.05428314208984 33953.4375 69.06990814208984 30626.587890625 70.02872467041016 7709.259765625 70.06515502929688 44704.046875 70.07317352294922 6693.1962890625 71.06842041015625 11142.310546875 72.06918334960938 6240.6513671875 72.080810546875 48246.3359375 74.06005859375 209532.734375 75.04405975341797 5702.29736328125 75.0633773803711 33127.546875 78.78739166259766 5929.0830078125 83.06037902832031 14154.25 84.04293060302734 8441.3857421875 84.04438781738281 97257.125 84.08076477050781 1611985.125 84.94435119628906 6201.482421875 85.06485748291016 6979.7099609375 86.09474182128906 9238.5966796875 86.09642791748047 320447.71875 87.05532836914062 42480.96875 87.09976196289062 75551.640625 88.03938293457031 14355.0068359375 89.74871826171875 6159.06005859375 91.6492691040039 5592.033203125 94.06497955322266 6492.630859375 101.07095336914062 9312.4609375 101.10735321044922 37508.375 102.054931640625 24291.294921875 102.0914535522461 7085.3056640625 109.10118103027344 24836.390625 111.09162902832031 20041.40234375 112.07574462890625 37080.31640625 112.08694458007812 14921.08984375 120.06555938720703 12653.5029296875 122.05966186523438 7782.18212890625 126.12774658203125 11046.5947265625 127.08680725097656 9436.1357421875 127.11186218261719 46902.46875 128.07061767578125 6342.900390625 129.10231018066406 1022684.75 129.902099609375 6961.02978515625 130.04995727539062 55958.828125 130.08633422851562 159947.84375 131.69741821289062 6721.654296875 132.1020050048828 63194.8515625 133.06080627441406 26549.466796875 133.68096923828125 5989.1845703125 144.1382293701172 16900.904296875 147.07638549804688 54868.0234375 147.1128692626953 161336.15625 153.1022491455078 6336.8583984375 161.62677001953125 7124.357421875 168.13819885253906 12399.9091796875 182.15362548828125 13286.32421875 183.15711975097656 8633.2822265625 184.1332244873047 15116.859375 186.1490020751953 11770.29296875 195.08189392089844 6605.1904296875 196.1332244873047 7578.6240234375 198.14892578125 9674.9775390625 199.1078338623047 22046.794921875 200.1644287109375 16012.083984375 201.16769409179688 28212.921875 208.06141662597656 5940.2890625 210.18515014648438 23127.115234375 212.20095825195312 23283.53515625 212.478759765625 5797.5302734375 213.1597900390625 10767.7841796875 213.2040557861328 30632.166015625 214.1436767578125 34232.41796875 216.09812927246094 13479.5224609375 216.13438415527344 22442.720703125 217.0818634033203 7815.8720703125 220.60565185546875 5908.14794921875 226.179931640625 9734.73046875 228.1593475341797 28275.62890625 229.16287231445312 29618.669921875 234.14483642578125 35492.65234375 237.19631958007812 46847.26171875 240.1959991455078 39770.4453125 240.40866088867188 6441.341796875 241.15541076660156 6035.8427734375 241.1993408203125 14749.1650390625 255.17007446289062 11346.830078125 255.20681762695312 247105.84375 261.5503845214844 6076.19970703125 273.21710205078125 21162.796875 324.2275695800781 37308.1875 325.1759338378906 9273.916015625 337.0074462890625 7133.40234375 340.7378845214844 6000.71435546875 342.2021179199219 34319.3515625 342.2382507324219 136191.21875 360.1888732910156 10869.212890625 360.20330810546875 110121.4296875 360.2493591308594 449393.53125 360.27032470703125 9608.7001953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7B PEPMASS=369.212758 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-13(8-12-9-18-11-19-12)16(24)21-14(10-22)17(25)26/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PEZNXQIGIBLDLV-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7B SCANS=720 ADDUCT=[M+H]+ EXACTMASS=368.20597 FORMULA=C17H28N4O5 SPLASH=splash10-03di-2911000000-0ef16b7b2b0da48f3110 MS2_EXPLAINED_INTENSITY=0.9018 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.56863784790039 17429.966796875 54.71681213378906 18730.34765625 57.0699348449707 335214.875 60.04444122314453 652565.875 60.83018112182617 20769.275390625 64.7620620727539 17765.052734375 67.05429077148438 43525.25 69.4980697631836 18740.115234375 70.065185546875 119185.7734375 78.45885467529297 19632.51171875 78.60861206054688 22491.49609375 79.05992889404297 19224.248046875 81.04476928710938 52217.87109375 82.0525131225586 73751.921875 83.06037902832031 431586.5625 83.06195831298828 25971.427734375 84.08089447021484 27873.490234375 85.71913146972656 22277.0859375 89.29203033447266 21985.607421875 93.04474639892578 313129.46875 95.06040954589844 504105.15625 99.05525207519531 31472.822265625 101.65725708007812 19624.90234375 103.75910186767578 26042.724609375 108.05577087402344 58482.91796875 110.06683349609375 20563.521484375 110.07131958007812 6576523.5 110.0763168334961 27789.2421875 110.37014770507812 20481.361328125 111.05542755126953 53385.6015625 112.08704376220703 37641.01953125 122.07135772705078 88928.6640625 124.08688354492188 31284.05078125 127.11174774169922 49296.25390625 134.0714569091797 69489.203125 136.08692932128906 37781.98046875 138.06631469726562 42567.67578125 146.07122802734375 32203.841796875 147.84059143066406 18580.859375 152.08177185058594 100166.84375 156.07679748535156 2974160.5 163.0979766845703 65582.234375 166.06103515625 37566.15625 167.0927734375 47222.31640625 168.13839721679688 20407.609375 179.09274291992188 131096.0625 183.14938354492188 38130.38671875 196.0718536376953 28021.431640625 197.10336303710938 43138.1171875 207.0877685546875 82261.328125 208.0717010498047 64988.41796875 214.1439208984375 41609.9609375 225.0983428955078 361409.96875 230.69308471679688 18564.783203125 235.401123046875 19063.8046875 236.17578125 610272.0 236.18319702148438 37897.06640625 243.1088104248047 248200.359375 264.1708679199219 678716.9375 269.1324462890625 19999.97265625 277.2023010253906 40764.5546875 282.1806640625 33355.171875 305.19866943359375 23461.484375 321.19219970703125 73461.0078125 333.1925354003906 156517.296875 351.1907653808594 16882.08984375 351.2027282714844 619304.125 369.2132873535156 1217466.0 369.2287292480469 30851.314453125 370.2702331542969 42736.078125 373.3912658691406 20569.1171875 383.8672180175781 21789.333984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7C PEPMASS=370.269501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N3O4/c1-2-3-4-5-6-12-17(23)21-15(10-7-8-13-20)18(24)22-14-9-11-16(22)19(25)26/h15-16H,2-14,20H2,1H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=JBMZQANHRSXQJI-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7C SCANS=710 ADDUCT=[M+H]+ EXACTMASS=369.26276 FORMULA=C19H35N3O4 SPLASH=splash10-00di-9524000000-69a6d482f846e7cb50b7 MS2_EXPLAINED_INTENSITY=0.7287 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.09941101074219 9793.9111328125 56.04956817626953 11851.1650390625 57.06993103027344 345141.59375 57.71687698364258 11698.3486328125 58.073341369628906 21787.373046875 58.51393508911133 9785.7880859375 60.0444450378418 119261.2421875 61.04779815673828 23964.93359375 61.37862014770508 10892.6416015625 63.69759750366211 10714.4140625 67.05426025390625 40859.2265625 67.64392852783203 9763.3369140625 70.02879333496094 32534.748046875 70.06253051757812 17395.498046875 70.06272888183594 20934.94921875 70.06512451171875 5491613.0 70.06790161132812 11321.3759765625 75.84970092773438 9705.5634765625 81.04475402832031 11652.4814453125 83.0604019165039 87457.5859375 84.04438018798828 52286.51953125 84.06367492675781 26035.0234375 84.0807876586914 577984.25 84.0824203491211 22852.5234375 84.08317565917969 13325.412109375 84.44049072265625 10311.9912109375 85.87116241455078 9148.4521484375 87.05526733398438 20730.80859375 88.01156616210938 10693.71484375 88.03931427001953 12137.140625 90.67183685302734 10048.3076171875 93.04468536376953 33513.15234375 94.04813385009766 22796.76953125 95.06034851074219 62388.7734375 95.93363952636719 10117.580078125 96.06376647949219 15394.427734375 96.84878540039062 11044.36328125 98.09642791748047 29130.587890625 101.07097625732422 20605.443359375 101.10735321044922 85449.171875 108.94904327392578 9144.7607421875 109.10120391845703 22394.23046875 110.07134246826172 1040339.3125 110.07331848144531 7393.30712890625 111.06838989257812 67366.921875 111.07470703125 380921.03125 115.17863464355469 11494.8115234375 122.0712890625 15839.4921875 124.08717346191406 13652.4150390625 125.39311981201172 10357.0205078125 127.11184692382812 98620.9609375 129.10232543945312 132118.0 130.04994201660156 33066.17578125 130.08639526367188 62994.9765625 136.03929138183594 18428.22265625 144.1384735107422 17468.3046875 147.1129608154297 65345.0625 152.0821075439453 16292.974609375 153.06602478027344 14500.5458984375 156.0726318359375 16576.232421875 156.0768280029297 404629.9375 157.07369995117188 26873.646484375 157.08013916015625 214258.171875 163.09817504882812 12697.185546875 164.10125732421875 13885.1630859375 179.0926971435547 24280.6484375 180.0962677001953 20153.283203125 189.4698486328125 11689.77734375 196.16969299316406 1205099.625 210.18551635742188 14632.03515625 214.14370727539062 12731.3251953125 224.16461181640625 1213353.5 225.0981903076172 29696.529296875 226.08250427246094 13838.271484375 226.1016387939453 34322.45703125 226.11854553222656 14488.697265625 226.15487670898438 24972.583984375 227.10275268554688 14300.58203125 234.18710327148438 11213.0810546875 236.1756134033203 35147.5078125 237.17918395996094 83012.09375 241.1549072265625 26089.390625 243.1089630126953 28989.65625 244.11248779296875 17063.439453125 244.12939453125 25578.220703125 244.16563415527344 99082.15625 264.1708984375 20780.76953125 265.17437744140625 109562.4453125 273.217529296875 20113.62109375 307.165771484375 11467.322265625 322.19586181640625 24228.759765625 325.1761169433594 40584.5546875 334.1959533691406 29772.875 352.2063903808594 98986.296875 352.260009765625 22824.82421875 353.1719055175781 13184.8681640625 370.2167053222656 263021.8125 370.23358154296875 99393.5390625 370.2464294433594 23008.869140625 370.27008056640625 2651043.75 371.2737731933594 19115.888671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7D PEPMASS=360.249115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-13(9-7-8-11-18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FPMQAWNLZMLMOE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7D SCANS=705 ADDUCT=[M+H]+ EXACTMASS=359.24202 FORMULA=C17H33N3O5 SPLASH=splash10-003r-9712000000-d33659782ae5ea660057 MS2_EXPLAINED_INTENSITY=0.8941 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05428695678711 24921.134765625 56.04954528808594 130884.703125 57.06991958618164 661073.375 60.044437408447266 1099756.0 67.05428314208984 127630.4609375 67.78376007080078 11781.05078125 69.0699234008789 67889.5859375 70.02877044677734 53666.921875 70.06515502929688 156121.734375 71.06847381591797 25546.037109375 72.06414794921875 11695.373046875 72.08081817626953 15216.029296875 72.09559631347656 12115.578125 72.58735656738281 12752.82421875 74.02367401123047 24135.330078125 74.06005859375 147332.15625 82.06515502929688 30113.384765625 83.06034851074219 87140.5234375 83.08551025390625 17043.310546875 84.04273986816406 18414.802734375 84.04438781738281 516981.4375 84.07794952392578 26296.82421875 84.08074188232422 5242795.0 84.08435821533203 16755.896484375 85.0284423828125 14154.4658203125 85.0647964477539 40555.578125 87.05530548095703 241169.828125 88.03932189941406 28409.40234375 88.07567596435547 16016.02734375 94.06504821777344 12311.1279296875 96.23101806640625 11223.3681640625 98.09651184082031 22640.177734375 101.07093048095703 55799.3984375 101.1073226928711 137835.90625 102.05502319335938 32430.833984375 102.09146881103516 14285.1455078125 105.06593322753906 19642.12109375 106.04989624023438 28482.376953125 107.97803497314453 11422.39453125 108.02023315429688 14781.2314453125 109.10118865966797 63623.2109375 111.09175872802734 67201.9375 112.0757827758789 83604.8046875 112.08696746826172 36160.22265625 113.09034729003906 29459.51953125 113.10731506347656 21179.103515625 114.0550765991211 18578.76171875 115.106201171875 14013.5556640625 116.0342788696289 16051.6689453125 116.07083129882812 13199.10546875 120.06565856933594 26330.482421875 125.77861022949219 12305.869140625 126.12770080566406 28413.708984375 127.11180877685547 123839.90625 129.09609985351562 19342.8984375 129.0970916748047 27491.78125 129.102294921875 3508029.0 129.10874938964844 15922.2080078125 130.0499267578125 325206.875 130.08631896972656 619334.25 133.06085205078125 104899.4765625 136.03958129882812 12697.943359375 136.51446533203125 14300.65234375 140.14332580566406 14112.8427734375 144.13827514648438 128412.4765625 147.0764923095703 386826.6875 147.0795440673828 7558.30078125 147.1128387451172 803597.4375 150.79518127441406 12973.5517578125 153.10223388671875 36468.171875 154.8529510498047 12700.603515625 159.07655334472656 15758.2275390625 159.0961456298828 14609.0556640625 168.13833618164062 42806.59375 171.07652282714844 31286.79296875 171.11270141601562 25159.546875 181.09707641601562 15814.599609375 184.13311767578125 12803.5712890625 186.1489715576172 39124.6640625 196.13343811035156 38001.30859375 199.071533203125 44562.59375 199.10777282714844 75428.0234375 200.1643524169922 19472.26953125 210.1852569580078 58747.63671875 213.1599578857422 41288.9296875 214.14385986328125 114231.1953125 216.09768676757812 33442.6875 216.13430786132812 29020.3125 217.0822296142578 44893.8984375 225.76254272460938 14795.166015625 228.15966796875 15075.84375 234.14492797851562 116712.5390625 237.1962432861328 151190.140625 241.15501403808594 64082.48046875 247.6223602294922 13201.15234375 255.17068481445312 53663.90625 255.2068328857422 721124.25 273.21728515625 71536.8671875 324.2286682128906 90558.1875 325.176025390625 66216.53125 325.21240234375 22768.34375 342.2021789550781 127980.9609375 342.2388000488281 279726.1875 343.2223205566406 15180.009765625 360.18743896484375 17555.744140625 360.2027282714844 47933.578125 360.2494812011719 1694686.875 373.94830322265625 13041.734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7E PEPMASS=359.199524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H32N2O5S/c1-4-5-6-7-8-9-14(21)18-13(10-11-25-3)16(22)19-15(12(2)20)17(23)24/h12-13,15,20H,4-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=GODMLFCEZRKBCU-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7E SCANS=916 ADDUCT=[M-H2O+H]+ EXACTMASS=376.20319 FORMULA=C17H32N2O5S SPLASH=splash10-0a4i-9415000000-67b5e0626988c20c4827 MS2_EXPLAINED_INTENSITY=0.6723 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.88883972167969 3251.85009765625 52.091609954833984 3510.961669921875 55.03132629394531 2774.475830078125 55.05427932739258 8929.1611328125 56.04953384399414 124303.671875 57.033531188964844 34639.984375 57.069923400878906 186425.84375 58.06517028808594 88471.4296875 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360.2489013671875 5894.2216796875 385.56793212890625 3325.3662109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7F PEPMASS=399.321639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Ala-Ala (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-18(2)21(26)24-19(3)22(27)28/h18-19H,4-17H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=HKGSSUFCODPGHB-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7F SCANS=2529 ADDUCT=[M+H]+ EXACTMASS=398.31446 FORMULA=C22H42N2O4 SPLASH=splash10-03di-8319000000-49cfe31b762139b9d7bc MS2_EXPLAINED_INTENSITY=0.6989 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.24714279174805 2558.74169921875 51.87152099609375 2859.032470703125 51.994022369384766 3048.75830078125 54.12919998168945 2571.28271484375 55.054298400878906 3784.40869140625 56.00743865966797 3189.3232421875 57.06995391845703 14727.6591796875 61.45164489746094 3210.104736328125 67.0543212890625 6469.00634765625 69.06991577148438 6643.39501953125 70.06514739990234 3096.775146484375 70.63103485107422 2469.31396484375 71.0855484008789 6662.54296875 71.95697021484375 2710.655517578125 75.822509765625 2726.714599609375 76.32250213623047 2647.350341796875 81.0698471069336 6102.376953125 83.08556365966797 6226.384765625 85.1011962890625 3790.71728515625 90.05498504638672 9504.9931640625 94.13744354248047 3328.98779296875 95.08560180664062 5321.0625 96.36458587646484 2806.989501953125 100.1983642578125 3085.976318359375 108.40193939208984 2688.73974609375 114.75853729248047 2549.5029296875 117.05474853515625 4443.74267578125 118.09291076660156 2893.059326171875 119.76000213623047 2761.620361328125 146.8120880126953 2781.22802734375 158.43548583984375 3090.3974609375 161.09225463867188 8490.8935546875 173.85704040527344 2515.899658203125 177.39617919921875 3091.768310546875 180.9072723388672 3040.939697265625 196.380615234375 3352.335205078125 282.2793273925781 13105.361328125 294.7511901855469 3170.013427734375 310.2743225097656 84776.2265625 339.28985595703125 8380.2724609375 381.30047607421875 7269.9423828125 399.3084411621094 10437.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7G PEPMASS=484.384458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7G SCANS=1413 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-0019-9411200000-28c9c34eb744222d4b65 MS2_EXPLAINED_INTENSITY=0.9149 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.92875671386719 4357.35205078125 54.90695571899414 3244.121337890625 55.05430221557617 3247.095703125 57.069923400878906 82034.5859375 58.856197357177734 3404.98193359375 59.049198150634766 4656.322265625 59.657901763916016 2901.778076171875 62.05232620239258 2843.615234375 64.46061706542969 3118.1318359375 68.0367431640625 3222.222412109375 68.23564147949219 3220.91064453125 69.06990814208984 5681.80322265625 70.06519317626953 12396.4033203125 71.0855712890625 64922.76171875 72.08082580566406 5473.5791015625 73.0648193359375 16019.251953125 81.27275085449219 3635.228271484375 83.08561706542969 10758.123046875 84.08088684082031 4416.11962890625 85.10120391845703 61285.52734375 85.10282135009766 3181.6689453125 87.04414367675781 10027.2880859375 89.05974578857422 244517.609375 99.11683654785156 7920.3466796875 101.38343048095703 2831.30859375 101.53172302246094 3195.04150390625 104.35299682617188 3337.064208984375 110.46629333496094 2711.269775390625 112.0870361328125 2929.839599609375 113.90385437011719 3038.07958984375 117.0911636352539 14374.2509765625 122.57621765136719 2971.774658203125 130.0862579345703 14415.1181640625 131.07073974609375 3263.02490234375 133.0860595703125 141014.734375 135.10177612304688 3455.038330078125 141.16387939453125 6721.26318359375 143.09384155273438 3049.928466796875 161.1174774169922 3670.871337890625 161.349365234375 3035.76318359375 162.97537231445312 3436.297607421875 175.0967254638672 3869.452392578125 177.11228942871094 57979.16015625 185.1904754638672 4188.60498046875 221.1389617919922 14122.0380859375 226.21693420410156 9875.0400390625 229.21629333496094 39478.13671875 239.14903259277344 7615.40283203125 244.09230041503906 2850.74365234375 265.1651306152344 3918.2880859375 273.2427062988281 23627.595703125 283.17535400390625 7305.3447265625 327.20159912109375 53226.63671875 352.0094299316406 3247.619140625 353.1717834472656 3148.7978515625 357.21435546875 2863.1640625 379.3057556152344 8211.607421875 416.61431884765625 2813.42724609375 423.330810546875 6342.47216796875 444.1602478027344 3208.0712890625 467.3580627441406 86321.140625 484.3852844238281 31994.3125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7H PEPMASS=484.38559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Arg (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(31)29-20(2)23(32)30-21(24(33)34)17-16-19-28-25(26)27/h20-21H,3-19H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=WHQAYEFJEKUDAB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7H SCANS=1806 ADDUCT=[M+H]+ EXACTMASS=483.37846 FORMULA=C25H49N5O4 SPLASH=splash10-001i-5400900000-76d34ea6cea1ebadf4ff MS2_EXPLAINED_INTENSITY=0.5461 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.121944427490234 6376.41748046875 53.82075881958008 128208.6640625 55.054256439208984 22974.744140625 57.06991195678711 104372.046875 60.055667877197266 141139.609375 61.993221282958984 6372.353515625 62.1716423034668 6285.474609375 67.05423736572266 26180.986328125 67.4244384765625 7038.08935546875 68.04953002929688 17324.005859375 69.06990814208984 23737.66796875 70.06514739990234 1135235.125 71.04917907714844 74258.3515625 71.08556365966797 64552.265625 72.08079528808594 101340.921875 72.81890106201172 7105.63671875 77.2723159790039 6402.9404296875 81.06986236572266 38729.46484375 82.065185546875 7774.5771484375 83.08548736572266 18390.6875 85.0760498046875 27245.921875 85.1012191772461 47289.83203125 88.07415008544922 6199.82763671875 88.07572174072266 26451.48828125 89.05980682373047 6521.6494140625 90.05506896972656 9229.966796875 95.0604019165039 117651.765625 95.08558654785156 61731.0390625 97.07608795166016 79350.203125 97.91201782226562 6055.31591796875 98.06008911132812 30921.0 99.05526733398438 10546.369140625 102.86214447021484 6311.77001953125 109.10124206542969 16298.96875 112.08702087402344 348825.5625 113.07099151611328 25706.431640625 114.06624603271484 26949.45703125 114.10267639160156 80165.7578125 115.08670806884766 177682.328125 116.07072448730469 185096.0625 124.07585906982422 32740.45703125 130.09759521484375 121118.1953125 132.87371826171875 6787.3828125 133.09719848632812 11132.947265625 140.08197021484375 9169.0341796875 141.1024627685547 18395.263671875 142.97003173828125 6123.38818359375 151.0107421875 6858.15478515625 152.8368682861328 7408.8544921875 157.1083526611328 10688.365234375 157.29818725585938 7932.38427734375 158.09246826171875 214124.375 163.2342071533203 6288.72412109375 166.0975341796875 19710.533203125 169.0969696044922 7284.1962890625 170.08139038085938 33044.390625 173.79550170898438 6816.380859375 175.1190185546875 218102.875 179.2252655029297 7415.298828125 183.12417602539062 11260.6953125 184.1084442138672 6918.87939453125 186.12388610839844 31854.505859375 187.1078643798828 21249.36328125 206.71792602539062 5892.60302734375 211.9231414794922 6035.88720703125 212.10284423828125 15085.609375 229.12966918945312 53476.98828125 244.35350036621094 6540.36572265625 246.1558380126953 10350.9150390625 256.2635192871094 75049.9921875 265.9708557128906 6691.7236328125 268.16168212890625 6732.6748046875 288.39862060546875 6349.333984375 294.5648498535156 7458.232421875 310.2749938964844 10504.4892578125 310.3109436035156 10304.181640625 326.8934631347656 6514.6845703125 327.2395935058594 6685.62109375 334.32196044921875 8513.0009765625 350.3168029785156 17609.16015625 353.316162109375 13870.0771484375 354.3002014160156 41127.890625 378.31219482421875 34342.58984375 395.3382263183594 50614.62109375 396.3224182128906 13594.861328125 413.3486328125 183969.3125 466.37548828125 15049.521484375 467.3602294921875 11667.7587890625 484.3857727050781 3302930.25 484.43157958984375 17151.48828125 485.388916015625 41468.91015625 493.18243408203125 6544.03466796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7I PEPMASS=442.327423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7I SCANS=2069 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-000i-9302000000-287bdf05c57555221e52 MS2_EXPLAINED_INTENSITY=0.9513 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.74545669555664 2995.006591796875 55.05425262451172 6713.6767578125 56.049495697021484 3694.74755859375 57.06991958618164 52524.265625 58.06521987915039 3696.92724609375 64.17469024658203 3030.4130859375 64.31324005126953 3163.0380859375 64.3267822265625 3188.470947265625 67.05427551269531 18659.880859375 69.06991577148438 10962.0849609375 70.02877044677734 74992.59375 70.06513977050781 11653.8623046875 71.06041717529297 5812.77490234375 71.0855484008789 35255.3671875 74.02366638183594 11362.4072265625 81.06993103027344 27047.9140625 83.01042938232422 2925.89453125 83.06033325195312 4573.40478515625 83.08553314208984 8050.34716796875 84.04439544677734 37438.69140625 84.08080291748047 14870.9814453125 85.02853393554688 4083.931396484375 85.1011962890625 17489.71875 87.05379486083984 2991.22412109375 87.05531311035156 420038.4375 88.0393295288086 16299.072265625 90.05502319335938 6310.556640625 95.0855712890625 38577.29296875 96.04443359375 12379.513671875 97.1012191772461 7060.37646484375 98.02371215820312 11441.9541015625 99.05541229248047 18611.1875 101.07109832763672 3622.242431640625 102.05501556396484 19445.13671875 105.66947937011719 3052.789794921875 106.33187103271484 3005.55224609375 109.10128784179688 14276.2626953125 113.07098388671875 29042.380859375 115.05036926269531 14382.4716796875 119.72935485839844 2994.212890625 123.11685180664062 5268.85888671875 124.03939819335938 44454.1015625 125.13247680664062 3957.22412109375 129.10250854492188 6716.93310546875 130.0499267578125 11482.419921875 133.0608673095703 77205.5390625 136.6385040283203 3124.309326171875 137.132568359375 4849.373046875 141.06597900390625 17941.22265625 143.08160400390625 12558.490234375 145.0609588623047 9543.515625 147.0765380859375 9920.189453125 148.06051635742188 7340.009765625 153.26365661621094 2984.30419921875 158.09249877929688 6642.1484375 168.0549774169922 3395.73193359375 169.0609130859375 5816.11181640625 170.0447998046875 11702.021484375 187.0713348388672 15474.939453125 204.09796142578125 6516.11083984375 206.77474975585938 2803.78369140625 221.2265625 4810.72998046875 237.22108459472656 5492.7138671875 239.2371368408203 59346.20703125 256.2637634277344 10018.375 266.89813232421875 3077.122314453125 310.2743835449219 7739.52880859375 325.2850036621094 29364.322265625 334.25347900390625 2974.845458984375 341.6031494140625 3076.458251953125 353.280029296875 128423.0859375 379.295654296875 84978.8671875 379.31085205078125 6306.55810546875 424.3175964355469 4861.306640625 442.3020935058594 5411.0537109375 442.3359680175781 13045.2822265625 442.3646545410156 8549.03125 443.334716796875 10793.1083984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7J PEPMASS=442.327395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7J SCANS=1911 ADDUCT=[M+H]+ EXACTMASS=441.32027 FORMULA=C23H43N3O5 SPLASH=splash10-001i-9721000000-0fc5faa486d9b1c32f68 MS2_EXPLAINED_INTENSITY=0.9657 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054325103759766 3422.50390625 56.04953384399414 27384.345703125 57.069915771484375 37208.1015625 59.049156188964844 3891.60400390625 62.485164642333984 2856.111572265625 67.05427551269531 10606.7431640625 68.0495376586914 3426.448486328125 69.06990051269531 7400.87744140625 71.08556365966797 28677.951171875 74.06000518798828 4164.7197265625 75.05528259277344 18379.126953125 76.03936004638672 17627.783203125 79.21953582763672 2862.336669921875 80.33136749267578 3140.957763671875 81.06991577148438 12554.5595703125 83.0604019165039 205307.21875 83.08556365966797 9219.1337890625 84.0444107055664 625658.5625 84.080810546875 55080.546875 85.0284194946289 15380.708984375 85.10120391845703 12681.03515625 87.0632553100586 3282.26171875 88.07574462890625 12540.265625 88.10266876220703 3268.35302734375 90.424560546875 3098.593505859375 91.05988311767578 3165.683837890625 91.39898681640625 3265.259521484375 94.97406005859375 3033.20849609375 95.08551025390625 19080.677734375 96.04443359375 5254.11767578125 99.13926696777344 2685.636474609375 99.54875946044922 2948.5693359375 101.07099914550781 80548.1015625 102.05498504638672 30057.8984375 102.09138488769531 10397.576171875 107.09583282470703 2650.867919921875 108.85637664794922 2753.264892578125 109.10128021240234 3811.59814453125 114.05506896972656 4549.60791015625 118.48948669433594 3476.43701171875 124.03951263427734 4968.36376953125 129.06600952148438 23664.138671875 129.10240173339844 38620.4921875 130.04998779296875 274554.59375 130.08636474609375 6282.1982421875 133.00411987304688 3029.376220703125 147.07652282714844 312330.6875 161.90220642089844 3174.77099609375 169.06089782714844 7509.7587890625 170.04498291015625 32687.333984375 186.08741760253906 33500.8125 187.0714874267578 55640.671875 192.0439453125 2943.263671875 204.09814453125 22650.51953125 227.38905334472656 3905.099853515625 239.23727416992188 16100.177734375 256.263671875 242386.65625 256.2726745605469 4218.17138671875 268.2637023925781 6962.8994140625 286.5982971191406 3374.086669921875 292.2002868652344 3145.27490234375 296.2587585449219 28116.171875 310.27471923828125 7078.818359375 322.2742614746094 12264.458984375 323.8934020996094 3101.80908203125 339.3006286621094 25803.525390625 367.29559326171875 129031.8984375 367.3322448730469 6360.0947265625 424.3177185058594 3658.95068359375 442.30157470703125 5176.26513671875 442.3641357421875 30105.626953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7K PEPMASS=443.311401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7K SCANS=2053 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-0f89-9801200000-fb9cb9c7271d561f6ccd MS2_EXPLAINED_INTENSITY=0.8382 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.14787292480469 4110.5498046875 55.108829498291016 2974.529541015625 55.738525390625 2997.494873046875 56.049537658691406 33333.32421875 57.06992721557617 32585.3359375 58.349708557128906 2817.50927734375 59.06043243408203 4806.24365234375 67.05429077148438 12868.53515625 69.06991577148438 5166.97607421875 71.08560180664062 30248.318359375 71.74457550048828 3024.08251953125 72.2172622680664 3130.642578125 76.03933715820312 10116.38671875 81.06993865966797 13335.4169921875 82.44872283935547 3203.43798828125 83.08558654785156 4614.44287109375 84.04441833496094 527166.0625 84.08086395263672 7413.90283203125 85.0284652709961 18954.794921875 85.1011734008789 8544.1650390625 87.0553207397461 18679.814453125 88.0587158203125 4627.869140625 90.42198944091797 2980.85791015625 94.29873657226562 2829.310546875 95.08558654785156 14640.7861328125 96.04441833496094 4161.2353515625 99.1947021484375 2752.50927734375 102.05195617675781 3788.7822265625 102.05504608154297 396854.0625 103.66056060791016 2618.793701171875 113.07093048095703 3707.9736328125 114.05521392822266 3366.4658203125 124.03939819335938 5794.6015625 129.10272216796875 3064.571533203125 130.05001831054688 64688.78515625 133.06094360351562 7547.142578125 135.62515258789062 2715.710693359375 141.06582641601562 6903.59521484375 147.0765380859375 3290.8701171875 148.060546875 173336.90625 148.5633544921875 2721.452392578125 159.0767059326172 6009.1484375 170.04493713378906 16692.814453125 173.14134216308594 2748.49658203125 187.07139587402344 24097.48828125 201.74476623535156 3112.925537109375 205.08201599121094 19454.728515625 234.5360107421875 3200.892822265625 239.23727416992188 9759.7587890625 268.2640380859375 12810.767578125 296.2585754394531 31171.029296875 340.2845153808594 22956.71484375 354.2838439941406 5440.3408203125 368.27960205078125 90296.3828125 411.9925231933594 2752.721435546875 443.33447265625 256844.640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7L PEPMASS=443.311523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Asp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C23H42N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)24-18(2)22(29)25-19(23(30)31)17-21(27)28/h18-19H,3-17H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=YKFWZCMIANCUDM-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7L SCANS=2179 ADDUCT=[M+H]+ EXACTMASS=442.30429 FORMULA=C23H42N2O6 SPLASH=splash10-000l-9101200000-99743a926acc0621e8d5 MS2_EXPLAINED_INTENSITY=0.7235 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.38180923461914 2896.49560546875 51.50950622558594 2530.267578125 54.98724365234375 2706.003662109375 55.054256439208984 3339.072509765625 57.06991958618164 12986.6201171875 57.34572982788086 2870.541015625 58.35552215576172 2780.661376953125 59.363433837890625 2501.762451171875 67.0542984008789 4610.71337890625 70.02879333496094 18398.5390625 70.06517028808594 2840.96044921875 71.08561706542969 9681.572265625 72.66867065429688 2716.946533203125 80.62091064453125 2569.323486328125 81.06991577148438 7703.92138671875 83.08584594726562 3078.179443359375 84.04441833496094 22267.365234375 84.08074188232422 7135.3427734375 87.05523681640625 5162.24755859375 88.03743743896484 6086.91357421875 88.03933715820312 316889.53125 88.04080963134766 2131.85546875 89.28015899658203 3167.50244140625 90.05500030517578 45668.49609375 94.50056457519531 2803.1728515625 95.08554077148438 8001.953125 99.05536651611328 7074.02294921875 102.0550765991211 16035.2607421875 109.10115814208984 2834.619140625 109.69194030761719 2706.5078125 119.34225463867188 2853.569580078125 124.03934478759766 23111.212890625 130.0499725341797 3434.8349609375 133.49111938476562 2720.876708984375 144.8029022216797 2598.9833984375 145.06088256835938 5909.85888671875 148.06048583984375 5510.72265625 159.60015869140625 2922.015869140625 160.72891235351562 2884.646728515625 170.0448760986328 9287.7001953125 177.15699768066406 2918.10498046875 187.0713653564453 5991.3486328125 205.08224487304688 6595.42919921875 206.77139282226562 3050.822509765625 226.1602020263672 3354.626953125 239.237060546875 3951.280029296875 243.41041564941406 2598.016845703125 249.85926818847656 3730.5927734375 251.78262329101562 2979.6943359375 304.4623718261719 2947.00390625 310.2745056152344 6054.81689453125 319.31298828125 3308.773681640625 326.27008056640625 5062.13916015625 354.263916015625 53541.4375 363.828125 2825.8720703125 368.279052734375 3791.4716796875 443.3345642089844 168226.390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7M PEPMASS=457.326935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7M SCANS=2262 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-0f89-9502000000-8254b115de45ea6a8d9c MS2_EXPLAINED_INTENSITY=0.9066 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 37383.84375 57.06997299194336 16252.609375 58.0731315612793 2884.2373046875 61.16789245605469 3248.679931640625 62.5870475769043 2669.09326171875 65.37181091308594 2869.046630859375 66.75739288330078 3332.4443359375 67.05425262451172 4411.95263671875 70.06512451171875 7470.12109375 71.02732849121094 2811.31982421875 71.08563232421875 10482.884765625 72.07974243164062 2863.18896484375 81.0699234008789 6151.22119140625 83.29407501220703 3122.30517578125 84.04441833496094 493567.53125 84.08089447021484 4184.421875 85.0284652709961 19602.0625 85.08414459228516 3933.7001953125 85.138916015625 3251.466064453125 85.94158935546875 2669.7900390625 89.93376922607422 3065.3349609375 90.05498504638672 25502.384765625 94.02317810058594 2698.332763671875 94.53780364990234 2648.737548828125 95.08553314208984 9247.6279296875 101.8812484741211 2624.8916015625 102.0550537109375 372607.3125 103.34101104736328 2678.48193359375 105.60066986083984 2865.64990234375 109.1012954711914 2996.70068359375 122.4307632446289 2823.2890625 127.11238861083984 3245.878662109375 130.0498809814453 4063.3740234375 141.4342498779297 3081.689697265625 147.4370574951172 3037.329833984375 148.06057739257812 36230.51171875 155.08204650878906 3141.548828125 155.54736328125 3082.164306640625 159.5651092529297 2633.5322265625 165.0699920654297 3156.471435546875 201.0870819091797 11976.22265625 207.10665893554688 3181.64599609375 257.83758544921875 3405.380126953125 268.0082702636719 3036.862060546875 269.88653564453125 3191.6201171875 284.0789794921875 3261.360107421875 284.81634521484375 3446.06494140625 293.69439697265625 2944.564697265625 305.4930725097656 3047.44580078125 310.27447509765625 9246.923828125 311.206298828125 3453.016357421875 340.28509521484375 36568.7578125 342.2592468261719 3141.228271484375 368.27984619140625 145073.765625 427.3951110839844 3283.7490234375 457.27520751953125 5538.57275390625 457.3282165527344 14971.421875 457.34735107421875 13497.98828125 472.0687561035156 3193.998291015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7N PEPMASS=457.327209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Glu (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)25-19(2)23(30)26-20(24(31)32)17-18-22(28)29/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=NNJCJOSGTLGWRD-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7N SCANS=2204 ADDUCT=[M+H]+ EXACTMASS=456.31994 FORMULA=C24H44N2O6 SPLASH=splash10-000t-4901000000-4e31743e1cb5d49b5995 MS2_EXPLAINED_INTENSITY=0.8877 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.47236633300781 3307.33447265625 50.96018600463867 2716.95751953125 51.509033203125 3263.7880859375 51.58462905883789 2425.372314453125 56.04948425292969 4326.79345703125 57.06987762451172 6942.080078125 67.50018310546875 3011.5654296875 70.06513977050781 14283.92578125 71.08563995361328 3956.791748046875 82.1370620727539 2790.368408203125 84.04442596435547 148766.6875 84.0808334350586 3201.060791015625 85.0283432006836 3438.70556640625 91.93824768066406 2908.273681640625 95.08563995361328 5118.72998046875 97.68438720703125 2672.093505859375 102.0550308227539 70120.7109375 126.45784759521484 2782.95849609375 129.1023406982422 3768.90283203125 130.05001831054688 78877.859375 130.0531463623047 4782.84521484375 133.44869995117188 3064.72021484375 147.77952575683594 2716.25390625 148.060546875 297095.09375 149.38079833984375 2852.3671875 151.1781768798828 3974.026123046875 175.11898803710938 3674.141845703125 188.38107299804688 2670.329345703125 208.7712860107422 2607.67041015625 217.56654357910156 3266.200927734375 219.09774780273438 12337.9208984375 257.2665710449219 4258.54248046875 264.2611083984375 2907.08447265625 273.7161865234375 3117.4296875 282.27923583984375 15978.6474609375 310.2742614746094 84640.140625 319.6606750488281 2712.89208984375 368.29840087890625 4427.7548828125 384.0840759277344 3237.2705078125 402.32440185546875 3276.223876953125 409.9173583984375 2807.89306640625 457.2771911621094 5385.72998046875 457.32501220703125 9910.6123046875 457.3498229980469 14582.236328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7O PEPMASS=456.343019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7O SCANS=2074 ADDUCT=[M+H]+ EXACTMASS=455.33592 FORMULA=C24H45N3O5 SPLASH=splash10-001j-4900000000-990fb1a51944b4413302 MS2_EXPLAINED_INTENSITY=0.9434 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.54792022705078 3043.99658203125 56.049537658691406 11510.169921875 56.87962341308594 2795.011962890625 57.069923400878906 12168.521484375 57.74588394165039 2701.343994140625 58.60109329223633 2689.405517578125 61.420127868652344 2943.608642578125 64.78202056884766 2925.998046875 64.82221984863281 2791.88818359375 66.63756561279297 3303.686767578125 81.55303192138672 2613.463134765625 82.06513977050781 3192.1240234375 84.04442596435547 411847.3125 84.08080291748047 66153.8203125 85.02845001220703 3276.965576171875 85.1012191772461 3549.761962890625 89.05961608886719 3277.585205078125 89.07098388671875 8032.0400390625 92.038818359375 2908.913330078125 100.33747863769531 2935.5234375 101.071044921875 53679.11328125 102.05510711669922 17049.5 102.40520477294922 2806.061767578125 105.0698471069336 6828.69775390625 106.68816375732422 3080.5068359375 108.31573486328125 2961.23291015625 126.48335266113281 2607.561767578125 129.1024169921875 40390.21484375 130.0500030517578 408081.1875 130.0862274169922 2691.67138671875 146.230224609375 2610.7236328125 147.07652282714844 595811.375 147.11297607421875 2885.269287109375 150.24334716796875 2684.69287109375 157.21917724609375 3318.145751953125 162.49856567382812 3313.690673828125 189.58497619628906 2997.044189453125 200.69471740722656 2849.663818359375 218.11378479003906 10655.4462890625 225.83334350585938 2990.6171875 283.893310546875 2688.47509765625 298.29559326171875 2948.727783203125 310.27435302734375 25442.83984375 352.48089599609375 3421.31396484375 355.3557434082031 2822.231201171875 367.33184814453125 6369.8759765625 427.21051025390625 3215.0126953125 438.3345947265625 3424.81591796875 454.622314453125 3188.397705078125 456.3148498535156 7683.70849609375 456.3800964355469 14809.6787109375 471.2717590332031 3101.642822265625 481.5378112792969 3458.18505859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7P PEPMASS=456.343165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gln (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7P SCANS=2121 ADDUCT=[M+H]+ EXACTMASS=455.33592 FORMULA=C24H45N3O5 SPLASH=splash10-001i-9332000000-4309ea1ea4e66282fc36 MS2_EXPLAINED_INTENSITY=0.9703 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.16653060913086 3121.174560546875 53.741668701171875 2975.876953125 55.054344177246094 3310.58984375 56.04954147338867 34037.296875 56.270233154296875 3155.663818359375 57.06996154785156 34843.67578125 63.71924591064453 3081.380615234375 65.13013458251953 3450.12841796875 67.05427551269531 10053.3271484375 69.0699462890625 10518.642578125 71.0855941772461 23227.00390625 73.00957489013672 3039.020751953125 73.49071502685547 2789.074462890625 74.06006622314453 6093.6962890625 74.52974700927734 2649.22509765625 76.41144561767578 3101.55517578125 79.11385345458984 2793.64453125 81.0699691772461 8113.1083984375 83.06043243408203 354081.375 83.06218719482422 6839.55419921875 83.0855941772461 7667.4794921875 84.04444122314453 659596.3125 84.08080291748047 45136.7890625 85.0284423828125 15786.9326171875 85.1011962890625 10214.2734375 85.94734191894531 2783.692626953125 88.07573699951172 21401.2109375 90.0550308227539 42661.3671875 93.47769927978516 2790.81494140625 95.08564758300781 14959.7021484375 97.10125732421875 4705.353515625 101.07106018066406 89089.96875 102.0550537109375 9890.19140625 102.09144592285156 10832.0908203125 103.59811401367188 2833.615234375 105.06999969482422 7537.27392578125 109.101318359375 5521.79931640625 110.06019592285156 8485.1611328125 116.10710906982422 3288.660888671875 129.06605529785156 33102.59765625 129.1023712158203 19056.58203125 130.05003356933594 169480.171875 147.0765838623047 161139.796875 147.07960510253906 1877.682373046875 151.0346221923828 2858.614013671875 154.0977325439453 3479.728271484375 155.0816650390625 13622.3056640625 174.13729858398438 3218.863037109375 191.1246337890625 2949.709716796875 192.0621795654297 2870.906982421875 200.103271484375 38752.64453125 200.12925720214844 2946.247314453125 201.08724975585938 58168.91015625 205.85874938964844 3011.84326171875 218.1135711669922 4528.22900390625 239.23719787597656 12161.2275390625 256.2637939453125 405798.71875 290.7073974609375 2991.40185546875 294.27960205078125 5254.2236328125 297.2904357910156 4995.5966796875 308.74267578125 3247.15625 310.27496337890625 5579.42626953125 322.2744445800781 20534.189453125 325.7471008300781 3202.315673828125 332.3101806640625 2780.76513671875 338.2865905761719 2784.72607421875 339.3006591796875 41622.453125 342.3827209472656 3020.47900390625 367.29583740234375 282894.96875 367.3078308105469 3458.541015625 367.3324279785156 4299.19140625 385.225830078125 3263.968017578125 395.8229675292969 3280.36669921875 405.9017333984375 2930.4228515625 456.37939453125 14269.0478515625 473.4798278808594 3050.83544921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7Q PEPMASS=385.305932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Gly (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(2)21(27)22-17-20(25)26/h18H,3-17H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1 INCHIAUX=XTRNBQIUOIMLIW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7Q SCANS=2054 ADDUCT=[M+H]+ EXACTMASS=384.29881 FORMULA=C21H40N2O4 SPLASH=splash10-001i-7900000000-abbbb40e1abb1a758f79 MS2_EXPLAINED_INTENSITY=0.9136 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.72468185424805 2650.296142578125 53.15253829956055 2812.7509765625 54.09889602661133 2549.405029296875 55.05427169799805 6389.41845703125 55.581207275390625 3100.976318359375 56.049560546875 9318.8583984375 57.069950103759766 39982.28125 64.4430160522461 3794.149169921875 67.05427551269531 10266.0732421875 69.06993865966797 7650.3466796875 70.06512451171875 3676.73828125 71.08558654785156 22161.5234375 71.73783874511719 2812.387939453125 81.06991577148438 13225.3037109375 83.0604248046875 83681.1328125 83.08553314208984 5033.5625 84.04443359375 317490.8125 84.08087921142578 10194.7294921875 85.02852630615234 3516.574462890625 85.10123443603516 12379.55859375 93.56425476074219 2786.99853515625 95.08561706542969 13040.56640625 97.10122680664062 4196.99658203125 100.26220703125 2777.913818359375 101.07105255126953 33953.47265625 102.05511474609375 10312.61328125 103.64657592773438 2814.873291015625 104.1283950805664 2852.888671875 109.10135650634766 3572.2021484375 110.07142639160156 14512.931640625 117.72232055664062 2697.435791015625 129.06600952148438 104285.9609375 129.06915283203125 5664.3369140625 130.05003356933594 337895.1875 141.52743530273438 2782.604248046875 147.07656860351562 115935.109375 147.080322265625 5926.88232421875 156.0768585205078 4405.28759765625 170.06346130371094 2875.923828125 197.9468994140625 2955.2080078125 202.56472778320312 3010.40234375 222.8118133544922 2901.061279296875 239.23724365234375 17668.43359375 256.263671875 28585.4140625 272.276123046875 3018.860595703125 294.3468322753906 3029.104248046875 320.3999328613281 3266.099853515625 329.1237487792969 2792.49072265625 355.9358215332031 2938.49365234375 357.7821044921875 2765.8984375 367.2957458496094 7219.12158203125 385.1899108886719 4018.88134765625 385.23590087890625 3068.806884765625 385.2642822265625 7864.6923828125 385.3070373535156 16317.90625 385.343505859375 4658.064453125 404.752197265625 2666.134521484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7R PEPMASS=465.343334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C25H44N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)28-20(2)24(31)29-22(25(32)33)17-21-18-26-19-27-21/h18-20,22H,3-17H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=IPFPDTTZGNPNGM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7R SCANS=1952 ADDUCT=[M+H]+ EXACTMASS=464.33626 FORMULA=C25H44N4O4 SPLASH=splash10-03di-2902200000-d8e4f43312703fdfedcc MS2_EXPLAINED_INTENSITY=0.8573 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.4738655090332 8050.10693359375 51.70493698120117 52105.72265625 52.39289474487305 7777.24658203125 53.3357048034668 9409.3837890625 53.69709014892578 8139.87353515625 54.884395599365234 12291.515625 55.72887420654297 7843.5849609375 55.90874099731445 8869.4169921875 56.04948806762695 26953.90625 57.06993103027344 41946.015625 61.180946350097656 9004.2353515625 65.50543975830078 7142.4990234375 68.04949951171875 33299.81640625 71.08555603027344 35109.07421875 81.04473114013672 22354.033203125 81.06989288330078 12602.6767578125 82.05254364013672 27254.087890625 82.15074157714844 8964.568359375 82.8431625366211 8884.4033203125 83.06039428710938 456546.59375 85.10115051269531 11825.3232421875 87.86753845214844 9217.2421875 89.0596923828125 26503.3984375 93.04475402832031 376926.46875 94.91827392578125 7944.7373046875 95.0604248046875 283031.6875 95.08551788330078 12310.5126953125 110.07125091552734 4673628.5 110.07594299316406 15189.9814453125 110.07748413085938 10195.0380859375 111.05532836914062 17996.697265625 118.27484130859375 7093.0712890625 118.67725372314453 8964.9736328125 121.03977966308594 15790.48046875 122.35078430175781 7114.96044921875 123.42413330078125 7789.7919921875 125.8664321899414 8894.2861328125 133.08615112304688 9693.7705078125 133.43048095703125 9136.54296875 136.0869598388672 44718.72265625 138.06614685058594 13363.869140625 145.63973999023438 10068.3310546875 156.0768280029297 478692.65625 166.06121826171875 10447.908203125 167.6534881591797 9041.37109375 175.41244506835938 8923.7890625 181.1085205078125 28150.0859375 192.07723999023438 14116.8984375 197.87442016601562 9452.7744140625 209.10333251953125 54813.3671875 227.114013671875 143295.0 238.03427124023438 8343.5830078125 268.75146484375 9483.4765625 332.3069152832031 10029.1640625 348.30108642578125 637626.5 348.3155822753906 15149.0615234375 376.29595947265625 1001684.5 394.30682373046875 39878.68359375 410.54498291015625 8287.330078125 447.33306884765625 109405.875 465.3435974121094 1142311.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7S PEPMASS=441.368725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7S SCANS=3226 ADDUCT=[M+H]+ EXACTMASS=440.36141 FORMULA=C25H48N2O4 SPLASH=splash10-000i-9102000000-78e6a423f8ce43b422ab MS2_EXPLAINED_INTENSITY=0.9298 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.40342712402344 5646.33544921875 50.78208541870117 5377.02294921875 50.93365478515625 5437.642578125 51.67673873901367 5377.6533203125 52.80453109741211 5753.53271484375 52.972415924072266 6294.8291015625 57.069969177246094 31574.19921875 57.36996841430664 5332.2744140625 63.38427734375 5681.0908203125 67.0542984008789 16652.57421875 69.06995391845703 139474.046875 71.08556365966797 19307.912109375 72.03067016601562 5688.55224609375 80.30043029785156 6598.61083984375 81.260009765625 5290.11767578125 85.35491180419922 5339.07080078125 86.0930404663086 6661.72265625 86.09355163574219 12158.01953125 86.09648132324219 1707423.0 95.08570098876953 11566.4326171875 105.61994934082031 5521.00634765625 110.17139434814453 5286.2158203125 124.9200210571289 6080.18310546875 132.10206604003906 234195.703125 135.4456024169922 5858.60009765625 152.30043029785156 6745.9169921875 157.13380432128906 11363.8359375 158.39181518554688 5582.38525390625 183.51751708984375 5976.51904296875 185.44190979003906 6230.89306640625 195.7577362060547 6722.9150390625 197.35671997070312 5654.06640625 203.13926696777344 27314.0625 214.9468536376953 5557.4697265625 227.3846893310547 5913.5166015625 265.10870361328125 5031.49951171875 282.27947998046875 47454.06640625 309.60479736328125 5485.919921875 310.2744140625 243807.0625 315.5895080566406 5959.45166015625 324.3264465332031 233791.59375 352.3213195800781 139202.421875 352.3343505859375 9007.13671875 357.8397521972656 5759.001953125 376.31744384765625 7129.23388671875 389.00714111328125 6619.21630859375 393.9808349609375 6732.29345703125 413.9498596191406 5590.74609375 428.5995178222656 5107.5478515625 434.35009765625 6180.466796875 441.2981262207031 12541.615234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7T PEPMASS=456.37949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(29)27-21(2)24(30)28-22(25(31)32)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=OZABHMXKDVPIMP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7T SCANS=1827 ADDUCT=[M+H]+ EXACTMASS=455.37231 FORMULA=C25H49N3O4 SPLASH=splash10-003r-9602200000-a1a916f6a803d1f8da38 MS2_EXPLAINED_INTENSITY=0.8546 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.13493728637695 6742.791015625 50.708961486816406 34263.41015625 51.04644012451172 6441.32666015625 54.54047775268555 5794.14111328125 55.054325103759766 16493.71484375 55.64539337158203 7015.1025390625 56.049530029296875 42834.76171875 57.0699462890625 41720.16015625 57.817649841308594 6543.4599609375 67.05426788330078 50069.34765625 67.72444915771484 5488.50927734375 68.99686431884766 5448.77490234375 69.0699234008789 46217.48046875 70.06515502929688 14589.193359375 70.18891906738281 5576.03759765625 71.0855484008789 35445.34765625 72.65885162353516 5782.80126953125 72.67406463623047 6161.13330078125 81.06987762451172 13281.6953125 84.07701873779297 8463.0732421875 84.08077239990234 2420978.25 84.08380126953125 11554.2705078125 84.100830078125 6630.3701171875 84.84197235107422 5295.712890625 85.06486511230469 10302.7099609375 85.08413696289062 7603.275390625 85.10115814208984 13105.041015625 85.23922729492188 5517.7705078125 85.85294342041016 5904.61474609375 90.8057861328125 5318.03857421875 94.00469207763672 6383.54345703125 94.24685668945312 5436.5859375 95.04917907714844 8897.560546875 95.0855484008789 17449.970703125 99.97736358642578 5726.3095703125 101.10742950439453 51750.7421875 101.12612915039062 6528.7236328125 104.16778564453125 6100.275390625 109.10127258300781 7726.1806640625 111.09176635742188 43079.55859375 112.07577514648438 32484.4921875 112.85408782958984 6036.01953125 116.7068862915039 5975.84912109375 125.43126678466797 6087.01416015625 129.10235595703125 1848774.125 129.10768127441406 11127.1904296875 129.10838317871094 7178.4541015625 129.4256134033203 6398.041015625 130.0863800048828 81819.953125 147.11289978027344 98753.0625 155.11798095703125 10732.978515625 163.90396118164062 6899.865234375 180.8976593017578 5801.40625 194.0954132080078 5427.40625 200.13966369628906 10196.9453125 201.12351989746094 21934.287109375 218.15000915527344 47169.6484375 227.3866424560547 6662.99267578125 241.73341369628906 6270.53466796875 287.3314208984375 6140.61376953125 322.31085205078125 13808.9140625 349.32183837890625 93697.8984375 367.3320617675781 514310.46875 385.3426208496094 51871.53125 410.3744201660156 15953.857421875 438.3689270019531 28118.19140625 439.3536376953125 22109.90234375 441.4217834472656 6555.126953125 456.3797912597656 725777.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7U PEPMASS=459.325126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C24H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(2)23(28)26-21(24(29)30)18-19-31-3/h20-21H,4-19H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=ROFZYBZAJSVGRY-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7U SCANS=2769 ADDUCT=[M+H]+ EXACTMASS=458.31783 FORMULA=C24H46N2O4S SPLASH=splash10-0uk9-8901000000-35b7457f7eb6edb7b0b0 MS2_EXPLAINED_INTENSITY=0.6943 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.572288513183594 2956.323486328125 55.05428695678711 3945.160888671875 55.80177688598633 3061.74609375 56.04953384399414 11471.15625 58.58134460449219 2892.71728515625 61.01072692871094 7042.0576171875 63.801246643066406 2806.181884765625 67.1380615234375 2905.763671875 71.08560943603516 2932.11181640625 71.33861541748047 2674.20703125 71.9948959350586 2804.18212890625 72.08088684082031 14097.2734375 73.0840835571289 3461.46728515625 74.06009674072266 21267.5078125 75.06352996826172 4541.41748046875 75.12721252441406 2805.702880859375 80.43592834472656 2750.0673828125 83.4622802734375 2909.605712890625 84.08088684082031 4035.748779296875 86.34105682373047 3049.37890625 89.25385284423828 2555.021240234375 104.05292510986328 22053.9453125 104.20629119873047 2716.398681640625 119.05198669433594 2654.080078125 120.34796905517578 2691.020751953125 121.58659362792969 2516.100830078125 133.031982421875 14483.91015625 133.34165954589844 2899.285400390625 134.60589599609375 2743.919921875 150.0583953857422 43508.44921875 171.3535919189453 2653.291015625 189.49424743652344 2580.295166015625 189.77865600585938 2932.509033203125 192.12205505371094 3526.41015625 220.5351104736328 2567.618408203125 227.3879852294922 3010.393310546875 284.340087890625 2946.137939453125 310.2744445800781 11688.16796875 327.70257568359375 2972.7822265625 342.2910461425781 6320.89208984375 409.2952880859375 3074.038818359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7V PEPMASS=475.352749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7V SCANS=3122 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00di-1901000000-49aced6bfb9046855aea MS2_EXPLAINED_INTENSITY=0.8761 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.28487014770508 2976.138916015625 52.816890716552734 5876.93505859375 54.011898040771484 2776.12939453125 56.84587097167969 2892.972412109375 57.06989669799805 9530.9248046875 57.65391540527344 2831.005859375 63.96212387084961 2825.592041015625 67.05421447753906 3636.301025390625 68.36725616455078 3508.142822265625 68.93274688720703 2802.3486328125 70.06513214111328 8066.90234375 71.08563995361328 3038.53271484375 72.7401123046875 2964.08154296875 75.62389373779297 2662.293701171875 79.30706787109375 3017.83837890625 79.8071060180664 2865.06640625 81.06987762451172 4178.92529296875 86.09649658203125 3166.545166015625 87.36072540283203 3211.356201171875 90.05497741699219 6379.06005859375 91.05427551269531 44775.734375 92.05760955810547 9383.625 93.0699234008789 20881.17578125 95.04920959472656 3551.320068359375 95.08557891845703 8119.08935546875 96.04451751708984 3976.47509765625 103.05430603027344 69922.8203125 105.06991577148438 2875.16845703125 106.38774871826172 3142.826171875 110.07125854492188 3837.548828125 119.07291412353516 3615.85107421875 120.08085632324219 1297784.125 120.08638763427734 4506.50439453125 126.0343246459961 3254.833740234375 138.05503845214844 12594.3134765625 148.49917602539062 2989.705322265625 154.45462036132812 3414.494873046875 162.13499450683594 3133.4560546875 163.5845489501953 3032.331298828125 166.0862579345703 7930.74609375 169.06478881835938 2875.295166015625 171.38356018066406 3177.13720703125 187.52244567871094 2971.632080078125 194.1418914794922 2965.992919921875 194.79949951171875 2992.602783203125 196.33953857421875 2901.700927734375 207.9959716796875 2966.283203125 212.04782104492188 3399.745361328125 231.1237335205078 3405.862060546875 237.12327575683594 7951.64013671875 247.8551025390625 3238.971923828125 260.74884033203125 3374.92333984375 293.52142333984375 3036.09375 294.3934020996094 3636.997802734375 310.274169921875 4413.18212890625 311.8044128417969 3089.052001953125 358.3106384277344 76651.921875 376.2822570800781 13397.640625 376.6773986816406 3161.298828125 386.3056945800781 57066.9296875 391.2817687988281 3188.12890625 447.4454345703125 3107.4189453125 475.3508605957031 137072.296875 476.352783203125 4179.1455078125 503.8439025878906 3532.35986328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7W PEPMASS=475.353088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7W SCANS=3038 ADDUCT=[M+H]+ EXACTMASS=474.34576 FORMULA=C28H46N2O4 SPLASH=splash10-00xr-2901000000-a58fefb566d48bef5af6 MS2_EXPLAINED_INTENSITY=0.8919 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.27703857421875 3496.198486328125 53.34731674194336 2902.7841796875 53.70642852783203 2760.47119140625 54.932411193847656 2812.339111328125 55.024723052978516 2676.6015625 55.054317474365234 3052.2587890625 55.70280075073242 2594.901611328125 57.069915771484375 11805.1904296875 58.145225524902344 2760.44921875 63.23729705810547 3013.041748046875 63.82401657104492 2919.260498046875 67.05421447753906 4243.02197265625 71.08565521240234 5272.35302734375 73.26703643798828 3048.857421875 74.31018829345703 2995.7900390625 75.49498748779297 2584.2099609375 79.05423736572266 5772.86083984375 79.94047546386719 3104.424560546875 80.17460632324219 2534.873046875 81.41170501708984 2797.339111328125 81.83898162841797 3113.86083984375 82.06517028808594 2676.639892578125 83.08548736572266 2979.05810546875 83.24839782714844 2636.647705078125 83.7226333618164 3067.226806640625 84.0807876586914 3546.320556640625 85.09799194335938 2912.663818359375 86.81730651855469 3607.817138671875 91.05430603027344 45136.44921875 91.69898223876953 2899.39111328125 92.05764770507812 14083.9521484375 93.06980895996094 4706.03515625 95.04924774169922 4665.916015625 95.08562469482422 2727.535400390625 96.03874206542969 2732.812744140625 96.04450225830078 8960.73828125 103.05433654785156 29053.048828125 107.04925537109375 8242.259765625 110.07149505615234 4759.267578125 120.08094787597656 407579.875 127.7416000366211 2629.673583984375 129.07003784179688 3181.171630859375 131.04934692382812 10382.4423828125 138.0550079345703 12378.591796875 139.05841064453125 8897.7587890625 139.50425720214844 2702.82763671875 149.0598907470703 6852.29345703125 149.90936279296875 2934.71826171875 165.00103759765625 2827.476806640625 166.0863800048828 310366.1875 168.77407836914062 2865.760986328125 183.0534210205078 2797.345703125 191.1180877685547 3928.08251953125 202.313720703125 3130.815185546875 219.53871154785156 3345.8662109375 237.12371826171875 11779.845703125 251.04702758789062 4600.2119140625 282.279296875 24971.9375 286.5289611816406 2695.10693359375 310.2743835449219 116907.859375 310.2858581542969 4927.31982421875 341.35455322265625 3010.8154296875 369.7139587402344 2996.72216796875 434.142578125 3526.5751953125 469.8126220703125 3035.125 475.3512268066406 24550.11328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7X PEPMASS=425.33732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7X SCANS=2671 ADDUCT=[M+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-00di-9002000000-9b53a78e865968857147 MS2_EXPLAINED_INTENSITY=0.9559 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.500370025634766 2931.900390625 53.67470169067383 3194.085205078125 53.78582000732422 3237.0390625 55.054237365722656 5393.48681640625 57.069923400878906 16018.3154296875 63.39719009399414 2909.014892578125 65.64319610595703 3481.2060546875 67.05426025390625 4289.83984375 68.04944610595703 2847.77099609375 70.05000305175781 3267.611572265625 70.06218719482422 4735.8310546875 70.06266021728516 2487.4169921875 70.06511688232422 1716236.75 70.0678939819336 6304.439453125 70.08079528808594 4893.99755859375 70.25935363769531 2858.095458984375 70.39815521240234 3053.214599609375 71.08555603027344 5160.21630859375 72.08081817626953 16396.83984375 77.43748474121094 3047.226806640625 77.64488983154297 3066.488525390625 78.33934783935547 2677.384521484375 89.38409423828125 2799.71337890625 95.08554077148438 5935.39111328125 99.16365051269531 3001.886962890625 105.0699234008789 8868.099609375 110.07142639160156 3261.0517578125 111.08103942871094 3342.667236328125 119.35970306396484 2972.6357421875 130.0651092529297 4332.91650390625 132.08082580566406 9830.869140625 137.7412109375 2650.260009765625 142.06507873535156 4461.615234375 159.091796875 28876.9140625 165.87118530273438 2793.33251953125 167.76466369628906 2916.56787109375 169.07614135742188 7037.91015625 170.06005859375 7397.49560546875 171.62442016601562 2923.529296875 179.33993530273438 2656.641357421875 187.08660888671875 10080.62890625 187.1077880859375 50519.9921875 249.0772247314453 2982.177001953125 263.53656005859375 3444.11181640625 272.21075439453125 2787.423095703125 308.2950439453125 260373.375 308.3070373535156 4295.41455078125 308.8995056152344 3181.37841796875 336.2767333984375 6681.32958984375 336.28997802734375 171075.375 397.32135009765625 3491.5927734375 425.2152099609375 5357.22509765625 425.290771484375 3413.693359375 425.3378601074219 15239.4736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7Y PEPMASS=442.363805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C24H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(27)25-20(2)23(28)26-19-16-17-21(26)24(29)30/h20-21H,3-19H2,1-2H3,(H,25,27)(H,29,30)/t20-,21-/m0/s1 INCHIAUX=DEDLIFFNZDGFNU-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7Y SCANS=1627 ADDUCT=[M+NH3+H]+ EXACTMASS=424.33011 FORMULA=C24H44N2O4 SPLASH=splash10-003r-9601200000-c6f78d26d3689a94c087 MS2_EXPLAINED_INTENSITY=0.8577 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.62234878540039 3586.70849609375 55.054298400878906 7509.8193359375 56.049522399902344 29524.267578125 57.069923400878906 39825.1640625 59.04926681518555 4316.92919921875 60.280921936035156 4017.57568359375 64.38138580322266 3913.7705078125 67.05429077148438 29864.087890625 69.06990051269531 22369.0703125 70.0651626586914 14669.48828125 70.61072540283203 3299.103515625 71.08555603027344 18040.783203125 77.6497573852539 3694.563720703125 78.79036712646484 3379.745361328125 81.06985473632812 7506.87451171875 82.06522369384766 4762.87890625 84.06047821044922 4164.87646484375 84.07737731933594 4182.609375 84.08074951171875 1600322.0 84.08394622802734 6081.35595703125 84.0851821899414 3315.840087890625 85.08419799804688 4082.1044921875 85.10125732421875 6947.87890625 86.85491943359375 3254.365234375 89.63665008544922 3534.018798828125 89.84239959716797 3495.474609375 95.04920959472656 4805.4951171875 95.08558654785156 21523.259765625 100.67655944824219 3204.6875 101.10738372802734 29341.712890625 103.50479125976562 3476.662841796875 103.64021301269531 3963.03759765625 104.74531555175781 3610.32568359375 109.10125732421875 5947.5302734375 111.09173583984375 20595.689453125 112.07575988769531 19746.587890625 113.61032104492188 3224.199462890625 124.07606506347656 3374.432861328125 129.10232543945312 1264821.5 129.1077423095703 4247.30322265625 129.1084442138672 5243.36328125 130.08651733398438 5054.8818359375 142.0487823486328 3462.54931640625 142.85887145996094 3313.22021484375 170.08155822753906 4279.31787109375 186.1238250732422 4144.08740234375 187.10768127441406 18563.62890625 193.01451110839844 4007.460205078125 197.034912109375 3277.649658203125 202.541015625 3886.925048828125 204.13429260253906 34833.23828125 230.3812713623047 3840.4853515625 315.638671875 3222.310546875 317.6343688964844 4063.38134765625 322.3107604980469 12176.015625 322.5566711425781 3607.775390625 323.56463623046875 3407.07666015625 349.3216552734375 62911.26171875 350.3046875 3639.239990234375 367.3320617675781 313869.65625 385.34234619140625 4386.9619140625 424.3536682128906 21169.7890625 425.3374938964844 15738.9072265625 431.45745849609375 4361.22412109375 442.3016052246094 7560.2666015625 442.3640441894531 486126.90625 449.6308288574219 3917.076416015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX7Z PEPMASS=415.316705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)23-18(2)21(27)24-19(17-25)22(28)29/h18-19,25H,3-17H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=ZJBMCAILIWAVKK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX7Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX7Z SCANS=2209 ADDUCT=[M+H]+ EXACTMASS=414.30937 FORMULA=C22H42N2O5 SPLASH=splash10-00di-9003000000-b50037575d0343fe3024 MS2_EXPLAINED_INTENSITY=0.9406 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 69571.5625 56.80018997192383 3228.38623046875 57.03351974487305 11403.8505859375 57.069950103759766 27506.64453125 58.065181732177734 6218.7880859375 60.04444885253906 6312.08251953125 61.763729095458984 3217.771240234375 63.413818359375 2810.487060546875 67.0542984008789 11766.6767578125 69.25338745117188 2925.64404296875 70.065185546875 4770.08154296875 71.08556365966797 20408.091796875 74.06006622314453 572053.125 74.63842010498047 2749.899658203125 75.04412078857422 7440.60107421875 76.99237823486328 2819.60595703125 78.67640686035156 2916.75048828125 78.84878540039062 2666.657470703125 81.06991577148438 8945.693359375 83.08551788330078 7969.31591796875 83.24429321289062 2586.159912109375 84.04443359375 10653.181640625 84.18781280517578 3703.560546875 85.10124206542969 8544.2783203125 86.37338256835938 2834.05224609375 93.40045928955078 2674.19677734375 95.08557891845703 12112.044921875 102.0550537109375 5312.0498046875 109.10126495361328 3570.36083984375 112.91427612304688 2659.128662109375 113.07110595703125 3046.96044921875 117.97813415527344 3100.344970703125 119.08555603027344 2868.715087890625 119.73457336425781 2631.272705078125 120.0655746459961 7825.7822265625 121.65596008300781 2634.156982421875 129.37989807128906 3357.2509765625 130.050048828125 5031.0986328125 136.9189453125 2982.59912109375 159.07659912109375 25151.71484375 177.087158203125 17392.880859375 239.23727416992188 4020.74853515625 282.27886962890625 3370.92529296875 294.2793884277344 5025.14990234375 296.2588195800781 6511.50146484375 299.5868835449219 3364.447998046875 300.0609436035156 3216.76904296875 310.2745666503906 9870.7373046875 312.28997802734375 130249.046875 322.2738952636719 16589.759765625 340.2713928222656 4453.30419921875 340.2848205566406 101054.1328125 397.3062744140625 63473.75390625 407.0445556640625 2929.587890625 415.2825012207031 17140.53515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX80 PEPMASS=415.31649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Ser (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)23-18(2)21(27)24-19(17-25)22(28)29/h18-19,25H,3-17H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=ZJBMCAILIWAVKK-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX80 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX80 SCANS=2163 ADDUCT=[M+H]+ EXACTMASS=414.30937 FORMULA=C22H42N2O5 SPLASH=splash10-0aba-9804000000-d0adacf74c4f6c48bc37 MS2_EXPLAINED_INTENSITY=0.824 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.80988693237305 2538.758056640625 53.062313079833984 2749.88427734375 53.2180061340332 2916.976806640625 56.04951477050781 15940.2705078125 56.791351318359375 3013.781494140625 57.069950103759766 12225.6279296875 60.04446029663086 19975.357421875 61.54115676879883 3250.03955078125 62.934757232666016 2872.706787109375 63.024818420410156 3562.76318359375 63.57861328125 2490.698974609375 65.59812927246094 2721.1904296875 67.0543212890625 5236.13916015625 68.3016357421875 2813.3603515625 68.76006317138672 2750.523681640625 69.0447769165039 4550.99658203125 69.7282485961914 2524.9150390625 71.08563995361328 7502.77392578125 73.42680358886719 3487.768310546875 73.81689453125 2684.770263671875 74.06006622314453 39851.2109375 80.88565063476562 2952.6298828125 81.06986236572266 6895.75244140625 84.04442596435547 15319.2451171875 84.25950622558594 2629.304443359375 85.10121154785156 5393.33056640625 88.19184112548828 2716.469482421875 88.67958068847656 2467.389404296875 95.08563232421875 10716.54296875 95.54508972167969 2676.945068359375 98.00328826904297 3393.949462890625 99.45281982421875 2661.650390625 102.05506134033203 21155.580078125 108.9947280883789 3125.455078125 119.08563232421875 5922.11279296875 119.68165588378906 2982.54833984375 120.06564331054688 45688.05859375 121.0696029663086 2867.07275390625 130.0500030517578 28774.234375 159.07647705078125 76711.40625 188.39122009277344 2654.008056640625 189.01498413085938 3559.652587890625 264.17095947265625 3052.364013671875 268.2639465332031 5786.63818359375 279.3205871582031 2745.978759765625 296.2579040527344 3749.96826171875 310.27496337890625 6724.0458984375 326.27001953125 3219.95166015625 397.3063659667969 86945.6640625 415.2819519042969 18423.900390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX81 PEPMASS=429.332062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX81 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX81 SCANS=2388 ADDUCT=[M+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9103100000-05b13bdb6d6db5cfda0c MS2_EXPLAINED_INTENSITY=0.8792 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0542106628418 3898.431396484375 56.04951095581055 72581.7890625 57.03351974487305 7844.1103515625 57.069923400878906 30066.927734375 57.47026824951172 2777.11962890625 58.06513977050781 9295.35546875 58.2955322265625 3088.71533203125 58.72473907470703 3053.23779296875 58.96337890625 2522.953125 59.304473876953125 2721.89794921875 67.05426788330078 8135.10009765625 69.06991577148438 4200.06005859375 70.06515502929688 34013.6875 70.80399322509766 2783.748046875 71.08554077148438 16031.6513671875 74.06004333496094 597333.125 74.06275177001953 3916.527587890625 75.04401397705078 3166.033203125 76.45195770263672 3150.785888671875 76.62184143066406 3057.190673828125 77.84805297851562 2738.85888671875 78.26526641845703 2958.351318359375 81.06991577148438 5213.98876953125 83.08552551269531 3335.010986328125 84.04438781738281 8308.4658203125 84.0562973022461 2697.99853515625 84.0807876586914 55771.203125 85.10115814208984 10358.6552734375 88.03937530517578 3020.202880859375 90.0534439086914 2937.926513671875 90.05496215820312 17482.466796875 94.24967956542969 3256.06494140625 94.82174682617188 2855.9990234375 95.08555603027344 9733.673828125 102.05499267578125 6429.96337890625 104.38219451904297 3080.310791015625 107.47929382324219 2752.83642578125 109.10130310058594 3471.474365234375 110.58760070800781 3085.973876953125 112.08683013916016 6407.76220703125 115.66954803466797 3306.082763671875 116.0706787109375 9266.166015625 120.06566619873047 26346.447265625 122.05834197998047 2897.681640625 129.10238647460938 16929.15234375 130.04994201660156 11947.0 133.5235137939453 2659.52978515625 139.4176025390625 2771.068359375 158.09251403808594 5346.90478515625 162.58071899414062 2713.39306640625 163.99342346191406 3419.39453125 169.874755859375 3174.541748046875 173.0922393798828 21002.158203125 175.11898803710938 10360.8701171875 191.1026153564453 12061.873046875 232.6339874267578 3294.509765625 239.23712158203125 6413.0166015625 282.2789306640625 6326.64501953125 294.27874755859375 3126.093505859375 296.2585754394531 8232.45703125 301.2234802246094 9093.5126953125 310.2746887207031 13235.8203125 312.28985595703125 137518.75 312.3018493652344 4676.91357421875 322.2740478515625 14171.4169921875 331.1114807128906 2665.087646484375 335.1048889160156 3058.109130859375 340.2847595214844 132761.859375 371.2017517089844 3093.085205078125 373.5349426269531 2859.603271484375 395.4049377441406 2747.884033203125 411.32159423828125 55425.64453125 422.7502746582031 3359.079345703125 429.2995910644531 6030.37548828125 429.3183898925781 96226.984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX82 PEPMASS=411.321599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Thr (known isomers: 3; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)24-18(2)22(28)25-21(19(3)26)23(29)30/h18-19,21,26H,4-17H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t18-,19+,21-/m0/s1 INCHIAUX=DUCRXLNNGMMOKA-ZVDOUQERSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX82 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX82 SCANS=2516 ADDUCT=[M-H2O+H]+ EXACTMASS=428.32502 FORMULA=C23H44N2O5 SPLASH=splash10-00di-9001000000-58de192ec495c35e7abe MS2_EXPLAINED_INTENSITY=0.9085 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.6956901550293 3666.622802734375 53.661094665527344 3615.53857421875 55.054168701171875 3563.1669921875 57.06996536254883 20691.283203125 57.129756927490234 4115.4228515625 60.80782699584961 3208.090087890625 61.57008743286133 3639.829833984375 61.825782775878906 3544.058349609375 67.0542221069336 5596.51416015625 67.95604705810547 4159.5869140625 68.04947662353516 4148.3232421875 70.06005096435547 3676.10986328125 70.06158447265625 3966.57666015625 70.06217193603516 3714.823974609375 70.06513214111328 1578181.875 70.06755065917969 12147.0234375 70.06930541992188 3773.51953125 71.08556365966797 7192.46240234375 79.05411529541016 4677.61328125 81.06986999511719 12467.1171875 81.37928771972656 4047.91162109375 81.52875518798828 3683.397705078125 84.08082580566406 14477.5537109375 84.30944061279297 3768.252685546875 85.08415985107422 6092.296875 85.10115051269531 5826.16845703125 86.09650421142578 4047.12109375 86.79071044921875 4147.35009765625 93.04478454589844 4120.31103515625 94.0787124633789 3464.692626953125 95.08554077148438 6972.31591796875 98.09652709960938 7386.96142578125 108.44820404052734 4265.60986328125 109.10127258300781 4786.70751953125 110.07130432128906 29224.30078125 111.07463836669922 9871.9560546875 116.63013458251953 3209.52880859375 123.87025451660156 3178.38525390625 124.40022277832031 3320.632568359375 125.65105438232422 3629.9296875 129.1023712158203 5327.4306640625 134.10525512695312 3284.628173828125 139.51573181152344 3734.03662109375 156.07681274414062 21205.3828125 157.08009338378906 5185.66748046875 163.925537109375 3732.6298828125 173.09210205078125 58026.93359375 204.9344024658203 4293.00927734375 308.2835388183594 8802.798828125 308.29498291015625 210679.84375 336.2899475097656 115250.2890625 336.2998352050781 2084.39306640625 337.4144287109375 3788.564697265625 411.22259521484375 4629.40478515625 411.2805480957031 7765.65380859375 411.3226623535156 11414.8662109375 411.3621520996094 28883.068359375 417.87799072265625 3745.04248046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX83 PEPMASS=514.364014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C30H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(34)32-23(2)29(35)33-27(30(36)37)21-24-22-31-26-19-17-16-18-25(24)26/h16-19,22-23,27,31H,3-15,20-21H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t23-,27-/m0/s1 INCHIAUX=QQOWMKCNBJOCJX-HOFKKMOUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX83 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX83 SCANS=2832 ADDUCT=[M+H]+ EXACTMASS=513.35666 FORMULA=C30H47N3O4 SPLASH=splash10-0a4i-1901000000-01a18d208ab017c7faa3 MS2_EXPLAINED_INTENSITY=0.8414 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.12727737426758 3044.821044921875 57.06997299194336 3098.5947265625 59.990272521972656 2609.90576171875 60.288787841796875 3148.8359375 60.580848693847656 2846.583251953125 62.34795379638672 2635.146240234375 62.38467788696289 3277.2958984375 63.882957458496094 2797.24072265625 65.90748596191406 2665.909912109375 68.34345245361328 3425.20166015625 71.08555603027344 4970.087890625 81.55342102050781 2760.976806640625 84.08086395263672 9084.056640625 87.0441665649414 3742.70849609375 89.0597915649414 4551.9345703125 90.06314849853516 3686.143310546875 91.49484252929688 2894.702392578125 95.08566284179688 4147.30126953125 97.23673248291016 2774.585693359375 99.75243377685547 2545.014892578125 103.87890625 2810.87744140625 105.07001495361328 13422.1044921875 106.0733642578125 4027.55029296875 106.2535400390625 2814.4892578125 108.5556640625 2960.7197265625 108.97605895996094 2666.938720703125 115.05436706542969 6382.0732421875 117.05745697021484 6092.82958984375 118.06544494628906 3382.783447265625 118.70450592041016 2981.488037109375 121.0647964477539 4668.95703125 124.40586853027344 3227.38232421875 125.06133270263672 3451.7958984375 127.7753677368164 2882.166259765625 129.1023712158203 7353.185546875 130.0652618408203 40188.4453125 132.08090209960938 70290.296875 133.0859832763672 7631.87158203125 135.11135864257812 2983.3486328125 142.06524658203125 20004.1015625 144.08078002929688 6698.955078125 145.6728515625 2600.233154296875 146.06015014648438 11749.38671875 148.595947265625 2881.942626953125 154.96388244628906 2796.113525390625 159.09176635742188 228497.421875 159.69100952148438 3567.2001953125 160.07594299316406 8590.626953125 162.3793182373047 2852.704833984375 165.39459228515625 3192.890869140625 167.99819946289062 2932.10791015625 169.076171875 10715.98828125 170.06016540527344 16788.29296875 170.6469268798828 2845.843505859375 177.44033813476562 2735.79052734375 182.0843048095703 3316.08447265625 187.08670043945312 29581.876953125 188.07090759277344 9705.6787109375 196.2999267578125 2745.576171875 196.92483520507812 2832.453857421875 212.69801330566406 3467.72021484375 224.24386596679688 2663.11279296875 259.1081848144531 3572.616455078125 276.13482666015625 3345.905517578125 292.0098876953125 2943.203125 321.97247314453125 3047.485595703125 379.3113708496094 4053.419189453125 397.321533203125 60774.5703125 402.49371337890625 2654.02294921875 405.31976318359375 2719.02294921875 425.3165588378906 43228.4140625 436.276611328125 3368.18603515625 463.9603576660156 3440.204833984375 478.0143737792969 3471.179931640625 496.3531494140625 3411.259033203125 514.3325805664062 3465.860107421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX84 PEPMASS=491.347961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX84 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX84 SCANS=2398 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-0019-2901000000-205de32d6378565f33c8 MS2_EXPLAINED_INTENSITY=0.9232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 6312.96044921875 61.23090362548828 2846.40478515625 65.69440460205078 3333.3701171875 70.06517791748047 74514.515625 71.08562469482422 4412.78955078125 76.4291000366211 3057.549072265625 87.04415893554688 4146.49755859375 89.059814453125 9550.20703125 91.05428314208984 62536.0390625 95.04914093017578 13419.341796875 105.06996154785156 42673.6484375 109.06505584716797 4161.03955078125 110.0713882446289 17165.302734375 118.06525421142578 3367.4453125 119.04928588867188 44731.4375 121.0650634765625 10237.9638671875 123.04420471191406 37339.80078125 125.3318099975586 3092.26708984375 133.08615112304688 10606.091796875 136.07583618164062 263332.59375 136.07937622070312 5843.087890625 147.04432678222656 11278.1220703125 147.0805206298828 3109.521240234375 150.6285400390625 3267.19775390625 156.07675170898438 3756.39013671875 165.05471801757812 41313.30859375 182.08132934570312 141164.671875 201.77256774902344 2879.9287109375 202.36209106445312 3075.69287109375 207.43580627441406 2699.480224609375 235.315673828125 2928.064697265625 253.1184844970703 5665.5517578125 282.2796630859375 6998.4677734375 305.205810546875 3400.00439453125 308.29534912109375 6915.36669921875 310.2745666503906 51852.17578125 336.29010009765625 4864.841796875 374.3056945800781 14829.1923828125 402.3005065917969 7922.271484375 413.3666687011719 3083.662841796875 491.35986328125 24501.341796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX85 PEPMASS=491.3479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX85 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX85 SCANS=2729 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-02mi-4900000000-2bf65c493606af9b81c4 MS2_EXPLAINED_INTENSITY=0.9426 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.20265579223633 3006.70654296875 57.06986999511719 10070.2119140625 60.044437408447266 226908.3125 60.88958740234375 2896.591796875 67.05422973632812 4666.0908203125 70.06514739990234 5336.92822265625 71.08560943603516 7052.912109375 72.32080078125 2829.372314453125 73.02849578857422 3670.660400390625 79.05427551269531 6430.7734375 81.0698471069336 3375.823974609375 84.08070373535156 3418.117431640625 87.0553207397461 3715.389404296875 87.61004638671875 2863.890869140625 88.86677551269531 3353.45849609375 89.05974578857422 13869.703125 89.8472900390625 2742.030517578125 91.05425262451172 8392.5322265625 93.06990051269531 7103.35693359375 93.68553924560547 2711.895263671875 94.59228515625 3181.884765625 95.08563995361328 3636.8974609375 103.0542984008789 26379.88671875 105.06990051269531 39213.0859375 106.07321166992188 3968.222412109375 107.04927825927734 6392.22802734375 107.08190155029297 3085.078369140625 110.07135009765625 3855.09326171875 120.0809097290039 384921.46875 121.06488037109375 7271.2001953125 121.08433532714844 4481.7431640625 131.0493927001953 6742.24951171875 144.0808563232422 12936.98046875 145.0652618408203 3171.787841796875 146.0598602294922 2956.9033203125 166.08633422851562 219703.265625 166.09103393554688 4635.76416015625 177.11215209960938 4995.89453125 189.1023406982422 4081.0498046875 205.22109985351562 2760.9951171875 207.1130828857422 6476.7744140625 227.3867950439453 2934.787841796875 227.4180145263672 3159.64404296875 235.1077117919922 4988.4140625 252.2196807861328 3143.41357421875 253.11851501464844 7134.6865234375 280.2643737792969 3242.514892578125 282.13140869140625 2853.798095703125 287.83477783203125 2876.18115234375 296.25823974609375 4279.8759765625 298.274169921875 13612.28125 300.22576904296875 3483.0576171875 315.3178405761719 3434.76123046875 326.26922607421875 44333.421875 428.43218994140625 3554.109130859375 442.6682434082031 2830.593994140625 465.9463806152344 2966.306884765625 473.3373107910156 35602.4140625 485.158935546875 2733.916259765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX86 PEPMASS=491.347931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX86 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX86 SCANS=2804 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-00di-1900000000-12d9d569ed06b0f12fe6 MS2_EXPLAINED_INTENSITY=0.9106 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.66579818725586 3151.007080078125 57.06989288330078 4587.462890625 60.04444122314453 24273.564453125 67.05426788330078 3614.145263671875 70.40689849853516 2815.57568359375 70.42158508300781 2839.50048828125 71.08552551269531 3080.732421875 73.02845764160156 3791.40087890625 89.05972290039062 13953.6728515625 91.05422973632812 6189.25634765625 92.30584716796875 2703.55029296875 93.06986999511719 7115.68994140625 95.04920959472656 5553.86669921875 103.05422973632812 29907.181640625 104.00791931152344 2762.969482421875 105.06989288330078 43416.27734375 106.0499038696289 8333.4072265625 107.12922668457031 2952.045654296875 110.07125091552734 4269.3505859375 110.25275421142578 3237.520751953125 112.4478530883789 2829.8466796875 114.22882843017578 3395.624267578125 116.88121795654297 3004.830322265625 118.58934783935547 2673.032470703125 120.08086395263672 534344.625 121.0649185180664 7651.4140625 133.08612060546875 9333.73828125 154.48736572265625 2766.67333984375 166.08628845214844 21529.986328125 176.14768981933594 2769.6904296875 177.1121368408203 3980.604736328125 180.7312774658203 2922.40673828125 182.24740600585938 3136.2529296875 195.67323303222656 2965.483154296875 212.23348999023438 2977.97021484375 231.96783447265625 2749.576416015625 233.75222778320312 2888.508544921875 235.10797119140625 11581.5390625 238.872314453125 2578.78759765625 253.11904907226562 2673.440673828125 268.89556884765625 2732.444091796875 326.2686767578125 3393.714111328125 347.64923095703125 2998.29736328125 358.2496643066406 3098.1640625 358.31048583984375 20737.30859375 383.8324279785156 2919.87548828125 386.3052062988281 17509.3046875 403.3940734863281 2818.54931640625 456.03204345703125 3246.982666015625 473.3374328613281 26249.54296875 506.38189697265625 3040.35009765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX87 PEPMASS=491.348175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Tyr (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)29-22(2)27(33)30-25(28(34)35)21-23-17-19-24(31)20-18-23/h17-20,22,25,31H,3-16,21H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t22-,25-/m0/s1 INCHIAUX=SQDOCRPNIKCQKS-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX87 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX87 SCANS=2348 ADDUCT=[M+H]+ EXACTMASS=490.34067 FORMULA=C28H46N2O5 SPLASH=splash10-000i-2901000000-a32adf95ea52c4dfe929 MS2_EXPLAINED_INTENSITY=0.9319 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.64376449584961 3121.40673828125 54.5955924987793 4198.28955078125 55.620811462402344 3592.7666015625 57.06993103027344 15837.63671875 58.730953216552734 3106.304931640625 59.79618453979492 2628.889404296875 62.267791748046875 2875.824462890625 64.13363647460938 3049.24755859375 67.05429077148438 3075.15087890625 70.065185546875 143589.96875 71.08561706542969 5977.8203125 73.21649932861328 3370.490234375 81.14472198486328 3050.81396484375 89.0597915649414 16764.58203125 90.0550537109375 7981.3505859375 91.05429077148438 301573.59375 91.0557861328125 2622.53759765625 95.0856704711914 5493.79736328125 105.06993865966797 39513.8515625 107.04917907714844 4929.93310546875 109.06488800048828 7699.60498046875 110.07141876220703 22531.841796875 112.10647583007812 3489.537353515625 118.06523132324219 11808.8203125 119.04930877685547 194387.984375 121.06493377685547 12249.623046875 133.08602905273438 8309.9150390625 136.0650177001953 3421.0205078125 136.06890869140625 4503.0849609375 136.06968688964844 3333.8955078125 136.07579040527344 1290952.375 136.0825958251953 5556.53857421875 136.33370971679688 3344.72607421875 137.07916259765625 6550.56103515625 138.4845733642578 2800.302978515625 148.06068420410156 3640.80517578125 153.201416015625 3117.422119140625 156.07704162597656 5711.17138671875 181.4234161376953 3556.6552734375 188.0921173095703 3493.861083984375 227.3870086669922 3001.9755859375 231.79611206054688 2978.241455078125 253.1183319091797 9228.927734375 308.2952880859375 10554.9365234375 336.2898254394531 10475.640625 365.1872863769531 3264.704345703125 369.7588806152344 3022.364013671875 374.3056640625 159365.765625 375.3099670410156 3868.92333984375 402.300537109375 59232.0859375 431.0802001953125 2907.36572265625 491.3595886230469 68232.421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX88 PEPMASS=427.352918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX88 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX88 SCANS=3031 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-000i-9001000000-24cd9278c3079b71bbcb MS2_EXPLAINED_INTENSITY=0.9519 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.318389892578125 3724.117919921875 52.54426574707031 4062.117431640625 52.73535919189453 4044.847412109375 55.05427551269531 19458.04296875 57.057456970214844 3668.3935546875 57.069950103759766 29507.990234375 58.06521987915039 4548.86083984375 64.9007797241211 4005.9619140625 65.56172943115234 3427.7880859375 67.0543212890625 9466.8212890625 69.0699462890625 105814.796875 69.95303344726562 3758.104736328125 71.08561706542969 18954.478515625 72.0808334350586 277577.40625 73.18859100341797 4343.93212890625 73.65003204345703 3788.98876953125 78.04240417480469 3645.377197265625 78.95855712890625 4134.1728515625 81.06995391845703 9288.98828125 82.24415588378906 4303.69677734375 83.08552551269531 5963.771484375 83.67341613769531 3670.451171875 85.10120391845703 12798.533203125 86.09333038330078 6216.015625 86.09644317626953 1556094.75 86.09980010986328 8484.345703125 86.18436431884766 3980.674072265625 88.9380874633789 3585.78857421875 95.0855484008789 10207.560546875 110.07149505615234 6834.74755859375 113.8017807006836 3798.58935546875 118.08641815185547 9472.314453125 119.32218170166016 4023.493896484375 121.10130310058594 4121.6376953125 121.45449829101562 3917.647705078125 122.45355987548828 3859.509765625 123.11677551269531 3361.029052734375 126.77424621582031 4119.08544921875 127.86918640136719 3587.218505859375 132.10203552246094 21731.345703125 132.78570556640625 3619.97998046875 135.64453125 3610.859619140625 140.7056121826172 4250.7978515625 142.15472412109375 3677.60595703125 143.11817932128906 5247.4833984375 143.51144409179688 3419.133544921875 151.48193359375 4039.85986328125 157.83937072753906 3494.227294921875 185.1173553466797 7170.39404296875 189.12351989746094 15950.3623046875 203.12815856933594 12608.4462890625 206.81973266601562 4038.329833984375 227.1143798828125 3814.289306640625 282.2793273925781 7564.72509765625 296.25872802734375 6787.59423828125 310.2741394042969 11715.9677734375 310.31060791015625 22569.1484375 324.3263854980469 218994.265625 325.2113952636719 3807.468994140625 338.3053894042969 20061.59375 352.32135009765625 128510.9453125 437.563720703125 4028.214599609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX89 PEPMASS=427.353056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ala-Val (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)25-20(4)23(28)26-22(19(2)3)24(29)30/h19-20,22H,5-18H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t20-,22-/m0/s1 INCHIAUX=LFXIRCKIQVIADC-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX89 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX89 SCANS=2931 ADDUCT=[M+H]+ EXACTMASS=426.34576 FORMULA=C24H46N2O4 SPLASH=splash10-0019-9511000000-e0770d8b43206e05a41b MS2_EXPLAINED_INTENSITY=0.9596 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.86252212524414 5831.220703125 52.9359130859375 6330.5126953125 55.0178108215332 6640.884765625 55.0543212890625 32323.21875 56.56098175048828 5808.34765625 57.0699348449707 114561.40625 58.5513801574707 6923.5771484375 58.976051330566406 6479.90869140625 59.69843292236328 6137.60205078125 67.05428314208984 33634.0 67.19722747802734 6744.30126953125 68.30289459228516 6177.54931640625 69.06995391845703 53538.47265625 71.08558654785156 71892.4921875 71.88232421875 6236.42138671875 72.08082580566406 314500.15625 72.7116470336914 5781.64892578125 74.99471282958984 6210.17431640625 75.05535125732422 18129.552734375 77.2010269165039 6929.3583984375 77.21573638916016 6145.3310546875 81.06993865966797 34342.76171875 83.08558654785156 16560.986328125 83.44009399414062 7262.72607421875 85.10126495361328 44076.84375 86.09647369384766 1063994.625 90.97895050048828 6015.60107421875 94.45211791992188 5838.7509765625 95.04903411865234 6854.267578125 95.08562469482422 56397.3125 97.10124206542969 11752.27734375 100.9518814086914 6363.1337890625 109.1013412475586 20071.9921875 118.0864028930664 168319.890625 118.08858489990234 3690.64111328125 123.11698913574219 11552.0107421875 125.84295654296875 5875.81396484375 130.2921600341797 6033.17919921875 132.10203552246094 599105.875 136.5059356689453 6154.4853515625 137.13272094726562 7149.654296875 143.11802673339844 152062.359375 171.11288452148438 25104.955078125 173.05609130859375 6137.15673828125 184.02989196777344 6867.67431640625 189.1234893798828 89722.75 203.12789916992188 7856.2509765625 207.77725219726562 6086.0107421875 213.1383056640625 6513.20654296875 223.162353515625 5663.859375 237.14195251464844 6694.4072265625 239.23719787597656 50693.83984375 242.7157440185547 7534.58349609375 257.2474060058594 8471.130859375 268.26373291015625 55221.62109375 282.2791442871094 44556.70703125 296.2585754394531 149911.375 310.2742614746094 221873.078125 365.26116943359375 6061.01123046875 409.3442077636719 6234.69384765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8A PEPMASS=527.39143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asn (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C26H50N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(34)31-20(16-15-18-30-26(28)29)24(35)32-21(25(36)37)19-22(27)33/h20-21H,2-19H2,1H3,(H2,27,33)(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t20-,21-/m0/s1 INCHIAUX=NHQZTEZMFZHDFB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8A SCANS=1468 ADDUCT=[M+H]+ EXACTMASS=526.38427 FORMULA=C26H50N6O5 SPLASH=splash10-004i-7400090000-9fea2393ede56dbcd7e8 MS2_EXPLAINED_INTENSITY=0.5802 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 23975.255859375 58.06511306762695 4593.99365234375 58.599220275878906 37859.609375 59.060367584228516 2858.1708984375 59.70458221435547 2949.052490234375 60.0556640625 19599.376953125 60.32302474975586 2984.658203125 63.73245620727539 3506.87744140625 67.05424499511719 8921.705078125 68.04949951171875 4726.20068359375 69.0699234008789 4947.34326171875 70.02873992919922 18385.8984375 70.06513977050781 334566.15625 70.06666564941406 5334.88671875 70.06689453125 3894.9267578125 71.04916381835938 27104.884765625 71.08552551269531 21433.841796875 72.0807876586914 29188.212890625 72.30618286132812 2940.88525390625 74.02368927001953 5989.5771484375 81.06983947753906 14374.5673828125 82.0651626586914 3492.031005859375 83.08549499511719 5129.5517578125 84.08059692382812 3068.947021484375 85.0760269165039 4074.103515625 85.10118103027344 8593.9208984375 87.05529022216797 67437.2421875 88.0392837524414 25165.458984375 88.07569122314453 7303.4306640625 89.0597915649414 3550.679443359375 95.0604019165039 37708.97265625 95.0855712890625 20717.69921875 97.03971099853516 3516.034912109375 97.07605743408203 28621.205078125 98.02369689941406 6021.73193359375 98.0602035522461 5752.01416015625 105.74224090576172 2933.410400390625 109.10112762451172 4932.18994140625 110.0714111328125 7765.9716796875 112.08702087402344 83779.0625 113.07107543945312 6890.11865234375 114.10261535644531 25478.158203125 115.08670806884766 51663.67578125 116.0344009399414 3652.4296875 116.0707015991211 29205.60546875 121.06490325927734 5506.4365234375 122.19690704345703 2871.850341796875 123.11692810058594 4136.19140625 128.11280822753906 2948.503173828125 128.7162322998047 2971.703125 130.09756469726562 26821.666015625 130.3780059814453 2928.638427734375 133.06080627441406 12546.7314453125 140.08172607421875 7055.3408203125 141.06591796875 5266.56640625 150.05490112304688 7365.85693359375 151.08673095703125 5497.09326171875 152.0706329345703 4309.341796875 157.10842895507812 4505.3193359375 157.8275604248047 3175.467041015625 158.09246826171875 40088.2421875 175.1147003173828 3487.64990234375 175.1190948486328 41562.80078125 193.90921020507812 3254.56298828125 196.06051635742188 12548.4873046875 196.0715789794922 15152.697265625 209.10353088378906 4315.64404296875 212.1031036376953 4020.34912109375 213.0869140625 8340.4814453125 238.08230590820312 7807.94140625 255.1087646484375 8157.4189453125 256.26385498046875 21170.27734375 258.27923583984375 14867.7529296875 270.3157958984375 18417.54296875 275.061767578125 2841.62451171875 313.8150329589844 2988.802001953125 316.0980529785156 3172.72412109375 353.27972412109375 3892.191650390625 354.3001708984375 6243.25146484375 376.0829162597656 2978.134521484375 378.3121643066406 3857.854248046875 395.3381652832031 18084.0546875 413.34881591796875 37348.91796875 438.38055419921875 5238.17138671875 492.3538513183594 3958.5947265625 509.381103515625 5793.83154296875 510.3649597167969 48832.55078125 527.3916625976562 867307.875 528.3947143554688 13415.5322265625 557.010009765625 3246.953369140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8B PEPMASS=528.375488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C26H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)30-20(16-15-18-29-26(27)28)24(35)31-21(25(36)37)19-23(33)34/h20-21H,2-19H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)(H4,27,28,29)/t20-,21-/m0/s1 INCHIAUX=NIWKTYHIRMPMMB-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8B SCANS=1567 ADDUCT=[M+H]+ EXACTMASS=527.36828 FORMULA=C26H49N5O6 SPLASH=splash10-004i-7400090000-f34ecc6c33f8d2e25003 MS2_EXPLAINED_INTENSITY=0.5491 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069942474365234 20036.7734375 57.58395004272461 2776.7841796875 58.708560943603516 35444.94140625 58.710750579833984 4044.770751953125 60.0556640625 26995.9921875 63.54935836791992 4235.17724609375 64.7391357421875 3315.922607421875 67.05426025390625 10468.8798828125 70.02881622314453 3787.181884765625 70.06517791748047 352674.125 70.5855712890625 3133.35400390625 71.0491943359375 18115.33203125 71.06852722167969 5455.93212890625 71.08555603027344 22152.470703125 72.08084869384766 32463.591796875 81.06983947753906 8961.697265625 83.08561706542969 2908.596923828125 84.08084869384766 3172.38134765625 85.07612609863281 4958.0146484375 85.10124969482422 8401.79296875 88.03939056396484 48759.72265625 88.07571411132812 5468.87451171875 89.0597152709961 8666.5478515625 94.49060821533203 4446.63818359375 94.62972259521484 2824.917236328125 95.06046295166016 33077.890625 95.0855712890625 13037.123046875 96.13502502441406 3256.937255859375 97.07608032226562 23132.427734375 98.06008911132812 7472.1298828125 105.07000732421875 5822.99462890625 105.925537109375 2809.776123046875 109.10111236572266 5964.259765625 110.07137298583984 4112.43310546875 112.08708953857422 104378.671875 113.07102966308594 7768.38134765625 114.1026611328125 20025.96484375 115.08672332763672 44318.71875 116.07078552246094 36450.7109375 117.62206268310547 3078.8388671875 119.1422119140625 3632.868896484375 122.13664245605469 2763.553955078125 124.07586669921875 4539.2783203125 129.29722595214844 2853.224365234375 130.0976104736328 27263.40234375 133.08621215820312 4360.00390625 134.04498291015625 3736.103759765625 134.2815399169922 3652.494384765625 140.0819549560547 4375.17431640625 141.85342407226562 2858.323974609375 158.09249877929688 35499.49609375 158.29736328125 2884.781494140625 168.06570434570312 4246.83056640625 170.0814666748047 2973.55224609375 171.90274047851562 3245.041259765625 175.11460876464844 4255.7236328125 175.1190643310547 46000.7109375 194.04275512695312 2812.56103515625 196.060546875 6302.3115234375 196.0717315673828 6555.99462890625 208.5245361328125 2875.75439453125 230.1138153076172 6737.185546875 231.09765625 3430.771240234375 256.09295654296875 3347.22119140625 256.2637634277344 16505.265625 273.119384765625 12241.814453125 290.14593505859375 3485.11962890625 293.892822265625 2862.00732421875 296.33660888671875 3067.999755859375 329.3302307128906 2665.066162109375 331.3393859863281 3125.85693359375 335.3061218261719 3247.798583984375 353.3159484863281 3739.94775390625 354.2622985839844 4539.87109375 354.3003845214844 5557.240234375 371.2279357910156 3220.65625 378.3120422363281 9223.0634765625 395.3381652832031 28910.138671875 413.3490905761719 22805.248046875 506.4388427734375 2919.693603515625 528.3754272460938 769508.1875 528.3951416015625 55733.734375 529.3790283203125 13112.380859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8C PEPMASS=542.391174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C27H51N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(33)31-21(16-15-20-30-27(28)29)25(36)32-22(26(37)38)18-19-24(34)35/h21-22H,2-20H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)(H4,28,29,30)/t21-,22-/m0/s1 INCHIAUX=SHEJZPREWIOVIY-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8C SCANS=1547 ADDUCT=[M+H]+ EXACTMASS=541.38393 FORMULA=C27H51N5O6 SPLASH=splash10-0006-7400090000-053fd15f191657ea963e MS2_EXPLAINED_INTENSITY=0.5805 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055686950683594 73126.796875 60.26585006713867 74754.734375 60.26804733276367 5884.2451171875 64.01068878173828 4571.41943359375 67.05428314208984 25203.53515625 68.049560546875 11459.7783203125 69.06993103027344 9399.685546875 70.0651626586914 742312.1875 71.04920196533203 44550.1328125 71.06851959228516 8582.2548828125 71.08560180664062 38062.02734375 72.08082580566406 65574.546875 73.89217376708984 4257.34228515625 74.0237045288086 5400.9775390625 74.0799331665039 4131.4951171875 78.85968780517578 3995.6123046875 81.06993865966797 20668.619140625 82.06525421142578 5192.30224609375 83.06039428710938 11151.6064453125 83.08566284179688 6894.4580078125 84.04442596435547 267472.25 84.08082580566406 34583.8828125 85.02845764160156 15097.3505859375 85.0477294921875 5407.57958984375 85.0760269165039 13078.1376953125 85.08422088623047 4742.587890625 85.1012191772461 21356.806640625 88.07569885253906 12035.9072265625 93.06987762451172 4204.0966796875 95.0604476928711 72377.7421875 95.08555603027344 18844.423828125 97.07610321044922 46543.03515625 97.10122680664062 6718.322265625 98.0601577758789 28165.427734375 100.7636489868164 3661.965087890625 101.07101440429688 4989.22705078125 102.0550537109375 149224.140625 105.06989288330078 15105.1884765625 109.10124206542969 12417.90234375 112.0870590209961 205726.515625 113.0710678100586 14314.81640625 113.09030151367188 5432.017578125 114.1026840209961 47305.12890625 115.08673858642578 87784.203125 116.07077026367188 129114.3828125 129.10238647460938 4828.06591796875 129.177490234375 4281.84375 130.050048828125 22977.40625 130.09764099121094 46645.546875 133.09707641601562 4957.9814453125 134.7298126220703 3623.285400390625 140.0819854736328 13725.5146484375 141.0658721923828 5681.87744140625 148.06051635742188 16456.48046875 154.0612335205078 12013.4462890625 157.10845947265625 7573.748046875 158.09251403808594 80542.9765625 162.3106231689453 3821.11181640625 167.7376708984375 3595.333251953125 172.07186889648438 4650.8759765625 175.1190948486328 120833.8515625 181.09698486328125 7442.36572265625 191.4412841796875 4038.90380859375 224.1033477783203 7184.0087890625 227.10272216796875 11204.591796875 227.38548278808594 6449.2802734375 241.12957763671875 7669.685546875 244.12921142578125 7830.57080078125 244.85397338867188 4336.228515625 245.11294555664062 4813.6201171875 251.2140655517578 4539.0322265625 252.09814453125 6342.12744140625 256.2638244628906 37335.9296875 258.056640625 3805.886474609375 269.1243896484375 9301.326171875 270.1076354980469 4757.58935546875 284.2598876953125 4202.025390625 287.13531494140625 22919.240234375 353.31622314453125 6718.40966796875 354.3013610839844 17896.69140625 368.2789001464844 7427.6201171875 370.1362609863281 4175.5322265625 378.31158447265625 13467.025390625 395.3384094238281 38057.12890625 396.3221435546875 8694.6728515625 396.34088134765625 3568.890380859375 413.348876953125 63383.54296875 414.35137939453125 4825.0048828125 472.5423889160156 4216.9580078125 524.3799438476562 10977.544921875 542.3909912109375 1857642.5 542.4466552734375 58643.59765625 543.394287109375 37657.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8D PEPMASS=541.40713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C27H52N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(35)32-21(16-15-20-31-27(29)30)25(36)33-22(26(37)38)18-19-23(28)34/h21-22H,2-20H2,1H3,(H2,28,34)(H,32,35)(H,33,36)(H,37,38)(H4,29,30,31)/t21-,22-/m0/s1 INCHIAUX=AFQIDSHRALAFKX-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8D SCANS=1446 ADDUCT=[M+H]+ EXACTMASS=540.39992 FORMULA=C27H52N6O5 SPLASH=splash10-0006-8400090000-29fff8eda99033c92b3c MS2_EXPLAINED_INTENSITY=0.5883 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05563735961914 56288.40625 60.156517028808594 68677.578125 60.16054916381836 8350.931640625 60.832054138183594 4070.3388671875 62.466487884521484 4079.30712890625 67.05424499511719 19298.6171875 68.0494384765625 6265.76123046875 68.58688354492188 3854.561767578125 69.06993103027344 8353.951171875 69.28282165527344 3685.22216796875 70.06513977050781 672618.6875 70.28736877441406 4004.016357421875 70.46298217773438 4364.94482421875 70.57636260986328 3696.65771484375 71.04917907714844 39910.4765625 71.08554077148438 30304.712890625 72.04182434082031 3762.779052734375 72.080810546875 48666.23046875 74.02371215820312 6833.0 76.62385559082031 3692.204345703125 81.06986999511719 17984.552734375 83.0604019165039 65066.6015625 83.0855484008789 13855.919921875 84.04440307617188 316955.125 84.0807876586914 100004.3359375 85.02843475341797 7112.12353515625 85.07606506347656 13551.7802734375 85.1011962890625 10794.494140625 87.1269302368164 3603.595458984375 88.07571411132812 14409.515625 95.0604248046875 53646.62890625 95.08557891845703 26612.541015625 96.31748962402344 3867.57080078125 97.07605743408203 44079.87890625 98.06004333496094 22764.646484375 101.07103729248047 44697.64453125 102.0550537109375 11302.22265625 108.5739974975586 3763.400634765625 109.10128784179688 8612.2412109375 112.0870132446289 176195.1875 113.07103729248047 13554.4404296875 114.10269927978516 55818.93359375 115.08670043945312 94236.7890625 116.07073211669922 112062.890625 116.7857437133789 4100.134765625 119.97894287109375 3742.17333984375 128.248046875 4170.77587890625 129.10227966308594 24322.759765625 130.04998779296875 88190.046875 130.09756469726562 49168.453125 132.52345275878906 3746.328125 133.09730529785156 5896.55859375 140.08193969726562 15326.9873046875 141.06593322753906 4524.20654296875 147.0764617919922 39912.7265625 154.0612030029297 15603.73828125 157.1083526611328 8300.4072265625 158.06565856933594 3541.528564453125 158.09249877929688 101854.8828125 163.0865478515625 3948.925048828125 175.11900329589844 107089.859375 175.12391662597656 4359.65185546875 181.0971221923828 9644.412109375 193.5285186767578 4001.5380859375 224.10317993164062 5832.662109375 226.11947631835938 4867.033203125 227.1027374267578 9818.2548828125 228.0926055908203 3985.13037109375 241.12965393066406 5052.29345703125 242.69371032714844 3663.78173828125 251.11459350585938 5617.76171875 252.09796142578125 6856.82080078125 256.2636413574219 103728.25 269.1240234375 9396.83203125 270.40814208984375 4266.84716796875 286.1512145996094 13565.0302734375 317.2166442871094 5159.7724609375 323.0494384765625 4124.18359375 346.74322509765625 4246.19384765625 350.31683349609375 5430.47705078125 353.316650390625 6875.47216796875 354.30010986328125 15944.7021484375 367.29632568359375 11431.328125 395.33819580078125 41257.88671875 396.32244873046875 10293.84765625 413.3487548828125 63272.6484375 416.3376159667969 5176.5498046875 460.45794677734375 3908.168212890625 486.827880859375 3857.16552734375 523.3961181640625 6098.11376953125 524.38134765625 19624.044921875 541.3533325195312 11650.1025390625 541.4072875976562 1728884.25 541.4418334960938 141991.203125 542.4095458984375 17330.873046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8E PEPMASS=470.369995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Gly (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(30)29-20(16-15-18-27-24(25)26)23(33)28-19-22(31)32/h20H,2-19H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H4,25,26,27)/t20-/m0/s1 INCHIAUX=ULEWETOBCUWUSB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8E SCANS=1632 ADDUCT=[M+H]+ EXACTMASS=469.3628 FORMULA=C24H47N5O4 SPLASH=splash10-00di-8400900000-92f6c30211a37d702b18 MS2_EXPLAINED_INTENSITY=0.5849 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.26348114013672 46578.0078125 55.05433654785156 15711.02734375 57.069942474365234 47180.03125 60.055686950683594 20516.572265625 67.05428314208984 15529.4599609375 68.01371002197266 3066.546142578125 68.0495376586914 8047.64013671875 69.06998443603516 11342.4443359375 69.61394500732422 2972.753173828125 70.065185546875 509150.875 70.87284088134766 2741.776123046875 71.04918670654297 40677.4296875 71.08557891845703 33445.57421875 72.08082580566406 46505.71484375 76.03936004638672 6404.11328125 76.69156646728516 3424.791748046875 77.8534164428711 2769.912841796875 81.0699691772461 15003.931640625 82.05491638183594 2823.96240234375 83.0855941772461 9593.3837890625 84.08084106445312 37004.80078125 85.03975677490234 2932.48779296875 85.0760498046875 15555.9462890625 85.10124969482422 14845.44921875 86.09647369384766 7075.708984375 86.43636322021484 2803.26953125 88.07584381103516 14488.10546875 89.05980682373047 4434.6455078125 95.06046295166016 66807.46875 95.08556365966797 23266.91796875 97.07613372802734 38343.79296875 98.06010437011719 14741.435546875 105.06993103027344 7032.61962890625 109.07601928710938 5043.12255859375 109.10139465332031 7045.17919921875 110.06031799316406 21364.259765625 110.07135009765625 24196.412109375 111.07464599609375 5070.2451171875 112.0870590209961 178863.21875 113.07107543945312 11739.8056640625 114.10272979736328 25106.111328125 114.2657241821289 3268.757568359375 115.08673858642578 69694.6328125 115.26670837402344 3419.98828125 116.07078552246094 23745.568359375 124.35334777832031 3052.069091796875 127.08660125732422 7906.72509765625 129.10232543945312 24377.107421875 130.09759521484375 23854.435546875 133.08596801757812 4491.25537109375 140.08197021484375 7181.9375 141.0659942626953 3730.21533203125 152.08181762695312 5746.85693359375 155.08148193359375 4037.573974609375 156.06570434570312 36335.640625 158.0924835205078 18160.61328125 159.1431884765625 3083.92431640625 169.10842895507812 3660.8642578125 171.84674072265625 3666.645751953125 172.1080780029297 26314.533203125 173.0922393798828 31534.013671875 175.119140625 6720.59521484375 176.20883178710938 2820.74609375 198.08758544921875 4354.6796875 199.716552734375 3203.062255859375 206.5036163330078 3028.334228515625 215.1140594482422 36392.8203125 232.14073181152344 4233.86376953125 241.15138244628906 3211.10546875 256.26385498046875 36041.91796875 264.17095947265625 4874.2001953125 265.1746826171875 7390.611328125 270.5283203125 3004.08203125 292.74554443359375 2791.32275390625 313.69830322265625 3011.17431640625 321.289306640625 4945.3193359375 328.92852783203125 2750.552978515625 337.6485595703125 2956.805908203125 339.30078125 7389.6396484375 341.8138732910156 3301.341552734375 350.31787109375 4541.35546875 353.3162841796875 4652.2060546875 354.2998962402344 6706.87841796875 378.3119201660156 16692.3984375 395.3385009765625 28243.919921875 407.387451171875 3277.943115234375 411.32183837890625 4307.81640625 413.3492736816406 12692.9619140625 414.2244873046875 3865.886474609375 435.3348693847656 4056.139892578125 453.3432922363281 6267.5185546875 457.08807373046875 3567.646484375 470.32666015625 6142.443359375 470.37030029296875 1134466.25 471.3730773925781 17718.751953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8F PEPMASS=550.407598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H51N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(36)34-23(16-15-18-32-28(29)30)26(37)35-24(27(38)39)19-22-20-31-21-33-22/h20-21,23-24H,2-19H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)(H4,29,30,32)/t23-,24-/m0/s1 INCHIAUX=UTMYMQNCOPSTEN-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8F SCANS=1318 ADDUCT=[M+H]+ EXACTMASS=549.40025 FORMULA=C28H51N7O4 SPLASH=splash10-0w29-5900170000-6d2da9b1d6b88c9f3b06 MS2_EXPLAINED_INTENSITY=0.5846 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.490657806396484 2951.837646484375 60.055625915527344 13206.7109375 61.089046478271484 2693.6181640625 61.156620025634766 13801.35546875 61.73348617553711 3259.599365234375 63.566162109375 2942.50537109375 63.72433090209961 2665.905517578125 64.83977508544922 2635.872314453125 66.11885833740234 3003.115478515625 70.06517791748047 107750.4375 71.04913330078125 3737.977294921875 71.08552551269531 5968.2548828125 71.30907440185547 3086.08203125 72.08074951171875 8071.41650390625 77.85550689697266 2909.28076171875 79.14689636230469 3046.074462890625 83.06040954589844 16174.4384765625 88.91790008544922 2560.508056640625 93.04478454589844 9482.39453125 95.06046295166016 12315.2568359375 97.07613372802734 6780.27392578125 97.76065826416016 2706.891845703125 104.13191986083984 2870.003173828125 104.3653335571289 3333.82373046875 105.07005310058594 5540.24951171875 105.36173248291016 2875.06396484375 106.81890106201172 2906.360595703125 110.0714111328125 189464.65625 112.08704376220703 25584.232421875 114.10272979736328 9129.921875 115.08670043945312 10718.5859375 115.4523696899414 2935.431396484375 116.07073974609375 14383.279296875 119.04934692382812 6584.37353515625 121.56285858154297 2860.219970703125 124.16801452636719 3339.4248046875 130.09762573242188 9260.7900390625 135.17579650878906 2924.061767578125 149.14434814453125 2981.375 156.07679748535156 13916.625 158.0924835205078 12870.615234375 175.11903381347656 19670.888671875 178.2991485595703 2970.7890625 180.18276977539062 2918.8662109375 209.80184936523438 3049.5791015625 227.38885498046875 3103.7119140625 256.2637634277344 5483.58251953125 286.35235595703125 2916.178955078125 395.33837890625 11823.841796875 408.5158996582031 3037.19970703125 413.3487548828125 35281.078125 447.65264892578125 3085.3251953125 533.3790893554688 3971.946044921875 548.145751953125 2995.273193359375 550.4077758789062 282773.78125 550.4364013671875 6387.06494140625 551.410400390625 7416.27294921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8G PEPMASS=526.431268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8G SCANS=2081 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-0550-9401020000-0f544cb5f6f7606d2214 MS2_EXPLAINED_INTENSITY=0.9147 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.600711822509766 9448.681640625 57.0699348449707 195966.609375 58.394996643066406 3065.6552734375 58.49256896972656 4375.423828125 58.879268646240234 3133.012451171875 59.04917907714844 8186.4267578125 59.95343017578125 3021.00390625 62.318843841552734 3077.232177734375 63.42025375366211 3339.0732421875 65.33736419677734 3895.71826171875 67.05431365966797 3981.59423828125 69.0699462890625 43610.1171875 70.06517791748047 47321.82421875 71.08557891845703 195634.3125 72.0808334350586 3258.312255859375 73.06487274169922 18632.95703125 80.62946319580078 3172.912353515625 80.97229766845703 3205.58203125 81.06993865966797 2986.968994140625 83.08557891845703 8983.4931640625 85.10123443603516 114253.59375 86.09642028808594 4892.03271484375 87.04410552978516 20151.57421875 89.05976867675781 377640.46875 95.0604019165039 5835.6962890625 97.10124969482422 12019.1279296875 99.116943359375 12921.9384765625 110.07144165039062 12367.923828125 111.11692810058594 14107.1640625 112.08706665039062 13212.501953125 113.13249206542969 10198.466796875 115.08685302734375 4278.8125 116.07073974609375 9750.23828125 117.09122467041016 19116.1484375 122.24044799804688 3236.090087890625 123.66807556152344 3084.391357421875 124.67266845703125 3221.515380859375 125.13275146484375 5257.568359375 127.14828491210938 6471.763671875 130.08639526367188 20765.958984375 131.0704803466797 5947.07568359375 133.08609008789062 241714.71875 135.10162353515625 4461.1201171875 146.13046264648438 3079.37060546875 149.11767578125 4747.40283203125 158.09271240234375 6217.7548828125 161.11753845214844 4492.51025390625 177.11228942871094 117501.9765625 179.1280059814453 3035.337158203125 183.2108154296875 7857.5869140625 190.4364776611328 3088.65673828125 195.12307739257812 5642.50390625 221.13851928710938 27905.115234375 221.1484832763672 3772.095458984375 239.14894104003906 12805.5712890625 250.5223846435547 3174.30615234375 256.2643737792969 3241.0986328125 265.1648864746094 5573.435546875 268.263916015625 3639.3017578125 271.2633056640625 25992.5703125 276.575927734375 2952.559814453125 283.1756591796875 21313.232421875 309.1907958984375 5695.0009765625 315.28961181640625 29325.580078125 327.2016296386719 119351.578125 327.2142639160156 4407.0908203125 413.3491516113281 12903.8017578125 421.3527526855469 8676.51171875 423.642578125 3388.014404296875 424.9745178222656 3523.46484375 439.4219665527344 3121.031982421875 465.37921142578125 9321.99609375 477.0340881347656 3656.650146484375 505.52703857421875 3334.702392578125 509.4052734375 203878.140625 526.4327392578125 113171.1171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8H PEPMASS=526.432474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8H SCANS=2436 ADDUCT=[M+H]+ EXACTMASS=525.42541 FORMULA=C28H55N5O4 SPLASH=splash10-004i-7400090000-935e2f8a537a1244dda5 MS2_EXPLAINED_INTENSITY=0.5743 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.731201171875 16634.201171875 57.06993103027344 129056.109375 58.492671966552734 250453.96875 60.05565643310547 252662.03125 67.05423736572266 43890.51953125 68.02589416503906 15419.611328125 68.04953002929688 25549.00390625 69.06991577148438 69190.9453125 70.06515502929688 2078567.25 71.04915618896484 148659.15625 71.06853485107422 17103.826171875 71.08557891845703 86495.3125 72.08080291748047 156841.9375 81.06990814208984 60577.9453125 83.08560180664062 48779.125 85.0760726928711 41376.62109375 85.1012191772461 45135.62109375 86.0964584350586 999989.8125 86.0978775024414 15373.1494140625 86.945068359375 15349.6435546875 88.07566833496094 48282.359375 89.05968475341797 25581.623046875 93.06974792480469 16401.505859375 95.0604019165039 233054.1875 95.0839614868164 15549.6923828125 95.08557891845703 89036.6484375 97.0760498046875 150941.546875 97.09828186035156 17747.326171875 97.1012191772461 28621.107421875 98.06009674072266 59893.2265625 103.78755187988281 16086.1865234375 109.10124206542969 33671.89453125 110.04021453857422 14091.203125 112.08702087402344 766631.875 113.071044921875 65510.8984375 114.10269927978516 103541.75 115.08670806884766 294441.8125 116.07073211669922 363448.40625 130.09759521484375 155819.09375 132.10189819335938 27321.78515625 138.1280975341797 15319.1591796875 139.19412231445312 14511.1953125 157.10842895507812 20747.333984375 158.0924835205078 415335.0 166.1227264404297 18606.05078125 175.11904907226562 374195.0625 183.14938354492188 29096.21875 208.14471435546875 30313.357421875 212.1286163330078 18303.658203125 223.07540893554688 16203.8291015625 225.17127990722656 42241.63671875 228.17080688476562 19898.2890625 237.93997192382812 19148.80859375 244.64385986328125 14453.607421875 244.65280151367188 15307.42578125 256.2635192871094 137613.484375 271.1768493652344 44381.76953125 344.3807067871094 15243.1328125 350.3169250488281 27621.564453125 353.3162536621094 37312.484375 354.3005676269531 125344.6328125 378.31170654296875 45866.82421875 395.33837890625 118463.53125 396.322509765625 46178.3671875 407.2316589355469 16746.98828125 413.3488464355469 575693.375 509.4068603515625 23528.314453125 526.432861328125 6012934.5 527.4360961914062 81431.1640625 552.2957153320312 18876.87109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8I PEPMASS=541.443653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(35)33-23(19-17-22-32-28(30)31)26(36)34-24(27(37)38)18-15-16-21-29/h23-24H,2-22,29H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/t23-,24-/m0/s1 INCHIAUX=JSFXCLYQMBMJJR-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8I SCANS=1259 ADDUCT=[M+H]+ EXACTMASS=540.4363 FORMULA=C28H56N6O4 SPLASH=splash10-000x-9500080000-c295382a63e40eea8ab9 MS2_EXPLAINED_INTENSITY=0.5264 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.055702209472656 13286.505859375 60.16060256958008 14739.9150390625 60.886756896972656 2926.755126953125 61.478519439697266 3524.370361328125 65.37364196777344 2957.28125 67.0542984008789 5613.56640625 68.28105926513672 2847.22509765625 70.06521606445312 92823.71875 72.0808334350586 3952.993896484375 75.35706329345703 3744.115966796875 79.2322769165039 3029.803955078125 81.07001495361328 3690.86474609375 84.08085632324219 166133.703125 87.71324157714844 2539.970458984375 91.66494750976562 2785.2685546875 95.0604248046875 6094.9873046875 95.08563232421875 3678.4306640625 97.07615661621094 5180.5703125 99.35441589355469 2701.1689453125 101.10755920410156 5677.87451171875 102.87277221679688 2963.7919921875 103.51624298095703 2764.010009765625 105.06995391845703 3993.404052734375 106.0733871459961 3363.95166015625 108.75222778320312 3103.419921875 110.40898132324219 3035.29931640625 111.22010040283203 2904.72607421875 112.08704376220703 13798.365234375 113.0711669921875 4140.43505859375 114.10253143310547 4614.9189453125 115.08680725097656 8494.517578125 116.07080841064453 17809.416015625 117.7740707397461 2848.90673828125 117.92008209228516 2617.725341796875 118.8246841430664 3091.607421875 121.13268280029297 2946.875 129.1024627685547 35436.1328125 130.0867156982422 3773.123291015625 130.09767150878906 9684.7099609375 147.29364013671875 3185.334228515625 156.30543518066406 2827.572998046875 158.09255981445312 13124.9970703125 158.799072265625 2713.75927734375 175.1192626953125 26341.43359375 180.62179565429688 2832.917724609375 185.1617431640625 2756.074462890625 186.50625610351562 2783.662109375 227.3928985595703 2587.915771484375 234.6937255859375 2924.650634765625 242.11668395996094 3300.72802734375 244.52218627929688 3344.049072265625 256.2638244628906 5058.1513671875 261.7974548339844 2591.69189453125 271.33319091796875 3417.6083984375 276.7681579589844 2748.684326171875 279.4312438964844 3122.337158203125 370.49664306640625 2880.37158203125 407.7376708984375 2907.425537109375 413.34893798828125 15755.6796875 524.4171752929688 6889.54296875 541.4441528320312 321173.9375 542.4473266601562 5759.66552734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8J PEPMASS=544.38916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(33)31-22(17-16-20-30-27(28)29)25(34)32-23(26(35)36)19-21-37-2/h22-23H,3-21H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=DWIPRULLICSSMO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8J SCANS=2078 ADDUCT=[M+H]+ EXACTMASS=543.38183 FORMULA=C27H53N5O4S SPLASH=splash10-0006-8600090000-a6c99546529235256b96 MS2_EXPLAINED_INTENSITY=0.5662 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.0604362487793 46405.2109375 60.055686950683594 15051.15625 60.08083724975586 58731.21875 60.34514236450195 3329.27587890625 60.487850189208984 31855.279296875 60.883209228515625 2839.9267578125 61.01069259643555 6759.26123046875 63.357112884521484 3320.0849609375 67.05427551269531 7335.80419921875 68.04960632324219 6112.00048828125 69.06993103027344 5378.521484375 70.06517028808594 277706.09375 71.04918670654297 19286.59375 71.0855484008789 10897.16796875 72.08081817626953 26086.43359375 72.37689971923828 2741.6513671875 74.34181213378906 3037.839599609375 81.06993865966797 8604.3720703125 84.08084869384766 6875.4521484375 85.0760498046875 9029.9287109375 85.10115051269531 3403.60205078125 86.11042785644531 3559.60546875 87.0441665649414 5205.5283203125 87.89103698730469 2660.460693359375 88.0757064819336 4578.96875 89.05980682373047 15730.3828125 91.05415344238281 4912.98095703125 95.0492935180664 5666.5458984375 95.06040954589844 26990.54296875 95.08560943603516 11208.052734375 97.07609558105469 17490.423828125 98.06010437011719 6306.33642578125 100.92430877685547 3192.07958984375 104.05294036865234 14634.0107421875 105.0699691772461 76179.9609375 106.07330322265625 15026.3271484375 106.160888671875 3135.031494140625 112.0870590209961 88493.890625 113.07099914550781 6708.76708984375 114.10259246826172 13039.7568359375 115.08672332763672 34184.22265625 116.07077026367188 22286.85546875 121.06483459472656 3015.304931640625 126.11270904541016 2981.54052734375 128.16859436035156 3086.54736328125 129.87705993652344 2824.421630859375 130.09754943847656 13500.236328125 133.03184509277344 13648.7578125 133.08602905273438 7336.8984375 133.10130310058594 34266.7421875 137.66497802734375 2910.15576171875 140.08203125 5333.91943359375 147.08053588867188 7235.1396484375 149.09609985351562 6470.32861328125 150.0585174560547 4422.86962890625 153.10235595703125 5432.18115234375 157.0790557861328 2793.596923828125 157.10867309570312 3060.54052734375 158.092529296875 36576.4453125 159.1376495361328 2926.039306640625 172.19009399414062 3014.952880859375 175.11904907226562 20466.45703125 177.11228942871094 4048.085693359375 184.079345703125 4642.66943359375 189.1121063232422 4873.08642578125 194.3704376220703 3822.789306640625 247.9280548095703 2978.82470703125 256.2637939453125 15776.669921875 266.81500244140625 3273.8818359375 289.13323974609375 5424.48193359375 310.1958923339844 3094.31982421875 353.3148193359375 4079.798828125 354.3009948730469 5758.537109375 378.312255859375 7073.27734375 395.3387451171875 15731.861328125 413.3490295410156 58134.1875 470.6546630859375 2957.310791015625 485.2901916503906 7383.171875 544.3893432617188 700638.9375 545.3927612304688 11097.8671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8K PEPMASS=560.416712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8K SCANS=2379 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03k9-4800090000-83370a651bbc21a412fa MS2_EXPLAINED_INTENSITY=0.5877 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05564880371094 88995.1015625 62.26873016357422 88957.0625 62.95465087890625 4545.51318359375 67.05426025390625 17665.072265625 68.04957580566406 5882.86474609375 69.06983947753906 8845.4423828125 69.77690124511719 4538.77392578125 70.06514739990234 603449.0 71.04915618896484 29071.021484375 71.08553314208984 38764.69140625 72.08077239990234 48062.67578125 72.2118911743164 4795.98974609375 74.37450408935547 4815.47900390625 80.85504913330078 5876.30078125 81.06985473632812 16584.1875 85.0760269165039 15326.421875 85.1012191772461 8004.20703125 91.05427551269531 14425.376953125 93.06987762451172 18893.73828125 95.04914855957031 8666.4150390625 95.06047058105469 25739.869140625 95.08553314208984 30524.58203125 97.07608032226562 29872.08203125 98.06016540527344 11162.298828125 102.07872009277344 4965.44775390625 103.05426788330078 79070.5546875 109.10130310058594 6968.1611328125 110.0714340209961 4570.3388671875 112.0870132446289 144936.640625 113.07097625732422 12896.8046875 114.10275268554688 31924.298828125 115.08665466308594 63479.1953125 116.07071685791016 121334.5703125 118.0652084350586 13069.111328125 120.07524871826172 6777.68701171875 120.08086395263672 1359587.5 120.11603546142578 4652.833984375 121.08416748046875 6461.67333984375 130.0976104736328 57166.69140625 131.0491943359375 8502.435546875 133.0973358154297 6147.59619140625 141.065673828125 4786.01123046875 157.1085662841797 5796.26123046875 158.09246826171875 97759.6171875 158.09652709960938 5665.24267578125 166.086181640625 6210.0712890625 175.11900329589844 183959.1875 182.2925262451172 4667.54736328125 187.62716674804688 4211.669921875 190.09756469726562 31851.05859375 206.53915405273438 5290.11181640625 227.3869171142578 6209.46435546875 239.9603271484375 4898.404296875 242.1289825439453 5450.4296875 256.2635498046875 22865.228515625 260.1396179199219 5385.22265625 262.1557922363281 8015.767578125 267.1988830566406 5198.6513671875 292.2152099609375 4260.625 305.1611633300781 10448.7373046875 349.9961853027344 4427.732421875 350.3169860839844 4683.544921875 354.3004455566406 9815.236328125 358.31085205078125 7607.17626953125 358.4864501953125 4360.76220703125 359.15081787109375 5053.3818359375 360.5555419921875 5200.0859375 386.3054504394531 13380.431640625 391.07684326171875 4959.97998046875 395.33746337890625 9549.2001953125 396.3217468261719 5351.43212890625 413.34869384765625 52074.0234375 434.20379638671875 4759.94140625 542.4067993164062 9919.541015625 556.0536499023438 5158.19482421875 560.4170532226562 2242044.25 561.4199829101562 27955.025390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8L PEPMASS=560.416996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(37)35-26(21-18-23-34-31(32)33)29(38)36-27(30(39)40)24-25-19-15-14-16-20-25/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=YUYSNYXSMSNETJ-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8L SCANS=2327 ADDUCT=[M+H]+ EXACTMASS=559.40976 FORMULA=C31H53N5O4 SPLASH=splash10-03di-7400090000-9399b61e659ce51a34b5 MS2_EXPLAINED_INTENSITY=0.5735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.0556526184082 43650.53515625 61.77360916137695 4019.150634765625 62.268741607666016 76553.3671875 64.96345520019531 4025.717529296875 67.05428314208984 21403.59765625 68.049560546875 18365.494140625 69.06987762451172 13062.7607421875 69.23796081542969 4026.67236328125 69.3370361328125 4467.919921875 70.0651626586914 834643.5 70.08580780029297 4062.609130859375 71.04918670654297 54462.8671875 71.08557891845703 30402.5 72.08081817626953 89193.421875 74.02377319335938 5360.58056640625 78.90554809570312 4517.955078125 81.06990051269531 23553.947265625 83.0855941772461 12226.099609375 85.07610321044922 25126.611328125 85.10120391845703 14344.00390625 88.07575988769531 18352.931640625 89.05976104736328 4665.34521484375 91.05427551269531 15575.8330078125 93.06986999511719 5591.46240234375 95.06041717529297 84425.0234375 95.0855941772461 32318.9296875 96.04438781738281 7912.69091796875 96.64136505126953 4797.09521484375 97.0760726928711 56300.02734375 97.10128021240234 5208.91650390625 98.06013488769531 20227.17578125 103.0542221069336 14569.48828125 107.04932403564453 5362.57568359375 109.10126495361328 5096.4267578125 111.26428985595703 4385.18896484375 112.08705139160156 267551.09375 113.071044921875 21561.748046875 114.10274505615234 52319.71484375 115.082763671875 4413.12109375 115.08673095703125 113514.2734375 116.07076263427734 91827.3125 118.06509399414062 5544.69384765625 120.0809326171875 166722.578125 130.09765625 43400.0 131.04945373535156 4793.4228515625 133.0860137939453 4111.95703125 137.51251220703125 4474.4814453125 140.08193969726562 9200.3408203125 146.059814453125 4026.9365234375 147.67869567871094 4314.4873046875 157.10873413085938 5734.7373046875 158.09251403808594 103760.6796875 160.38800048828125 4213.33154296875 161.52195739746094 3651.93359375 166.08636474609375 11297.1318359375 167.4034881591797 4073.887451171875 175.1190948486328 61093.94140625 184.1992950439453 4343.193359375 190.14044189453125 4239.18310546875 197.28091430664062 4060.27783203125 200.10726928710938 4166.4853515625 203.12294006347656 3983.424072265625 206.57069396972656 3740.72216796875 211.3722381591797 3940.090087890625 214.29844665527344 4764.27880859375 214.98846435546875 4174.3203125 217.1335906982422 8232.2255859375 237.57864379882812 4082.14697265625 242.12893676757812 10724.04296875 251.5225067138672 4465.8984375 255.23321533203125 4610.84521484375 256.2637634277344 51086.4375 259.15582275390625 6128.3818359375 262.15533447265625 9262.6943359375 290.51556396484375 4638.28564453125 305.16094970703125 21888.173828125 316.5953063964844 3835.6484375 331.8124084472656 4116.4296875 345.38604736328125 4231.84716796875 350.3162841796875 9998.5771484375 353.3167419433594 7563.71435546875 354.3008117675781 26758.421875 378.3125 21353.37890625 386.3380126953125 4325.64501953125 386.5788269042969 3974.655517578125 394.7315368652344 4410.64697265625 395.3382263183594 65747.1796875 396.3220520019531 11564.7783203125 413.33135986328125 6551.392578125 413.348876953125 151278.703125 543.3900756835938 6184.85107421875 560.3118896484375 8830.1640625 560.3600463867188 10907.8818359375 560.417236328125 1865797.75 560.47509765625 12300.205078125 561.4204711914062 18014.853515625 565.4583740234375 4972.42138671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8M PEPMASS=510.401326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Pro (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24(33)31-22(17-15-20-30-27(28)29)25(34)32-21-16-18-23(32)26(35)36/h22-23H,2-21H2,1H3,(H,31,33)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=VUCNMTQDUTZKAJ-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8M SCANS=2007 ADDUCT=[M+H]+ EXACTMASS=509.39411 FORMULA=C27H51N5O4 SPLASH=splash10-03k9-8100090000-7f8b3e1bd20ce40b7487 MS2_EXPLAINED_INTENSITY=0.5046 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.71141052246094 57154.70703125 57.06993103027344 25736.158203125 57.52635192871094 3814.560791015625 58.145442962646484 2873.654052734375 60.055660247802734 25124.26171875 65.70330810546875 3236.02978515625 67.05426025390625 5549.51123046875 68.04950714111328 5330.7783203125 69.06991577148438 3950.371826171875 70.06513977050781 1172003.125 70.06754302978516 4164.80322265625 70.71159362792969 3261.8515625 71.04911041259766 3545.191650390625 71.06857299804688 3548.849853515625 71.08556365966797 10113.5654296875 72.00518035888672 3349.35205078125 72.0807876586914 7955.61962890625 73.26806640625 3093.51611328125 73.86576080322266 3195.33544921875 81.06988525390625 7385.68310546875 81.79071044921875 3346.581787109375 83.0855941772461 3618.376953125 85.10122680664062 6918.59521484375 89.05975341796875 13477.7197265625 93.4025650024414 3266.564453125 94.41709899902344 3040.41845703125 94.97603607177734 3350.681884765625 95.08558654785156 10591.6328125 95.85081481933594 3132.810302734375 95.93822479248047 3552.18359375 97.2192153930664 2860.8095703125 98.03254699707031 2951.45556640625 98.06013488769531 5571.73095703125 99.09175109863281 5226.4599609375 101.70420837402344 3188.15087890625 101.9964828491211 3004.02587890625 110.07135772705078 8698.4169921875 112.08709716796875 22724.517578125 113.0710220336914 4751.8291015625 114.10272216796875 14855.4853515625 115.08670806884766 15437.4150390625 116.0707778930664 20092.69921875 130.09750366210938 4776.5498046875 133.0860595703125 12645.4384765625 140.0819854736328 22157.4765625 144.06565856933594 4240.923828125 158.09259033203125 24918.763671875 162.4508056640625 3094.828857421875 175.11903381347656 63934.85546875 177.11241149902344 7488.2626953125 187.8258819580078 2737.380859375 188.56980895996094 3260.71044921875 227.3858184814453 3231.30517578125 255.1454315185547 11727.998046875 283.17510986328125 7428.9208984375 308.2950134277344 13143.7890625 328.25994873046875 3277.63232421875 336.289794921875 14639.8974609375 394.1499938964844 3050.422607421875 436.88055419921875 3047.914306640625 465.37884521484375 6559.84912109375 493.374267578125 3198.3447265625 510.3370666503906 5904.94287109375 510.4015808105469 1404136.5 510.4410095214844 9082.46484375 510.45208740234375 5952.884765625 511.40460205078125 18846.267578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8N PEPMASS=500.380707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(32)29-20(16-15-18-28-25(26)27)23(33)30-21(19-31)24(34)35/h20-21,31H,2-19H2,1H3,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1 INCHIAUX=XTKSIOLPVZGCCP-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8N SCANS=1593 ADDUCT=[M+H]+ EXACTMASS=499.37337 FORMULA=C25H49N5O5 SPLASH=splash10-0fai-9601020000-b878e776d3055b05fb56 MS2_EXPLAINED_INTENSITY=0.8047 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.59675598144531 12476.216796875 55.59799575805664 30529.1171875 56.049530029296875 18356.88671875 57.06992721557617 44273.6484375 57.910465240478516 3377.32080078125 58.07324981689453 4224.3125 60.04439163208008 10544.2265625 60.055667877197266 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112.63036346435547 3019.025634765625 113.07099914550781 10870.1728515625 114.10272216796875 15813.8828125 115.08672332763672 36484.84765625 116.07075500488281 23868.35546875 116.74248504638672 3633.857177734375 123.11676025390625 3657.34326171875 123.73091125488281 3397.213134765625 129.10238647460938 703817.125 130.04998779296875 67301.7265625 130.0863800048828 27914.5390625 130.0975341796875 19913.947265625 130.1058807373047 23877.564453125 131.05325317382812 22648.66015625 133.06101989746094 3905.465576171875 133.0860595703125 4620.02001953125 136.03936767578125 9568.7470703125 137.04312133789062 3912.8359375 139.0865936279297 4351.8046875 144.25473022460938 3811.4326171875 147.0765380859375 105992.3984375 147.11294555664062 29876.015625 148.0799102783203 28698.701171875 157.09683227539062 4827.4541015625 158.0924835205078 28774.5234375 163.29763793945312 3959.00537109375 169.02825927734375 3531.87890625 175.1190643310547 16726.59375 177.87828063964844 3428.788330078125 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482.3599853515625 12754.5595703125 500.3802185058594 578871.9375 501.3804016113281 5025.5009765625 528.7418212890625 3857.244384765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8O PEPMASS=514.396118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(33)30-21(17-16-19-29-26(27)28)24(34)31-23(20(2)32)25(35)36/h20-21,23,32H,3-19H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t20-,21+,23+/m1/s1 INCHIAUX=UKCPPONJNXKQJN-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8O SCANS=1762 ADDUCT=[M+H]+ EXACTMASS=513.38902 FORMULA=C26H51N5O5 SPLASH=splash10-03l0-9411040000-3a0b358f743d61f5901c MS2_EXPLAINED_INTENSITY=0.7388 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434036254883 8761.013671875 56.04954147338867 86414.484375 57.03349685668945 5177.232421875 57.06992721557617 65443.4453125 57.1539192199707 4911.16015625 57.15532684326172 63937.234375 57.93810272216797 4389.89453125 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452.36102294921875 8766.3974609375 492.2633972167969 4891.09814453125 496.3863830566406 8191.18115234375 514.3469848632812 9602.048828125 514.3969116210938 1425404.875 514.4378051757812 14121.0947265625 515.400390625 21774.36328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8P PEPMASS=599.427972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Trp (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30(40)38-28(20-17-22-36-33(34)35)31(41)39-29(32(42)43)23-25-24-37-27-19-16-15-18-26(25)27/h15-16,18-19,24,28-29,37H,2-14,17,20-23H2,1H3,(H,38,40)(H,39,41)(H,42,43)(H4,34,35,36)/t28-,29-/m0/s1 INCHIAUX=LXRXRTAWPUBTKX-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8P SCANS=2154 ADDUCT=[M+H]+ EXACTMASS=598.42065 FORMULA=C33H54N6O4 SPLASH=splash10-0002-3800090000-13941a9b9fd8238f1a8c MS2_EXPLAINED_INTENSITY=0.5405 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.89604568481445 3153.87353515625 64.89199829101562 3392.797607421875 66.60328674316406 30621.029296875 67.05429077148438 4444.6123046875 69.06991577148438 3118.728515625 69.62088012695312 2673.7275390625 70.06514739990234 163228.734375 71.0855941772461 8383.3427734375 71.12489318847656 3161.831298828125 71.3162612915039 2951.699462890625 71.56109619140625 3218.340087890625 72.08079528808594 15186.2490234375 79.32291412353516 3247.8359375 81.06996154785156 3847.2880859375 81.94792175292969 2836.078369140625 84.08087158203125 4164.43359375 84.61933135986328 3156.171142578125 89.05973815917969 5291.75390625 95.0604019165039 6160.30810546875 95.08556365966797 5073.06689453125 97.0760269165039 10229.5498046875 100.05055236816406 5553.1513671875 102.05462646484375 3289.950927734375 107.04935455322266 3476.3662109375 109.63807678222656 2790.48193359375 112.07875061035156 3027.147705078125 112.08698272705078 29155.142578125 113.07096099853516 3655.250244140625 114.10266876220703 7052.443359375 115.05439758300781 6093.3212890625 115.0867919921875 15876.962890625 116.0707015991211 26085.953125 117.05760955810547 3227.26318359375 118.06522369384766 8138.87939453125 130.06527709960938 49937.5625 130.09756469726562 16258.6865234375 132.08090209960938 92138.3984375 135.61886596679688 3318.68896484375 142.0652313232422 19418.236328125 144.0807647705078 8461.5205078125 146.06016540527344 15361.630859375 146.535888671875 2760.47412109375 153.10313415527344 2749.095947265625 158.09251403808594 19265.689453125 159.0917510986328 199503.46875 160.07568359375 13728.1142578125 169.07615661621094 4402.203125 170.0601043701172 14876.248046875 175.11451721191406 4783.39404296875 175.11900329589844 38374.828125 187.08685302734375 7125.10400390625 188.0708465576172 14870.955078125 196.07217407226562 3088.057861328125 198.08749389648438 7289.435546875 198.536865234375 3056.010009765625 205.0972900390625 3609.2802734375 206.8489990234375 2838.1513671875 214.98793029785156 3309.751220703125 237.37222290039062 3044.61279296875 248.8644561767578 2812.810546875 254.77366638183594 2794.3349609375 296.25872802734375 4700.73974609375 299.15020751953125 5952.8037109375 325.4981384277344 2770.140625 349.58209228515625 2870.36669921875 395.3379211425781 7524.7509765625 397.321533203125 4880.4560546875 413.3486328125 16356.0986328125 425.31707763671875 7184.271484375 444.7589416503906 3106.23974609375 506.8744812011719 3123.20458984375 541.9346313476562 3991.39990234375 599.4280395507812 662683.625 600.4321899414062 8737.3935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8Q PEPMASS=576.411865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(38)35-26(16-15-22-34-31(32)33)29(39)36-27(30(40)41)23-24-18-20-25(37)21-19-24/h18-21,26-27,37H,2-17,22-23H2,1H3,(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t26-,27-/m0/s1 INCHIAUX=ZYWAYSMSXYYDNN-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8Q SCANS=1641 ADDUCT=[M+H]+ EXACTMASS=575.40467 FORMULA=C31H53N5O5 SPLASH=splash10-004i-5600090000-83c14fd077c96eaefb64 MS2_EXPLAINED_INTENSITY=0.5692 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.04595184326172 105797.90625 66.22064971923828 6284.908203125 66.87759399414062 5082.69677734375 67.05425262451172 21466.2265625 68.04951477050781 9245.724609375 69.06427001953125 5828.66015625 69.06993103027344 7863.99658203125 70.06515502929688 774828.3125 70.0669174194336 7462.1298828125 71.04918670654297 47122.69140625 71.0855484008789 40977.36328125 72.08082580566406 70418.078125 73.80560302734375 5510.21826171875 76.83421325683594 5623.95947265625 80.47035217285156 5436.0400390625 81.06989288330078 25157.966796875 83.08553314208984 12174.087890625 83.98831176757812 5863.880859375 84.08072662353516 7077.39306640625 85.07603454589844 20879.791015625 85.10121154785156 20582.521484375 88.07569885253906 18409.7109375 91.05427551269531 233971.203125 95.06045532226562 72819.1484375 95.0855484008789 30499.244140625 97.0760498046875 45945.8515625 98.06013488769531 20188.19921875 100.05069732666016 9713.896484375 103.06510925292969 5986.32275390625 107.04928588867188 21722.009765625 109.06475830078125 8289.80859375 109.10126495361328 14920.8994140625 109.65811920166016 5749.056640625 110.06007385253906 8914.197265625 112.08702850341797 219553.078125 113.07106018066406 15906.1396484375 114.10270690917969 47156.77734375 115.08670043945312 90399.75 116.07074737548828 137864.53125 119.04925537109375 169915.921875 123.04420471191406 20721.369140625 125.8462142944336 5359.0029296875 126.70262908935547 5916.77001953125 130.09756469726562 68557.2265625 134.0601806640625 6201.55517578125 136.0758056640625 829501.1875 140.08192443847656 10789.98046875 141.06585693359375 7222.71923828125 145.18328857421875 5351.46728515625 147.04428100585938 19569.419921875 154.37596130371094 6140.50732421875 156.06536865234375 6480.0478515625 157.1083526611328 9354.0986328125 158.09249877929688 107503.296875 165.05462646484375 28724.9140625 175.11903381347656 139911.609375 178.354736328125 5602.71484375 182.0814208984375 11796.15625 206.09254455566406 10264.8447265625 216.1024627685547 5829.5078125 227.3888397216797 6324.2177734375 256.26373291015625 34132.48828125 304.129638671875 8570.669921875 314.0288391113281 5542.3193359375 321.156005859375 12624.9208984375 338.18292236328125 6239.33251953125 354.30023193359375 19561.564453125 359.8798522949219 5527.04345703125 374.3062438964844 7991.23291015625 378.3114929199219 15122.40625 395.2565612792969 5319.767578125 395.3381042480469 43763.171875 396.3224182128906 10067.6357421875 402.2997131347656 11567.400390625 405.5945739746094 7025.8525390625 413.3487854003906 119823.4609375 422.2501525878906 6516.91357421875 558.4021606445312 8230.8798828125 559.3853149414062 12039.4189453125 576.412109375 2654998.5 577.415283203125 34926.01953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8R PEPMASS=512.416876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-22(18-17-20-30-27(28)29)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=ONNRNWYPYKAFEO-UPVQGACJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8R SCANS=2166 ADDUCT=[M+H]+ EXACTMASS=511.40976 FORMULA=C27H53N5O4 SPLASH=splash10-03k9-9400180000-6e9307e6d1bb2a9dde42 MS2_EXPLAINED_INTENSITY=0.6194 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 61505.37109375 56.93537902832031 155232.296875 57.069923400878906 117395.765625 58.62568283081055 11016.36328125 58.98555374145508 9975.5546875 59.17346954345703 9384.091796875 60.0556755065918 142150.203125 60.3287353515625 9335.6474609375 66.72482299804688 9579.337890625 67.05426025390625 35840.140625 68.04954528808594 12088.2939453125 68.76679992675781 9432.1669921875 69.06990051269531 15277.501953125 70.04920196533203 8426.6396484375 70.0651626586914 1659962.375 70.08033752441406 9305.1884765625 71.0491714477539 131158.0 71.08558654785156 115645.6328125 71.36193084716797 8958.2607421875 72.08082580566406 938385.375 81.06997680664062 61027.3046875 83.08552551269531 24144.052734375 85.07609558105469 62096.77734375 85.10124206542969 37147.9140625 88.07568359375 32360.498046875 89.05982208251953 24373.927734375 91.7507553100586 10125.462890625 95.06044006347656 162050.03125 95.08563232421875 79711.8203125 97.07612609863281 89091.453125 97.10120391845703 16162.37109375 98.06012725830078 64502.1640625 105.06990051269531 16256.439453125 107.272705078125 9745.65625 109.10128021240234 27102.83203125 112.08705139160156 523645.8125 113.07098388671875 45212.359375 114.10267639160156 136045.703125 115.08671569824219 218407.125 116.07076263427734 257105.296875 116.18367767333984 9512.4365234375 118.08650207519531 28255.845703125 120.6336898803711 9232.4443359375 130.09762573242188 117193.046875 133.0860137939453 28558.18359375 140.08206176757812 17090.388671875 141.0659637451172 14425.17578125 142.09750366210938 13523.076171875 152.10707092285156 27354.759765625 158.09251403808594 320233.78125 175.1190643310547 254493.1875 177.26113891601562 10646.544921875 194.1288604736328 21349.26953125 211.15548706054688 18889.962890625 213.60641479492188 9234.4453125 214.15533447265625 20576.037109375 215.1392364501953 19101.2890625 225.47027587890625 9434.123046875 227.38491821289062 10515.466796875 240.1345672607422 11104.642578125 242.63914489746094 9424.869140625 243.6136016845703 9930.8154296875 256.2637023925781 132225.234375 257.160888671875 39560.30078125 310.31060791015625 19969.65625 316.2856750488281 10733.744140625 334.3213195800781 10147.4638671875 353.3169250488281 20847.43359375 354.3005676269531 69646.0078125 378.311279296875 30199.185546875 394.8057861328125 9504.705078125 395.3380126953125 77801.8125 396.3221130371094 27605.36328125 413.3489074707031 468683.125 420.5487976074219 12101.8828125 434.37457275390625 10645.0419921875 495.38958740234375 26669.8046875 512.4172973632812 3867828.75 513.4208984375 51314.65234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8S PEPMASS=500.33316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H45N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)27-20(18-21(26)29)24(33)28-19(25(34)35)16-17-23(31)32/h19-20H,2-18H2,1H3,(H2,26,29)(H,27,30)(H,28,33)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=IUCMHMHFXVHWHH-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8S SCANS=1673 ADDUCT=[M+H]+ EXACTMASS=499.32575 FORMULA=C25H45N3O7 SPLASH=splash10-0f89-9600030000-7a67e97abd7081003a5c MS2_EXPLAINED_INTENSITY=0.8064 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.502784729003906 3272.53076171875 55.054256439208984 6376.419921875 55.59678649902344 4525.81103515625 55.597999572753906 28478.23828125 55.69807434082031 3009.30078125 56.04951477050781 21039.44140625 57.06990432739258 37988.41796875 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395.3385925292969 6628.951171875 413.3497619628906 11323.458984375 437.3023681640625 9774.9736328125 452.3592529296875 4203.513671875 465.2958068847656 4115.0361328125 482.3725891113281 6714.64697265625 489.34027099609375 3668.86767578125 500.33154296875 12848.1982421875 500.3820495605469 563150.875 501.38250732421875 5847.23291015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8T PEPMASS=499.349182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8T SCANS=1602 ADDUCT=[M+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-001i-9801100000-1275c32e89970930daa0 MS2_EXPLAINED_INTENSITY=0.9319 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.503204345703125 2814.07470703125 55.054298400878906 11121.619140625 55.48743438720703 5971.58837890625 55.664520263671875 3628.660400390625 56.04949188232422 22144.3203125 57.069923400878906 45896.23828125 67.05427551269531 23342.828125 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gln (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-20(18-22(27)31)24(33)29-19(25(34)35)16-17-21(26)30/h19-20H,2-18H2,1H3,(H2,26,30)(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=JTKRGQGYDNOPHC-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8U SCANS=1752 ADDUCT=[M-H2O+H]+ EXACTMASS=498.34174 FORMULA=C25H46N4O6 SPLASH=splash10-03di-2902200000-91c624cc0d1931db3124 MS2_EXPLAINED_INTENSITY=0.8744 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.48096466064453 8028.3984375 52.9539794921875 3037.315185546875 53.48217010498047 18539.287109375 56.049503326416016 16183.2412109375 57.06990432739258 22552.4921875 60.04446029663086 41100.31640625 61.48897171020508 3185.574951171875 63.00981521606445 3814.675048828125 63.986228942871094 3152.79638671875 67.05423736572266 4860.93701171875 68.04948425292969 10397.1748046875 68.96831512451172 3344.769287109375 69.06990051269531 3231.587158203125 71.08552551269531 9726.6103515625 75.47838592529297 3425.27978515625 81.04474639892578 16993.318359375 81.06983947753906 4562.00244140625 82.05256652832031 16598.517578125 83.06041717529297 224202.046875 85.10118103027344 4982.310546875 85.79925537109375 3236.87109375 90.57247161865234 3109.00341796875 93.0447769165039 183451.578125 93.04669952392578 6531.35791015625 93.77590942382812 3278.527587890625 95.06043243408203 113607.796875 95.06239318847656 5027.2763671875 95.08551788330078 7258.62353515625 99.05533599853516 3839.081298828125 102.4527359008789 3214.155517578125 103.25401306152344 2858.72119140625 108.05555725097656 4030.373291015625 110.06501007080078 4070.875244140625 110.0660400390625 5720.015625 110.07125091552734 1928327.5 110.07624816894531 4606.60791015625 110.07777404785156 4849.14501953125 110.07859802246094 2908.42431640625 111.0552978515625 14407.0546875 112.87584686279297 3273.343994140625 117.73812103271484 3079.6025390625 119.81504821777344 3473.22216796875 120.40460968017578 3261.7802734375 122.07132720947266 9389.759765625 124.08708190917969 8070.60888671875 134.07135009765625 8564.2265625 138.06634521484375 7838.17236328125 138.84579467773438 3234.24072265625 152.0818328857422 17126.9140625 156.07684326171875 280290.78125 156.08291625976562 4510.80126953125 159.99728393554688 3470.71337890625 166.06117248535156 7241.92431640625 167.0926971435547 4755.40283203125 175.92835998535156 3394.94189453125 179.0927276611328 14090.6611328125 196.071533203125 3906.56396484375 197.10313415527344 4560.17529296875 201.0542449951172 3130.25732421875 208.07191467285156 6624.693359375 219.33343505859375 3730.23193359375 222.5546417236328 3673.683349609375 225.09835815429688 34605.73828125 227.66500854492188 3603.774169921875 243.1090545654297 40504.6015625 254.63792419433594 3362.87060546875 295.27374267578125 3311.5830078125 332.30712890625 4838.48095703125 346.3439025878906 3705.241943359375 348.3011169433594 251693.59375 371.9394226074219 3677.57763671875 376.2960510253906 345065.78125 394.30682373046875 13771.9169921875 418.45977783203125 3386.052734375 433.3175048828125 6342.70751953125 445.3174133300781 10201.720703125 462.5647888183594 4002.77392578125 463.32818603515625 178097.09375 478.9293212890625 3661.503662109375 479.13043212890625 3517.218994140625 481.3386535644531 408062.125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8V PEPMASS=428.311699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C22H41N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)25-18(16-19(23)26)22(30)24-17-21(28)29/h18H,2-17H2,1H3,(H2,23,26)(H,24,30)(H,25,27)(H,28,29)/t18-/m0/s1 INCHIAUX=SWRUIHCXHVLUGK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8V SCANS=1853 ADDUCT=[M+H]+ EXACTMASS=427.30462 FORMULA=C22H41N3O5 SPLASH=splash10-000i-9311000000-8705f4c0be9e327533ea MS2_EXPLAINED_INTENSITY=0.9337 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.213172912597656 2781.745361328125 54.21147155761719 2812.299560546875 55.054344177246094 6867.796875 56.04958724975586 2709.08154296875 56.86841583251953 3191.96533203125 57.0699348449707 56721.140625 59.25874328613281 2918.8720703125 67.05428314208984 27870.443359375 69.06991577148438 13758.5302734375 69.25098419189453 2549.527587890625 70.02879333496094 62169.6953125 70.06515502929688 5140.47265625 71.08557891845703 33560.53515625 76.15013885498047 2892.259521484375 81.06991577148438 21163.98828125 82.65406036376953 2842.4150390625 82.90609741210938 2693.2666015625 83.08554077148438 18319.259765625 84.08072662353516 3729.005126953125 85.03971099853516 13874.98828125 85.1011962890625 15138.2431640625 87.05382537841797 2763.2421875 87.0553207397461 352271.4375 88.03936004638672 10835.0654296875 95.08560943603516 35546.85546875 97.10121154785156 6948.26416015625 98.02372741699219 6593.8759765625 99.0553970336914 12144.51171875 109.03974151611328 9793.98828125 109.10124206542969 13857.564453125 110.02376556396484 62538.109375 111.11699676513672 4510.5869140625 115.05044555664062 14089.138671875 118.90553283691406 2619.222900390625 123.116943359375 7516.42919921875 124.62828826904297 3274.58740234375 125.98526000976562 2976.89208984375 127.05036163330078 11109.0791015625 129.06593322753906 9740.7763671875 131.0452117919922 8904.86328125 137.13253784179688 6250.8427734375 145.06109619140625 2632.127197265625 145.12188720703125 2482.62646484375 147.26535034179688 2724.64404296875 151.16021728515625 2829.87060546875 153.0928192138672 3002.620361328125 155.04525756835938 15793.294921875 156.02906799316406 15392.0546875 159.4716339111328 2761.275146484375 165.16416931152344 2748.04541015625 169.69464111328125 2610.670166015625 173.05584716796875 44775.328125 176.9188232421875 3993.579833984375 181.10293579101562 2644.000244140625 190.08238220214844 10095.9921875 204.1312713623047 4477.5390625 208.4258575439453 2662.332275390625 215.09854125976562 3213.0830078125 219.80078125 3524.29736328125 221.2267303466797 6407.30810546875 237.22177124023438 3795.27490234375 239.2371063232422 65766.828125 240.10362243652344 2759.478515625 256.26397705078125 12682.474609375 256.3529968261719 3019.798583984375 257.24713134765625 3159.510498046875 273.6003112792969 2935.2109375 325.28497314453125 23615.921875 353.2800598144531 84124.453125 359.0124816894531 3001.55224609375 365.2799987792969 17867.08203125 393.275146484375 4209.8388671875 410.3016052246094 12824.0078125 411.2857360839844 6506.89306640625 429.3183898925781 6242.5966796875 442.5760803222656 3450.96826171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8W PEPMASS=508.349214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8W SCANS=1487 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-08fr-2910110000-d2c4e14bafffaf3d14ad MS2_EXPLAINED_INTENSITY=0.8432 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.940635681152344 2908.2392578125 54.59157943725586 4484.9228515625 56.07286071777344 2937.236572265625 56.48341369628906 12985.822265625 57.06991958618164 9980.556640625 63.850494384765625 3167.997802734375 63.866310119628906 3246.271240234375 67.05422973632812 4618.205078125 68.04949951171875 3375.13623046875 70.02881622314453 16671.263671875 71.08556365966797 4237.9775390625 72.2336196899414 3525.834228515625 75.65701293945312 3062.43212890625 81.04474639892578 12108.1181640625 82.05262756347656 6790.7373046875 83.05885314941406 4348.43212890625 83.06040954589844 66142.5078125 84.12803649902344 2717.251220703125 84.48096466064453 3737.45751953125 87.05531311035156 75060.7265625 88.03937530517578 15353.41796875 89.0597152709961 4607.076171875 93.04476928710938 54387.11328125 93.46650695800781 2883.547119140625 95.06044006347656 84038.6953125 95.08562469482422 7016.24365234375 97.19998168945312 2701.83349609375 98.02365112304688 4293.96435546875 105.06986999511719 5867.0361328125 105.84870147705078 2809.477294921875 110.07137298583984 772701.625 110.07545471191406 4008.3486328125 110.07624816894531 3143.829833984375 111.05538177490234 4257.75830078125 111.07485961914062 5079.63818359375 114.73854064941406 2860.678466796875 117.80024719238281 2965.765869140625 120.0557632446289 5941.00634765625 127.36884307861328 2765.27685546875 128.0202178955078 3140.93359375 132.27528381347656 3564.563232421875 135.05528259277344 4517.44580078125 136.05068969726562 19740.60546875 136.0870361328125 4226.4296875 139.38804626464844 2747.659423828125 142.8061065673828 2905.2626953125 144.05587768554688 4782.767578125 146.07102966308594 4923.7587890625 146.11978149414062 3139.895263671875 156.07684326171875 442081.25 161.14666748046875 2920.55859375 162.06629943847656 13505.4375 162.68484497070312 3017.284912109375 165.0771026611328 11338.177734375 166.06150817871094 3190.45458984375 172.05052185058594 6462.72705078125 180.0345916748047 3121.47509765625 189.07717895507812 6241.61962890625 190.06118774414062 67867.03125 191.09298706054688 9964.9541015625 191.34893798828125 3044.557373046875 192.0769500732422 3876.74951171875 207.087890625 35569.921875 217.07200622558594 5330.58154296875 218.05686950683594 4009.698486328125 225.09829711914062 5398.57080078125 235.08282470703125 24651.71875 236.06687927246094 21680.234375 247.1586151123047 2870.01904296875 248.39256286621094 3022.792236328125 252.10943603515625 13988.099609375 253.0932159423828 20310.458984375 256.2641906738281 3136.251220703125 270.11993408203125 18910.91796875 298.95074462890625 2983.1806640625 348.30181884765625 5111.58935546875 348.3138427734375 3182.71728515625 376.296142578125 9770.6025390625 435.4873046875 3470.927734375 446.3475646972656 5744.9033203125 447.4986267089844 3058.96337890625 449.3030090332031 3267.8837890625 460.9520263671875 3338.424072265625 486.03924560546875 2899.890380859375 490.33917236328125 61706.5703125 491.3017578125 6030.572265625 491.3232421875 82283.3515625 508.34954833984375 257734.890625 520.3916015625 3183.773681640625 525.8414306640625 3013.27783203125 529.272216796875 2791.051025390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8X PEPMASS=508.349487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)30-21(17-23(27)32)25(34)31-22(26(35)36)16-20-18-28-19-29-20/h18-19,21-22H,2-17H2,1H3,(H2,27,32)(H,28,29)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=FTJCTYHMDBLENC-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8X SCANS=1604 ADDUCT=[M+H]+ EXACTMASS=507.34207 FORMULA=C26H45N5O5 SPLASH=splash10-03di-2902010000-86e7dbb04785d9f707e7 MS2_EXPLAINED_INTENSITY=0.8602 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04949188232422 4510.33740234375 56.48344802856445 8752.0771484375 57.06996536254883 9081.9169921875 61.4555549621582 2683.2255859375 67.05430603027344 3648.734375 68.04960632324219 7048.9765625 70.02887725830078 3845.055908203125 70.22938537597656 3297.9833984375 81.04475402832031 8647.150390625 82.05264282226562 5812.57373046875 83.06044006347656 98062.2109375 85.10130310058594 3162.51904296875 87.05540466308594 25116.537109375 92.69491577148438 3064.812744140625 93.04481506347656 85883.1875 95.0604248046875 43747.28515625 95.08558654785156 5107.24560546875 97.49230194091797 2970.8515625 99.07380676269531 2784.7724609375 102.15264129638672 3481.608642578125 104.88365936279297 3934.4189453125 105.07003021240234 6422.58837890625 110.07139587402344 885886.0 110.07579040527344 4915.7216796875 110.07622528076172 4401.037109375 111.05555725097656 5022.12109375 111.07486724853516 3175.3095703125 117.99736022949219 3075.480712890625 122.07142639160156 5170.79296875 127.72368621826172 3893.119384765625 130.14637756347656 3607.111328125 132.47262573242188 2712.333984375 133.39956665039062 3102.180419921875 134.1408233642578 3037.661376953125 136.0508270263672 7164.1123046875 136.08702087402344 5470.89111328125 146.1235809326172 2740.286865234375 151.40826416015625 3213.008056640625 156.076904296875 125170.265625 162.06640625 4216.96923828125 165.07708740234375 3006.0751953125 181.1085662841797 4146.6650390625 184.3892822265625 2905.088134765625 190.06141662597656 17579.279296875 193.7139892578125 2970.3974609375 201.41787719726562 2969.77685546875 207.08790588378906 9687.896484375 212.8531494140625 2942.719482421875 235.08253479003906 8723.228515625 236.06680297851562 6302.30419921875 252.109130859375 3638.049072265625 253.09344482421875 10284.6982421875 270.1199035644531 13537.759765625 348.30126953125 101130.8828125 376.296142578125 180834.75 394.3067321777344 5485.7216796875 476.4500732421875 3705.1630859375 488.5899658203125 3040.143798828125 490.3388977050781 26808.02734375 491.3228454589844 27822.30859375 508.3174133300781 4942.72314453125 508.3222351074219 4847.5576171875 508.3498229980469 183978.609375 508.3697509765625 3256.1474609375 509.33392333984375 7003.73486328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8Y PEPMASS=484.374441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8Y SCANS=2497 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-001i-9511000000-c6428adc7af65921aa44 MS2_EXPLAINED_INTENSITY=0.9573 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.83976364135742 7413.59033203125 55.05427932739258 67506.546875 55.20121383666992 6225.18115234375 55.284912109375 7751.2685546875 56.04952621459961 61310.6171875 56.277427673339844 7181.380859375 57.06992721557617 47134.3984375 59.579071044921875 7672.14453125 62.08867263793945 6567.23828125 64.86234283447266 6329.50244140625 69.06983947753906 8552.3896484375 69.30699920654297 6981.05419921875 70.06514739990234 24607.224609375 71.0855712890625 20642.158203125 71.2999496459961 6493.9765625 72.07898712158203 7513.53466796875 72.07929229736328 13991.650390625 72.080810546875 720557.625 72.2581787109375 6948.7880859375 73.11847686767578 7019.525390625 79.73500061035156 7407.63720703125 81.00990295410156 6867.4658203125 82.79364013671875 7034.2431640625 83.06039428710938 454813.4375 84.0444107055664 1145220.75 84.08085632324219 32581.255859375 85.0284652709961 33576.41015625 85.10118103027344 21680.4765625 88.07573699951172 22516.08984375 89.05976104736328 9088.298828125 89.75930786132812 7029.99658203125 91.08772277832031 7144.25048828125 95.0855484008789 22970.0703125 99.8087158203125 6978.138671875 101.07101440429688 130630.234375 102.05496978759766 22696.556640625 102.09140014648438 25100.845703125 109.1014175415039 9380.0263671875 112.03933715820312 6563.1083984375 118.08648681640625 20715.142578125 118.1403579711914 7804.0712890625 128.3569793701172 6790.21923828125 129.06600952148438 51233.79296875 129.102294921875 19088.044921875 130.04664611816406 13228.916015625 130.0499725341797 606636.0625 130.05458068847656 9217.2412109375 133.63156127929688 6777.0791015625 138.09152221679688 7646.06103515625 140.86065673828125 6359.47265625 147.07650756835938 825567.1875 183.11293029785156 45044.33203125 196.96023559570312 6625.98095703125 202.1907501220703 7829.61572265625 214.74729919433594 6473.54248046875 228.13442993164062 26631.666015625 229.1182861328125 48331.4765625 238.25363159179688 7505.39404296875 239.23684692382812 7037.72802734375 256.263671875 490034.75 256.2724609375 7799.71044921875 310.3108215332031 25005.37109375 322.2745056152344 10164.04296875 334.7880859375 6756.7939453125 338.3058166503906 26220.666015625 339.30078125 64587.34765625 359.91729736328125 8639.57421875 367.29571533203125 384389.84375 368.2991027832031 6488.4814453125 420.97686767578125 7714.173828125 488.8601379394531 7635.095703125 500.946044921875 7196.40869140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX8Z PEPMASS=484.374558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX8Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX8Z SCANS=2756 ADDUCT=[M+H]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-000i-9211000000-42d6b476d8c757906950 MS2_EXPLAINED_INTENSITY=0.9735 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.21612548828125 4303.75341796875 55.05429458618164 14111.3828125 56.1486930847168 3778.597412109375 57.06991195678711 81989.96875 61.33135986328125 3994.689697265625 63.43645477294922 3705.157958984375 63.829654693603516 3955.86865234375 67.05426025390625 25693.779296875 69.06990814208984 64241.4609375 69.71757507324219 3847.3203125 70.02877044677734 111011.9921875 70.56090545654297 4477.40185546875 71.0855484008789 61384.38671875 72.08075714111328 5088.7587890625 73.03970336914062 6376.84130859375 75.87525177001953 3789.616943359375 81.06990051269531 43024.42578125 83.08557891845703 24817.017578125 84.0808334350586 11472.3115234375 85.03964233398438 10323.052734375 85.06478881835938 4809.529296875 85.1012191772461 34671.9453125 86.09465789794922 6698.17724609375 86.0964584350586 315577.71875 87.05531311035156 714535.4375 88.03934478759766 24642.3359375 88.05864715576172 6994.71630859375 89.05974578857422 14567.8486328125 93.06987762451172 4861.32958984375 95.0855712890625 61238.8828125 96.04437255859375 5734.7802734375 96.08075714111328 6114.74072265625 97.03958892822266 6003.37548828125 97.10126495361328 7972.33984375 97.47727966308594 3617.292724609375 98.02376556396484 32575.3125 99.05528259277344 5968.4013671875 108.48810577392578 3713.404296875 109.10125732421875 18410.83984375 110.02379608154297 39071.90234375 112.07552337646484 4418.9482421875 113.10741424560547 23944.900390625 115.05033111572266 45983.51171875 123.11688995361328 6166.13525390625 124.03946685791016 9317.2958984375 132.10198974609375 53433.33984375 133.06089782714844 30734.162109375 133.08599853515625 9183.001953125 135.25360107421875 3915.05810546875 137.13253784179688 5962.8740234375 138.09132385253906 24282.841796875 141.10226440429688 20445.365234375 151.14797973632812 4442.0166015625 155.11802673339844 35054.5546875 166.0863037109375 27768.638671875 170.01812744140625 4117.77880859375 175.54531860351562 3913.131103515625 183.1129608154297 46354.50390625 187.1078643798828 5673.13134765625 200.13954162597656 14487.03515625 208.4817657470703 4036.816162109375 211.10769653320312 6277.64404296875 212.09144592285156 7289.4892578125 221.22650146484375 10110.509765625 228.1343536376953 6397.46435546875 229.11886596679688 5446.20361328125 239.237060546875 100030.734375 246.1448516845703 10233.439453125 250.1420135498047 3785.850341796875 256.263916015625 23993.234375 257.1630859375 3772.491943359375 257.2478332519531 6450.64111328125 324.3265380859375 15690.8876953125 325.2852478027344 52655.1796875 327.2016906738281 6509.01953125 352.32183837890625 10595.1298828125 353.2799987792969 251524.125 384.4263916015625 4315.25830078125 421.34271240234375 169474.5 432.8683776855469 3960.355712890625 496.1820068359375 3771.552734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX90 PEPMASS=506.356262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Ile (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)28-21(19-22(27)30)25(32)29-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=CFZYRZNLIQUSPN-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX90 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX90 SCANS=2489 ADDUCT=[M+Na]+ EXACTMASS=483.36722 FORMULA=C26H49N3O5 SPLASH=splash10-0a4i-2800090000-89bf6af2fe502d298167 MS2_EXPLAINED_INTENSITY=0.4998 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.2619743347168 20283.47265625 56.37682342529297 3175.196044921875 56.53761672973633 3726.003173828125 57.28955841064453 2771.791748046875 65.76237487792969 2591.826171875 67.85182189941406 3196.77734375 68.72161865234375 2705.907470703125 72.08081817626953 2732.667236328125 83.06038665771484 22129.712890625 86.09644317626953 22650.68359375 89.38664245605469 3003.19091796875 91.98345184326172 3176.004150390625 92.87810516357422 2680.997314453125 93.04480743408203 13599.779296875 95.06038665771484 13849.5458984375 101.00736999511719 3426.259765625 105.06986236572266 6662.1533203125 105.74109649658203 3422.314453125 107.80522918701172 2853.972412109375 110.07138061523438 235297.40625 111.38887786865234 3104.36767578125 116.94326782226562 3216.413818359375 123.05307006835938 5687.68359375 124.03715515136719 6746.23876953125 126.3962631225586 3448.521484375 133.08636474609375 3424.704345703125 140.47593688964844 3468.112548828125 151.0479736328125 20546.462890625 152.03182983398438 13317.4482421875 156.0768280029297 129906.234375 156.08091735839844 5749.03125 167.24476623535156 3126.083984375 169.0584259033203 22803.787109375 184.0576934814453 3099.68310546875 185.77362060546875 2813.5673828125 202.48751831054688 3438.888427734375 207.9681396484375 3332.787109375 215.08067321777344 3092.3017578125 216.7847900390625 3895.328125 244.1850128173828 2756.242431640625 248.73397827148438 3081.891845703125 290.222412109375 2910.6474609375 311.645751953125 2631.693115234375 348.3011779785156 7609.6357421875 348.50335693359375 2870.022216796875 348.8804931640625 2746.8203125 376.2958984375 21855.771484375 389.2778625488281 4552.77685546875 407.2620849609375 3030.719970703125 407.2878112792969 30412.611328125 413.1545715332031 2761.631591796875 439.3672790527344 3288.64111328125 489.3299865722656 9143.1064453125 506.3315734863281 7249.1552734375 506.3565673828125 433993.46875 507.358642578125 3734.297607421875 507.362548828125 3838.2568359375 507.3908386230469 60327.53125 512.5728149414062 2933.909423828125 525.2791137695312 2867.6982421875 527.8528442382812 2739.648193359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX91 PEPMASS=499.385179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX91 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX91 SCANS=1502 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-003r-9702200000-0939f5104d0efc86cf61 MS2_EXPLAINED_INTENSITY=0.8824 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.4874382019043 13466.0859375 56.04951858520508 19026.830078125 57.06992721557617 17097.138671875 57.6627311706543 2624.615478515625 58.45890426635742 3012.783935546875 58.64109802246094 3158.322509765625 60.356319427490234 2836.783935546875 61.89508056640625 3215.290283203125 66.1493148803711 3133.4150390625 67.05426788330078 18539.984375 69.06996154785156 14035.7919921875 70.02876281738281 15110.013671875 70.0651626586914 11001.3798828125 71.08560180664062 8364.4833984375 71.95875549316406 3076.221435546875 72.61289978027344 2985.764892578125 74.02364349365234 4194.935546875 79.05433654785156 4385.96875 81.06990051269531 6978.0966796875 82.0651626586914 7077.806640625 83.07352447509766 3021.85693359375 84.08078002929688 1003811.0 84.08366394042969 6888.01708984375 85.06486511230469 6164.97802734375 85.0841293334961 7958.66357421875 85.10111999511719 5892.052734375 87.01374816894531 3444.353759765625 87.0553207397461 48215.26171875 88.03934478759766 23334.41796875 88.90691375732422 3317.60986328125 89.05974578857422 8320.0595703125 95.0491943359375 4212.86376953125 95.08553314208984 3738.86181640625 101.10739135742188 20855.162109375 103.0542221069336 5357.33642578125 103.54151153564453 2796.74609375 105.0699462890625 70104.3203125 108.03125762939453 3028.92626953125 110.07142639160156 3580.799072265625 111.09178924560547 22631.71875 112.0757827758789 16783.8828125 116.02411651611328 3047.985107421875 117.54085540771484 3150.372314453125 121.06515502929688 3085.967041015625 129.10235595703125 751150.9375 129.3244171142578 3151.599609375 130.0863494873047 36309.9921875 130.10565185546875 5252.9677734375 132.2658233642578 3384.7646484375 133.06088256835938 21967.0546875 133.0861358642578 4256.55322265625 147.08065795898438 8711.791015625 147.1128692626953 44507.01171875 157.64254760742188 2848.552978515625 179.36631774902344 3161.935791015625 184.10842895507812 4138.44482421875 195.8410186767578 3102.37548828125 199.10784912109375 4230.06103515625 209.09219360351562 7620.65234375 226.11891174316406 12811.875 231.04368591308594 2815.892578125 256.2633972167969 3749.53173828125 261.1562194824219 14837.31640625 266.1219177246094 3107.231201171875 322.31085205078125 4383.556640625 342.109619140625 3119.314697265625 349.3215026855469 33991.9765625 353.2805480957031 4528.9453125 367.3193359375 2837.453125 367.3320007324219 250847.640625 385.34246826171875 7454.78466796875 387.3064270019531 3363.5693359375 448.2901306152344 2978.9892578125 464.3477478027344 4857.34326171875 481.3756408691406 13247.3681640625 482.3588562011719 27333.498046875 499.3249206542969 3823.25634765625 499.38568115234375 254586.125 500.3688049316406 6791.60302734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX92 PEPMASS=499.385376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)29-22(20-23(28)31)25(33)30-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=HCBNVACGXFILIE-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX92 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX92 SCANS=1388 ADDUCT=[M+H]+ EXACTMASS=498.37812 FORMULA=C26H50N4O5 SPLASH=splash10-000t-9710300000-0140327c4baffac494a8 MS2_EXPLAINED_INTENSITY=0.7778 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.3312873840332 3064.9453125 55.4874267578125 14373.484375 56.049522399902344 8361.552734375 57.06989669799805 17730.02734375 67.05426025390625 12321.640625 69.03364562988281 3460.646728515625 69.0699691772461 4722.99365234375 70.02879333496094 29816.072265625 70.06524658203125 3716.92724609375 71.08560943603516 10292.935546875 72.20060729980469 2917.25830078125 72.52313995361328 2940.41650390625 74.29756927490234 2772.812255859375 81.03352355957031 5590.8251953125 81.06997680664062 3561.48876953125 81.35281372070312 3287.65625 83.55928802490234 2833.561279296875 84.07850646972656 3882.95703125 84.07891082763672 6687.63427734375 84.08081817626953 464925.59375 85.06490325927734 4814.8896484375 87.0440673828125 4243.1591796875 87.05534362792969 137425.046875 88.03937530517578 41245.91796875 89.05972290039062 16735.28515625 91.05429077148438 13034.33203125 91.06383514404297 3015.884033203125 92.13927459716797 3370.5419921875 95.08564758300781 8843.4951171875 95.967529296875 3005.496826171875 96.13874053955078 2822.37451171875 97.03987121582031 2999.867431640625 98.02364349365234 4740.66748046875 101.1075439453125 6172.5244140625 102.76263427734375 2670.773193359375 103.05440521240234 3904.14306640625 105.06991577148438 91358.8828125 106.07337951660156 3470.233154296875 111.09171295166016 8779.3056640625 112.07577514648438 8056.03515625 115.05029296875 5040.26953125 129.1024169921875 186764.359375 130.08642578125 85711.609375 133.08604431152344 4950.044921875 138.42002868652344 3031.74267578125 139.08670043945312 8220.7607421875 139.49375915527344 2866.66845703125 142.2947540283203 3551.8349609375 147.08058166503906 71219.453125 147.11294555664062 153045.46875 147.11672973632812 5829.953125 150.25491333007812 2837.904296875 153.09107971191406 6511.69873046875 156.1326904296875 2879.968505859375 157.0974578857422 3802.895751953125 167.08164978027344 3749.207763671875 178.4486846923828 4197.37451171875 184.10836791992188 9001.796875 186.696533203125 3030.4404296875 193.55201721191406 3080.877197265625 208.10818481445312 6444.25830078125 209.09237670898438 18876.818359375 226.11878967285156 18614.666015625 227.1028289794922 3673.233642578125 239.00662231445312 3164.167724609375 239.23727416992188 4881.13232421875 240.10585021972656 3238.9267578125 244.12925720214844 10883.205078125 253.15757751464844 3462.68212890625 256.26373291015625 3869.684326171875 261.1558532714844 15797.064453125 272.62957763671875 3019.2294921875 290.9899597167969 2812.510986328125 315.887939453125 2824.1767578125 322.3106994628906 6271.48486328125 325.2850341796875 7126.703125 332.3312072753906 3167.81591796875 349.97882080078125 2962.255126953125 353.2798156738281 19680.779296875 367.33251953125 4941.25146484375 378.4915466308594 2905.0244140625 379.3026123046875 2777.4990234375 394.6290588378906 2911.22705078125 399.1451721191406 2999.664306640625 442.4708251953125 2960.482421875 464.3494567871094 6189.25732421875 481.37469482421875 7462.72314453125 482.359375 13705.2275390625 499.32403564453125 3827.8505859375 499.3857116699219 338047.375 499.41094970703125 4839.4296875 500.3892517089844 11764.1630859375 521.333984375 3520.355224609375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX93 PEPMASS=518.358765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(34)31-24(22-26(30)33)28(35)32-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=ZNZNIYMDXCWBGW-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX93 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX93 SCANS=2588 ADDUCT=[M+H]+ EXACTMASS=517.35157 FORMULA=C29H47N3O5 SPLASH=splash10-0079-9411000000-806e2f2e3d65e35afd32 MS2_EXPLAINED_INTENSITY=0.9191 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.042720794677734 2593.491455078125 57.0699577331543 20456.068359375 59.060455322265625 24730.869140625 60.080833435058594 30619.775390625 67.05431365966797 15832.75390625 68.9195556640625 2962.81103515625 69.06999206542969 7743.45068359375 70.02880859375 42732.37890625 70.0652084350586 16674.23046875 71.068603515625 3574.0517578125 71.08553314208984 20409.951171875 71.83509826660156 2696.485107421875 75.53888702392578 2499.2734375 77.16075897216797 2703.666748046875 77.68219757080078 2948.186767578125 81.06993103027344 16171.634765625 83.08562469482422 14337.517578125 84.0808334350586 2751.05712890625 85.10127258300781 8690.251953125 87.05384826660156 2232.978271484375 87.05535125732422 261824.453125 88.03942108154297 11848.8828125 90.38521575927734 2714.336669921875 91.0543441772461 12677.314453125 95.0857162475586 14094.5595703125 97.1013412475586 6579.5517578125 98.0238265991211 6902.61865234375 103.05440521240234 11236.55859375 106.9559326171875 2850.74365234375 107.04936981201172 3303.8828125 109.10130310058594 6445.3349609375 110.0713119506836 8130.58056640625 113.27645111083984 3081.249267578125 114.79261016845703 3079.786865234375 115.05032348632812 10546.626953125 120.08097076416016 116548.9453125 123.11709594726562 4024.419921875 130.0653076171875 6707.26953125 131.04940795898438 3448.1259765625 154.06507873535156 2978.65185546875 166.0863800048828 43289.26953125 172.0757293701172 22880.09375 175.08680725097656 5679.72802734375 189.10255432128906 10740.607421875 190.3849639892578 2930.3447265625 199.08651733398438 4258.3154296875 200.07089233398438 9802.33984375 201.0755615234375 3612.201416015625 202.53244018554688 3042.431884765625 202.689208984375 3198.830078125 205.93661499023438 3212.6953125 217.09750366210938 12346.140625 219.1132049560547 3897.902099609375 239.2372283935547 35134.41796875 245.09207153320312 6460.54052734375 254.8495330810547 2940.78759765625 255.65939331054688 3124.275634765625 256.26416015625 6752.36669921875 257.38201904296875 3034.996826171875 325.2851867675781 25350.65625 338.0552978515625 3162.727294921875 353.2801818847656 90673.265625 451.0200500488281 3549.151611328125 455.3271484375 50026.40234375 518.3544921875 3358.091552734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX94 PEPMASS=468.343035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Pro (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)27-20(19-22(26)29)24(31)28-18-15-16-21(28)25(32)33/h20-21H,2-19H2,1H3,(H2,26,29)(H,27,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=ZHGCKGPPIVVJMZ-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX94 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX94 SCANS=2238 ADDUCT=[M+H]+ EXACTMASS=467.33592 FORMULA=C25H45N3O5 SPLASH=splash10-00di-9101000000-722743cc15d5bbafe037 MS2_EXPLAINED_INTENSITY=0.8693 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.50263214111328 2850.332763671875 56.44126510620117 3084.752685546875 56.58510208129883 3056.7392578125 57.06990051269531 11391.7548828125 59.01385498046875 2566.25341796875 59.937278747558594 3132.32958984375 69.50875854492188 2796.048828125 70.06083679199219 2870.48095703125 70.06513977050781 930091.5 70.06739044189453 4356.39111328125 70.06830596923828 2343.56787109375 71.0685043334961 39101.6328125 71.08558654785156 3673.433349609375 75.20801544189453 2917.284423828125 83.06043243408203 4151.013671875 83.67760467529297 3281.76025390625 84.04450988769531 3650.3369140625 86.09638977050781 3706.637451171875 87.04412841796875 3639.173828125 88.30830383300781 3284.430419921875 89.05973052978516 11738.943359375 91.05410766601562 2944.684326171875 93.64799499511719 2855.172119140625 95.0856704711914 4867.490234375 98.09645080566406 9702.8466796875 103.05432891845703 3876.533203125 105.06991577148438 44063.34765625 106.07328796386719 2790.9814453125 106.21829986572266 2887.232421875 110.07135772705078 40912.02734375 114.60799407958984 2969.955078125 117.78532409667969 2969.35693359375 121.06482696533203 8693.8154296875 121.25732421875 2871.078369140625 125.75216674804688 2629.71826171875 126.26179504394531 2646.5146484375 132.76870727539062 2843.703369140625 133.08607482910156 11370.0205078125 134.24581909179688 3060.9716796875 152.4032745361328 2917.82763671875 163.33526611328125 3436.36962890625 173.21128845214844 2792.900634765625 177.11256408691406 4627.05224609375 182.08216857910156 2917.031005859375 194.89166259765625 2992.311279296875 213.08717346191406 5687.56982421875 221.13845825195312 3240.961669921875 231.09771728515625 10148.9541015625 232.8090057373047 3105.76953125 236.17645263671875 4244.0771484375 264.1708068847656 10130.4755859375 292.36077880859375 3543.166748046875 305.9744567871094 2741.92822265625 308.2835998535156 4479.30126953125 308.2950439453125 115883.6640625 309.29815673828125 19069.5703125 324.3823547363281 2934.35986328125 336.2900085449219 72444.1328125 337.2938537597656 18385.958984375 411.358154296875 16511.02734375 413.221923828125 5331.82666015625 464.62347412109375 3008.792724609375 469.3283996582031 13685.76171875 469.3467102050781 5021.8525390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX95 PEPMASS=472.33794 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX95 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX95 SCANS=1973 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-0f89-9601100000-9d5805bf4836ad8aa6b5 MS2_EXPLAINED_INTENSITY=0.8804 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.50130081176758 3392.560302734375 53.034584045410156 2740.553955078125 54.23491668701172 3288.165771484375 54.27740478515625 2634.517578125 56.04948425292969 13015.923828125 57.06986999511719 15335.3642578125 59.84297180175781 2784.23046875 59.94062423706055 2660.46337890625 60.044403076171875 119358.2109375 60.582130432128906 3016.106689453125 67.13561248779297 3174.874755859375 67.3769302368164 3152.671630859375 68.9765853881836 2567.930908203125 70.02872467041016 5103.23974609375 71.08554077148438 7157.59716796875 71.85523986816406 2619.900634765625 74.02369689941406 4840.57373046875 74.06004333496094 57600.84375 75.06342315673828 3409.572265625 81.06989288330078 5203.8447265625 84.04438018798828 184506.53125 84.0460433959961 6335.76708984375 84.08078002929688 15771.8994140625 85.02843475341797 5749.9208984375 85.10112762451172 5144.0107421875 87.05530548095703 12515.4287109375 88.03929138183594 20154.376953125 91.05422973632812 24768.35546875 95.0855712890625 7240.8828125 96.0444564819336 5830.33642578125 96.64295959472656 3235.203857421875 102.05499267578125 127048.8671875 102.14752197265625 2782.951904296875 106.0498275756836 3733.400146484375 106.56259155273438 2837.482177734375 109.10118865966797 3467.57373046875 114.5745849609375 2709.99560546875 116.03433227539062 11922.6640625 120.06568145751953 11139.298828125 126.05503845214844 6258.47216796875 129.10250854492188 4207.84765625 130.0498809814453 36540.87109375 133.0608367919922 32276.564453125 134.06431579589844 5178.81591796875 138.05496215820312 7854.19287109375 143.3000030517578 3219.00341796875 144.4603271484375 2869.705322265625 146.590576171875 3542.469970703125 148.06048583984375 112294.9140625 150.8628692626953 3121.067138671875 154.04981994628906 5810.765625 180.90435791015625 3459.420654296875 190.3167724609375 3176.615966796875 198.12599182128906 2447.181884765625 198.37547302246094 2808.486328125 199.0714111328125 12483.8857421875 204.5014190673828 3477.250244140625 217.08206176757812 10368.50390625 227.3858642578125 2582.75634765625 231.3905792236328 3185.232666015625 235.0929412841797 5554.7109375 264.13604736328125 2935.078125 274.6982727050781 2896.57470703125 280.2000732421875 2915.371337890625 280.2633361816406 5124.849609375 285.616455078125 3135.732666015625 298.27392578125 6037.5029296875 311.87322998046875 3316.1650390625 312.28985595703125 4028.638671875 313.2931213378906 3403.602294921875 326.2690734863281 13330.8515625 340.2847900390625 9700.4287109375 356.24603271484375 3061.01708984375 364.8868408203125 3350.413818359375 368.27923583984375 29235.626953125 395.8414001464844 2883.9169921875 455.3117980957031 37571.09375 455.3304748535156 5676.51513671875 473.3099060058594 7762.7255859375 473.3455810546875 7172.26025390625 473.37847900390625 4625.92626953125 474.27581787109375 3889.72265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX96 PEPMASS=472.337982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX96 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX96 SCANS=1793 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-001i-8911100000-c074b87b8f3698e85fc1 MS2_EXPLAINED_INTENSITY=0.9358 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.08272933959961 3021.4951171875 55.054298400878906 4310.64013671875 55.763397216796875 3642.0498046875 56.04954147338867 16644.603515625 57.06991958618164 28964.01171875 59.04916000366211 4258.29248046875 59.795040130615234 3854.8095703125 60.04443359375 166577.65625 67.05427551269531 10565.076171875 67.51750946044922 2995.898681640625 69.06990814208984 6161.40625 70.02872467041016 8116.75390625 70.06510925292969 8521.4287109375 71.08554077148438 12751.0546875 75.7403335571289 2830.878173828125 81.06985473632812 11344.453125 83.06041717529297 80031.421875 83.08554077148438 4482.8173828125 84.04440307617188 421661.1875 84.08079528808594 159600.546875 85.0284652709961 4981.6103515625 85.1011962890625 5184.80859375 87.49539947509766 2998.038818359375 88.0757064819336 5308.04638671875 95.08556365966797 12590.2529296875 98.06008911132812 6028.943359375 101.07101440429688 53233.45703125 102.0550537109375 20757.763671875 105.0658950805664 9579.310546875 106.05001068115234 14680.81640625 108.18619537353516 3435.64404296875 109.1011962890625 5499.8125 110.07146453857422 3539.556884765625 111.05542755126953 4440.70751953125 116.0342788696289 8838.8046875 117.9931869506836 2930.893310546875 118.26200866699219 2912.702392578125 121.10102081298828 3395.995361328125 124.40704345703125 3006.539794921875 126.05514526367188 4275.55419921875 127.32878875732422 3064.6611328125 129.0658721923828 12922.486328125 129.1023712158203 87250.9375 129.71018981933594 3033.55322265625 130.04661560058594 6370.1650390625 130.0499725341797 293453.96875 130.08624267578125 8829.875 131.7328338623047 3310.840087890625 139.0503692626953 5105.572265625 147.0764923095703 409474.21875 147.11297607421875 11845.3701171875 170.04483032226562 9243.6962890625 171.0764923095703 5214.37451171875 198.13772583007812 3419.989013671875 199.0714111328125 24942.220703125 210.7237548828125 3536.872802734375 215.27825927734375 2980.623291015625 216.09788513183594 17826.869140625 217.0819854736328 14451.7001953125 217.78207397460938 2905.81201171875 219.77340698242188 3165.040771484375 219.92788696289062 2826.448974609375 234.1084747314453 12587.2255859375 239.2370147705078 3017.815673828125 256.263671875 90048.59375 272.4024658203125 3887.78076171875 280.263427734375 8721.001953125 308.2583923339844 15376.994140625 310.3370361328125 2957.4052734375 322.2738037109375 5268.052734375 326.269287109375 12529.4580078125 339.30084228515625 10907.8603515625 349.3208312988281 6138.29052734375 367.2955322265625 74923.296875 367.33203125 20350.4375 381.8645935058594 2957.478515625 385.3692626953125 2826.7978515625 437.30126953125 14206.076171875 454.3277282714844 40937.0703125 454.3631896972656 10460.287109375 472.3287353515625 17195.12890625 472.3747863769531 57195.5390625 473.3085632324219 5480.75048828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX97 PEPMASS=472.33786 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Thr (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)26-19(17-20(25)29)23(31)27-22(18(2)28)24(32)33/h18-19,22,28H,3-17H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=LLBVJZDUPAVGHP-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX97 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX97 SCANS=1883 ADDUCT=[M+H]+ EXACTMASS=471.33084 FORMULA=C24H45N3O6 SPLASH=splash10-0f80-9311100000-0bd952982fdcdef4427e MS2_EXPLAINED_INTENSITY=0.9008 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.49352264404297 2882.03857421875 51.12607192993164 2790.94775390625 52.533058166503906 2561.547119140625 52.551116943359375 2738.7060546875 53.32828140258789 2706.961669921875 55.05426788330078 4460.3115234375 55.96673583984375 2608.053955078125 56.04954147338867 23850.474609375 57.06992721557617 28585.1875 57.21909713745117 2955.10888671875 60.04444122314453 28714.56640625 62.79004669189453 2613.4287109375 62.79486846923828 2960.190673828125 64.3364028930664 2919.81689453125 64.38253784179688 3027.77587890625 65.65603637695312 2624.834228515625 66.41789245605469 2554.3427734375 67.03236389160156 2608.913330078125 67.0543441772461 11552.2744140625 69.06995391845703 6624.9189453125 70.02877044677734 44155.54296875 71.08556365966797 18559.4921875 71.52650451660156 2804.61181640625 73.7079849243164 2891.65576171875 74.06006622314453 18860.935546875 81.06996154785156 9492.2177734375 83.0604476928711 10479.62890625 83.08563995361328 8188.4111328125 84.0444107055664 64947.734375 84.08080291748047 62381.69140625 85.1012191772461 13244.548828125 87.05354309082031 6139.14013671875 87.05396270751953 2293.414794921875 87.0553207397461 210613.828125 88.03936767578125 12561.7373046875 89.05980682373047 4870.08056640625 90.9407730102539 2808.328125 95.08563232421875 17795.244140625 97.10122680664062 5008.19140625 97.80848693847656 4113.27294921875 98.02375793457031 4667.021484375 99.05542755126953 3373.56640625 100.15127563476562 2953.996337890625 101.07115936279297 5409.0517578125 102.05510711669922 12354.830078125 108.67499542236328 3269.687744140625 109.05882263183594 2728.28955078125 109.10125732421875 5749.6845703125 111.05533599853516 3975.685302734375 112.07560729980469 3772.03857421875 115.0503921508789 7984.494140625 120.06562805175781 18090.0 125.07113647460938 7677.19580078125 126.05514526367188 3176.876708984375 129.06602478027344 4943.91943359375 129.1023406982422 36152.546875 129.87747192382812 2590.27783203125 130.05001831054688 52263.921875 136.0393524169922 17885.7421875 143.08160400390625 3727.9736328125 147.07647705078125 46111.43359375 153.0660400390625 4180.69091796875 154.0500946044922 4555.4482421875 157.06092834472656 6189.44775390625 171.0765380859375 21809.4375 199.07162475585938 9422.1162109375 200.05538940429688 3353.49853515625 216.09815979003906 21137.025390625 217.08193969726562 8710.4970703125 234.10870361328125 3044.049072265625 239.23707580566406 26640.39453125 256.26373291015625 17559.814453125 292.738037109375 2783.310546875 315.26336669921875 3948.06982421875 325.2853698730469 13122.4677734375 340.4747009277344 3230.30126953125 353.2801513671875 60513.43359375 365.2801208496094 3405.4150390625 367.2953186035156 6785.244140625 367.33233642578125 7921.07763671875 374.6752624511719 2798.118896484375 391.29559326171875 6072.94580078125 409.3065185546875 4730.40576171875 437.3006286621094 23598.33984375 444.70526123046875 2722.646728515625 454.3278503417969 59401.7421875 454.3624572753906 7499.08935546875 455.31134033203125 12668.22265625 472.27569580078125 9181.1083984375 472.3282165527344 14630.2001953125 472.3739929199219 14994.8505859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX98 PEPMASS=557.369507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(37)34-26(21-28(32)36)30(38)35-27(31(39)40)20-23-22-33-25-18-16-15-17-24(23)25/h15-18,22,26-27,33H,2-14,19-21H2,1H3,(H2,32,36)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1 INCHIAUX=NSHKCVXFDYQRDS-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX98 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX98 SCANS=1756 ADDUCT=[M+H]+ EXACTMASS=556.36247 FORMULA=C31H48N4O5 SPLASH=splash10-03di-2902010000-e45c2ffafb5bf1eaeb90 MS2_EXPLAINED_INTENSITY=0.867 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.930137634277344 31955.95703125 64.93556213378906 5297.18896484375 67.05421447753906 7571.955078125 68.0494384765625 17687.623046875 70.06523132324219 5188.20166015625 71.08550262451172 9450.861328125 75.78936004638672 4770.97802734375 75.9539566040039 5008.068359375 81.04472351074219 29400.48046875 82.05260467529297 23936.841796875 82.5100326538086 5296.85009765625 83.0604019165039 349710.4375 84.08074188232422 10743.6455078125 85.1011734008789 7404.8154296875 87.04403686523438 5066.2138671875 89.05970764160156 21204.833984375 91.05427551269531 86600.734375 93.04476928710938 257875.953125 95.04911041259766 5629.23291015625 95.06043243408203 147846.59375 95.08555603027344 5954.66259765625 105.06991577148438 24310.1171875 106.9808120727539 4663.7998046875 108.44851684570312 5207.0126953125 110.07127380371094 2781322.75 110.07624816894531 11700.80859375 110.07786560058594 5532.0283203125 110.07872009277344 5870.13134765625 110.10079193115234 6129.48681640625 111.05525970458984 8643.1796875 111.07469940185547 17992.01171875 112.68447875976562 4598.3232421875 118.0653076171875 5837.65087890625 119.04927062988281 62208.8828125 121.0652847290039 6304.17041015625 127.47038269042969 4800.11474609375 133.0860595703125 12518.15234375 136.0724334716797 10239.7158203125 136.07579040527344 220259.703125 139.55865478515625 4585.01171875 156.0724639892578 7595.79248046875 156.07684326171875 612576.3125 166.061279296875 9623.5458984375 166.74972534179688 5479.6171875 190.4283905029297 4904.8037109375 208.69618225097656 5009.46826171875 220.97113037109375 5172.3603515625 228.0655517578125 4571.64404296875 228.11314392089844 16257.3671875 255.85018920898438 5865.68896484375 273.1342468261719 10273.248046875 283.2872619628906 5331.0849609375 293.13671875 4814.5986328125 301.1296691894531 16620.927734375 301.2420959472656 5620.91357421875 319.1403503417969 69353.203125 325.6846923828125 5293.08642578125 332.3061828613281 7031.73095703125 348.2808532714844 6797.58837890625 348.28717041015625 8317.5078125 348.3011169433594 346817.75 376.2960205078125 635955.6875 377.2989807128906 8592.1669921875 394.3061828613281 25542.81640625 439.5785827636719 5868.21337890625 478.8126220703125 5003.64697265625 501.7593078613281 5442.9541015625 511.69744873046875 5083.11962890625 537.7939453125 5446.22412109375 539.3596801757812 62523.0625 554.8121948242188 5139.27880859375 557.2621459960938 6472.32470703125 557.3699340820312 685985.5625 557.4138793945312 12336.22265625 558.3743286132812 12291.8662109375 576.254150390625 5302.35595703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX99 PEPMASS=470.358809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asn-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H47N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)27-20(18-21(26)29)24(31)28-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,30)(H,28,31)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=XLUIJOMZBVRRHH-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX99 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX99 SCANS=2498 ADDUCT=[M+H]+ EXACTMASS=469.35157 FORMULA=C25H47N3O5 SPLASH=splash10-0079-9201000000-a4e5b668a1b14509067f MS2_EXPLAINED_INTENSITY=0.9543 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.584999084472656 3334.038818359375 52.857666015625 2681.634033203125 52.860557556152344 3136.33251953125 55.0543098449707 27162.365234375 55.498085021972656 2736.088623046875 56.373329162597656 3444.0927734375 57.06991195678711 53172.26953125 59.04924392700195 4108.04345703125 61.317718505859375 3381.637451171875 65.51637268066406 3770.5791015625 67.05423736572266 20417.298828125 68.8481674194336 2755.759765625 69.0699234008789 7898.0166015625 70.02877807617188 51797.52734375 70.06519317626953 15366.97265625 71.0855712890625 31204.76953125 71.26434326171875 3020.977783203125 72.080810546875 219918.34375 72.2162094116211 2916.942138671875 74.02372741699219 4959.8857421875 80.01310729980469 3440.708984375 80.09703826904297 2784.47802734375 81.0699234008789 18896.658203125 82.0652084350586 8080.09228515625 83.0855941772461 17117.62109375 84.08074188232422 6352.49609375 85.03971099853516 5039.84375 85.10118865966797 17856.392578125 87.05531311035156 469666.75 88.03938293457031 24803.869140625 92.73319244384766 3550.161376953125 95.0855941772461 39831.1953125 96.08087921142578 6299.28369140625 97.10108947753906 7431.697265625 98.02369689941406 20447.029296875 99.09175872802734 8223.294921875 105.0699234008789 10810.80859375 106.07335662841797 5228.4228515625 109.1011734008789 18152.65234375 110.02378845214844 19196.7890625 110.07137298583984 10311.1748046875 111.07463073730469 3858.4189453125 114.35081481933594 2892.73193359375 115.0502700805664 13632.0546875 118.0864028930664 23190.50390625 121.5415267944336 3162.979248046875 123.11692810058594 11311.46875 124.07567596435547 7745.4833984375 127.08658599853516 15665.09765625 128.16650390625 2951.86083984375 133.06088256835938 36425.28125 137.13259887695312 4690.2568359375 141.10235595703125 54141.73828125 148.3180694580078 2903.55029296875 152.07066345214844 28389.458984375 159.64971923828125 3394.865966796875 163.3599090576172 3193.38330078125 169.09715270996094 23894.314453125 169.65858459472656 3059.46728515625 173.96377563476562 3120.06103515625 186.12380981445312 6641.96826171875 198.07627868652344 6157.1279296875 217.35450744628906 3081.688720703125 221.22653198242188 2847.144287109375 230.5277862548828 3510.71826171875 232.12977600097656 5350.2197265625 239.23716735839844 57781.3828125 256.26373291015625 13421.998046875 257.2476806640625 6004.32763671875 299.6813659667969 2905.779541015625 300.50494384765625 2958.303955078125 310.31109619140625 8721.521484375 325.28509521484375 37818.3359375 335.27008056640625 3852.121826171875 336.28997802734375 3844.336181640625 338.30572509765625 10623.7021484375 353.280029296875 159017.15625 379.3337707519531 3204.869873046875 407.3271179199219 112023.96875 471.3255615234375 4651.2470703125 480.74505615234375 3545.197265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9A PEPMASS=501.316925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Glu (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)26-20(18-23(31)32)24(33)27-19(25(34)35)16-17-22(29)30/h19-20H,2-18H2,1H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,34,35)/t19-,20-/m0/s1 INCHIAUX=WQPAXWWREXIWBU-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9A USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9A SCANS=1824 ADDUCT=[M+H]+ EXACTMASS=500.30977 FORMULA=C25H44N2O8 SPLASH=splash10-001s-9701000000-c21c85172f9e6ca69fab MS2_EXPLAINED_INTENSITY=0.9253 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.47936248779297 2505.771240234375 55.05432891845703 6483.27001953125 56.04951477050781 23634.794921875 57.06993103027344 22343.822265625 61.38652038574219 2647.138916015625 63.47287368774414 3255.300537109375 67.05429077148438 10872.0302734375 69.03351593017578 5257.24462890625 69.06997680664062 4224.54443359375 70.02877044677734 21451.412109375 70.065185546875 9903.431640625 71.0685043334961 2929.621337890625 71.08560180664062 9871.662109375 73.15343475341797 2852.43896484375 74.02369689941406 10703.3935546875 77.46602630615234 3139.59521484375 77.98822784423828 2929.061279296875 79.05425262451172 6618.345703125 80.44528198242188 3126.071044921875 81.06991577148438 12770.5107421875 83.08560943603516 3680.29736328125 84.04442596435547 302957.34375 84.08080291748047 29492.384765625 85.02845764160156 18786.677734375 85.04784393310547 4941.6357421875 85.06486511230469 9030.2353515625 85.08417510986328 4027.9736328125 85.10115814208984 4737.38330078125 86.37326049804688 3034.848388671875 87.05392456054688 3112.90234375 87.05530548095703 14000.3662109375 87.9056167602539 2850.756103515625 88.03935241699219 193663.9375 89.23841094970703 2812.69189453125 91.05432891845703 20720.42578125 93.06999969482422 4125.9814453125 95.08557891845703 10957.5087890625 96.73710632324219 2934.27392578125 98.0238265991211 3464.88330078125 98.30387115478516 3124.905517578125 102.05504608154297 182460.8125 105.0699462890625 4530.79052734375 109.06497955322266 5728.71728515625 109.10123443603516 4940.7802734375 111.05550384521484 3599.2900390625 111.0805892944336 10459.3828125 111.27142333984375 3194.771728515625 113.07086181640625 3470.8310546875 117.71784210205078 2949.178466796875 122.1131591796875 3499.45947265625 129.10235595703125 15008.4521484375 130.0500030517578 64726.49609375 130.10569763183594 5741.76708984375 133.0608673095703 8646.7099609375 133.1013641357422 3196.246826171875 134.04493713378906 10403.4326171875 134.41119384765625 2933.66845703125 136.03945922851562 20620.650390625 137.09609985351562 3900.47900390625 139.05027770996094 5430.4267578125 140.79652404785156 2910.5322265625 147.07679748535156 7889.3515625 147.08053588867188 64464.1640625 147.40589904785156 3097.1328125 148.060546875 187886.90625 148.064453125 6525.12841796875 153.09127807617188 12581.4228515625 165.09095764160156 5774.27099609375 171.10174560546875 19191.185546875 175.11997985839844 3251.145751953125 185.0560302734375 7630.01904296875 189.11244201660156 7878.0693359375 228.05038452148438 3939.6572265625 238.62266540527344 2986.101806640625 243.3043212890625 2910.062255859375 245.07696533203125 7520.91552734375 263.0873107910156 7831.85009765625 265.9711608886719 2897.775146484375 311.2447509765625 3708.329833984375 326.269775390625 5231.50390625 335.1855773925781 6260.388671875 340.2851257324219 8077.263671875 353.19647216796875 4073.203125 354.26385498046875 24503.37890625 354.2840576171875 4247.42578125 355.148193359375 3120.98974609375 368.27960205078125 48256.5 369.2835998535156 5960.77734375 392.0517578125 2687.665283203125 397.5090026855469 2837.31494140625 437.3018798828125 4146.345703125 464.75982666015625 3030.978271484375 464.788818359375 2725.166748046875 501.34912109375 3878.128173828125 501.3859558105469 23023.310546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9B PEPMASS=509.333313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-His (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)29-21(17-24(32)33)25(34)30-22(26(35)36)16-20-18-27-19-28-20/h18-19,21-22H,2-17H2,1H3,(H,27,28)(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t21-,22-/m0/s1 INCHIAUX=IZXAUPUWAPWFQP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9B USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9B SCANS=1678 ADDUCT=[M+H]+ EXACTMASS=508.32609 FORMULA=C26H44N4O6 SPLASH=splash10-03di-3902010000-cf67641d571f46dce650 MS2_EXPLAINED_INTENSITY=0.836 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.22079086303711 2750.239501953125 55.28330612182617 2942.597412109375 55.606082916259766 2697.394287109375 56.04954147338867 11046.5927734375 56.59276580810547 13473.1142578125 57.0699462890625 5429.52099609375 63.935508728027344 3404.3359375 67.05424499511719 3345.72265625 68.0495376586914 4838.73583984375 70.63225555419922 2883.69189453125 72.5151596069336 2903.5771484375 74.34541320800781 2889.77001953125 76.39466857910156 3312.09033203125 80.34135437011719 2712.232177734375 81.04476928710938 13526.9560546875 81.06985473632812 4741.06884765625 82.05257415771484 7314.23583984375 83.0604248046875 134645.671875 88.0394058227539 13981.5439453125 91.47954559326172 2956.32568359375 93.0447998046875 104438.6640625 95.05863952636719 5463.28564453125 95.0604476928711 47751.5625 96.10489654541016 3969.123779296875 96.33616638183594 4032.87744140625 97.41954803466797 3088.314453125 105.0697250366211 3026.95361328125 108.78538513183594 3088.709228515625 109.98416900634766 2917.281005859375 110.07137298583984 1039214.8125 110.0763168334961 4126.716796875 111.0748519897461 17451.0859375 121.03971862792969 4598.35205078125 122.84652709960938 3212.64794921875 128.91883850097656 3068.986328125 136.087158203125 5542.67822265625 138.066162109375 3298.458984375 143.18072509765625 3325.77880859375 156.07687377929688 81430.9375 157.0804443359375 5860.44384765625 159.94158935546875 3012.061767578125 175.4579315185547 2918.60400390625 190.06118774414062 4670.84765625 208.07188415527344 3707.13720703125 227.3883819580078 3747.882568359375 236.06689453125 3087.37744140625 238.2333984375 3454.681396484375 253.09359741210938 11343.8681640625 254.1096649169922 3032.308837890625 260.23681640625 2684.61474609375 271.1039733886719 30361.486328125 348.3011779785156 131270.421875 349.3050231933594 7030.2578125 376.2837829589844 2770.625732421875 376.2960510253906 200851.296875 377.30047607421875 17427.876953125 394.3072509765625 4980.7412109375 434.301513671875 3457.194091796875 463.6300354003906 3047.495849609375 491.3223571777344 27882.626953125 491.3428039550781 4120.4677734375 492.32659912109375 6275.705078125 495.3185729980469 3437.728759765625 509.3336486816406 252420.875 528.5308227539062 2820.934326171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9C PEPMASS=485.358307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9C USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9C SCANS=2861 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-000i-9300000000-5fa7808334ebcf1170db MS2_EXPLAINED_INTENSITY=0.9465 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.83493423461914 2753.2255859375 54.200679779052734 2996.768798828125 55.054325103759766 4025.296142578125 56.19451904296875 3120.363037109375 57.069942474365234 29307.169921875 57.825374603271484 2872.5947265625 66.3036117553711 3412.050048828125 66.86299133300781 3028.323486328125 67.05424499511719 10076.2822265625 69.06993103027344 43825.4765625 70.02879333496094 45742.921875 70.06515502929688 37010.109375 71.08560180664062 14782.0556640625 72.02208709716797 3019.637939453125 72.08081817626953 6317.64990234375 75.74147033691406 2822.363037109375 79.84098052978516 3149.92138671875 81.06988525390625 6389.98486328125 83.0855941772461 3806.1494140625 84.04444122314453 3633.953369140625 85.03970336914062 7693.04833984375 85.10116577148438 7582.3408203125 86.09646606445312 468851.90625 87.055419921875 7537.39404296875 88.03934478759766 522556.3125 89.0596923828125 5337.76904296875 89.38178253173828 3157.53369140625 93.46683502197266 2808.970703125 95.08560943603516 11254.5732421875 96.08076477050781 2642.432861328125 98.0238037109375 6895.63671875 102.0549545288086 3072.28662109375 109.1013412475586 6205.11328125 110.0237808227539 13319.52734375 110.3333511352539 2768.996826171875 112.14895629882812 2770.760009765625 112.98314666748047 2687.499755859375 113.10755920410156 7189.76171875 123.31922912597656 2804.0703125 123.55659484863281 3190.905517578125 128.12864685058594 3007.979736328125 131.2594757080078 2829.663330078125 132.10205078125 343279.09375 138.0911865234375 4598.064453125 140.96981811523438 3080.42041015625 141.10250854492188 15989.6201171875 142.72154235839844 2660.3310546875 151.25531005859375 3218.72607421875 155.11822509765625 6032.51708984375 156.10220336914062 6479.775390625 164.69317626953125 2932.743896484375 166.08665466308594 3766.1865234375 169.9031219482422 2906.225830078125 185.81764221191406 2824.343017578125 190.48985290527344 2917.285400390625 194.89056396484375 3253.4638671875 201.12356567382812 18198.66796875 212.09243774414062 4081.216796875 226.34796142578125 3124.965087890625 229.1183624267578 3547.636474609375 247.12925720214844 12536.1240234375 266.39569091796875 3156.3232421875 283.9274597167969 2941.41796875 320.9449157714844 3222.666015625 324.32684326171875 4665.87939453125 326.269775390625 7292.240234375 349.4193115234375 3345.756103515625 354.26416015625 91861.6328125 356.49005126953125 2856.255859375 380.3816833496094 3102.824951171875 421.3442077636719 7338.74267578125 473.55615234375 3262.43212890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9D PEPMASS=485.358551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ile (known isomers: 5; isobaric peaks in run: 5) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-21(19-23(30)31)25(32)28-24(26(33)34)20(3)5-2/h20-21,24H,4-19H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/t20-,21-,24-/m0/s1 INCHIAUX=VBBOBINHLMHODI-HFMPRLQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9D USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9D SCANS=2632 ADDUCT=[M+H]+ EXACTMASS=484.35124 FORMULA=C26H48N2O6 SPLASH=splash10-00di-9301000000-9cf0b817354391b85187 MS2_EXPLAINED_INTENSITY=0.9694 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 90684.7890625 56.04951858520508 19004.681640625 56.17207336425781 3313.401611328125 57.06989288330078 14484.970703125 58.363792419433594 2725.601806640625 62.821876525878906 2833.36865234375 67.05418395996094 3537.234619140625 69.06993865966797 3770.560302734375 70.0651626586914 23294.587890625 70.42816162109375 3271.17724609375 71.0855712890625 8877.6962890625 72.07813262939453 3958.738037109375 72.08081817626953 979062.0625 72.08316802978516 4066.838623046875 81.0699234008789 6528.64208984375 82.65718078613281 3129.171142578125 84.04443359375 309012.25 84.0807876586914 5267.685546875 85.02851867675781 6971.97802734375 85.10124206542969 5464.880859375 85.61388397216797 2891.295166015625 86.09648132324219 11954.3818359375 89.05968475341797 4787.5556640625 95.08565521240234 6803.3134765625 96.48196411132812 2945.32763671875 101.07085418701172 3374.777587890625 102.0550765991211 214642.734375 102.05738067626953 6038.56396484375 113.85531616210938 2839.10107421875 118.0864486694336 19964.859375 130.05001831054688 47711.0859375 133.086181640625 3764.57958984375 138.11651611328125 2870.624755859375 138.7749481201172 4195.71826171875 148.06057739257812 233314.09375 148.93141174316406 2745.462646484375 170.43382263183594 3381.834228515625 206.58299255371094 3280.017333984375 212.76177978515625 2808.62109375 229.1182403564453 5020.9169921875 245.24888610839844 3094.98974609375 247.1293487548828 4191.8271484375 259.63555908203125 2987.895751953125 300.8011474609375 2823.767822265625 310.3106994628906 125648.28125 312.6039733886719 2963.89111328125 337.0645751953125 3049.103515625 338.30572509765625 105827.515625 340.285400390625 14727.9130859375 347.74896240234375 3283.017333984375 368.2797546386719 68773.65625 485.3586120605469 4744.49658203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9E PEPMASS=500.36911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9E USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9E SCANS=1634 ADDUCT=[M+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-0ue9-9501050000-2cee4a8a1045a46e6868 MS2_EXPLAINED_INTENSITY=0.7175 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.79051208496094 3652.957763671875 54.49721908569336 3824.6025390625 55.054264068603516 11602.08203125 55.59672927856445 7475.95751953125 55.5980110168457 45054.54296875 56.049495697021484 19618.517578125 57.0699348449707 51945.7734375 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501.3846435546875 13587.927734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9F PEPMASS=482.358643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Lys (known isomers: 3; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)28-22(20-24(31)32)25(33)29-21(26(34)35)17-15-16-19-27/h21-22H,2-20,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-/m0/s1 INCHIAUX=XMZNWROAKDMAKP-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9F USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9F SCANS=2252 ADDUCT=[M-H2O+H]+ EXACTMASS=499.36214 FORMULA=C26H49N3O6 SPLASH=splash10-00di-9003000000-5811f503f8a46743710d MS2_EXPLAINED_INTENSITY=0.9215 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.97801208496094 3677.5439453125 55.05427551269531 3340.3173828125 57.06991958618164 58615.0 57.91987991333008 3112.16162109375 59.049171447753906 6242.6044921875 60.519229888916016 2786.410400390625 61.14532470703125 3510.968017578125 62.126773834228516 2848.001220703125 62.626670837402344 2894.078125 68.0494384765625 5532.47998046875 68.9769058227539 2831.2431640625 69.06990814208984 7916.8427734375 69.0860595703125 3088.175048828125 69.10458374023438 2785.248779296875 69.86597442626953 2835.074951171875 70.06239318847656 3759.865478515625 70.06278991699219 4118.37646484375 70.06512451171875 1285528.0 70.0675277709961 5788.40966796875 70.06873321533203 2642.594970703125 71.06842803955078 3238.625244140625 71.0855484008789 46874.57421875 71.84955596923828 2410.03271484375 73.06478118896484 4099.59716796875 82.78140258789062 2650.90771484375 83.08552551269531 4290.31787109375 84.04444122314453 16349.017578125 84.0807876586914 8341.6240234375 85.10120391845703 24096.28515625 88.3941650390625 3350.23681640625 88.49639892578125 2897.646240234375 89.05973815917969 110784.7421875 91.92977142333984 2826.21630859375 97.1011734008789 4514.77734375 98.09642028808594 8121.7451171875 101.0710678100586 5273.587890625 106.50151062011719 3246.406005859375 110.07138061523438 8489.9560546875 113.1327133178711 4225.8642578125 115.08659362792969 4084.00146484375 116.14127349853516 2687.10400390625 122.3072738647461 2895.486328125 123.7623062133789 3386.68701171875 130.05001831054688 14330.65625 130.08641052246094 6296.93408203125 131.07061767578125 2719.717529296875 133.08604431152344 60348.8359375 147.07652282714844 11939.8232421875 149.00726318359375 2958.31103515625 159.64561462402344 3101.25439453125 172.16029357910156 3092.9130859375 177.11216735839844 23842.294921875 181.185546875 2831.232177734375 183.2110137939453 3350.7724609375 195.1227264404297 7398.6044921875 203.24905395507812 2813.049072265625 221.1382293701172 4441.52294921875 238.34405517578125 3303.620361328125 239.14938354492188 5313.16943359375 244.12950134277344 24865.48046875 271.263427734375 6447.669921875 283.17529296875 63765.16796875 285.73297119140625 3219.052734375 308.29498291015625 267527.1875 315.2894592285156 6725.6259765625 336.2898864746094 275572.5625 337.29364013671875 3902.869140625 343.0534362792969 3122.202392578125 353.3160705566406 4825.97216796875 372.2933654785156 3479.86376953125 421.35333251953125 4682.17431640625 456.5299072265625 3273.849609375 464.34844970703125 5551.9365234375 465.378662109375 54415.265625 482.3307800292969 4283.6953125 482.35888671875 28908.349609375 482.3955993652344 13472.1904296875 512.0205078125 3801.310546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9G PEPMASS=519.342834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9G USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9G SCANS=2667 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-00di-0900000000-a519047d2340e706a1e5 MS2_EXPLAINED_INTENSITY=0.9222 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.711273193359375 3040.427490234375 69.06993103027344 3709.766845703125 71.67985534667969 3154.46826171875 74.02375793457031 4660.6220703125 78.29007720947266 2841.389404296875 79.03875732421875 2579.995849609375 86.09651184082031 6776.63916015625 87.0553207397461 3530.800048828125 88.03932189941406 3335.01416015625 91.0003890991211 2634.18359375 91.05419158935547 4254.96826171875 93.0698471069336 6897.0302734375 103.0543441772461 29742.091796875 110.0713882446289 3220.248046875 120.0809097290039 455821.625 121.08429718017578 9699.5615234375 133.06092834472656 5745.13818359375 163.76876831054688 2744.669677734375 167.05648803710938 3883.548583984375 168.0489501953125 4130.4228515625 183.21534729003906 3113.9150390625 204.03240966796875 2659.945068359375 205.73617553710938 3025.437255859375 233.7799835205078 2849.49169921875 234.62277221679688 3612.638427734375 244.64511108398438 2803.74560546875 244.99107360839844 3279.12548828125 358.31036376953125 26365.212890625 386.3054504394531 11153.185546875 422.29229736328125 3126.09619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9H PEPMASS=519.342896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(32)30-24(22-27(33)34)28(35)31-25(29(36)37)21-23-18-15-14-16-19-23/h14-16,18-19,24-25H,2-13,17,20-22H2,1H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=PYIZDBOHNTZLBY-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9H USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9H SCANS=2744 ADDUCT=[M+H]+ EXACTMASS=518.33559 FORMULA=C29H46N2O6 SPLASH=splash10-000i-3900000000-07859287d35841641bda MS2_EXPLAINED_INTENSITY=0.9258 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.95527267456055 3590.830810546875 57.06992721557617 7811.5078125 58.439334869384766 3158.360107421875 62.992645263671875 2963.167236328125 64.17916870117188 3374.4716796875 65.45848083496094 2848.07958984375 66.65328979492188 2639.0908203125 70.02873229980469 5768.228515625 71.07353973388672 2835.88623046875 71.08555603027344 5007.876953125 71.12066650390625 2695.78662109375 72.08087158203125 46149.0390625 73.1583251953125 3101.0146484375 78.48294830322266 3398.58837890625 80.697021484375 2834.5126953125 81.0699234008789 4198.7021484375 88.03933715820312 47973.81640625 88.91790008544922 2651.742431640625 89.42952728271484 2854.5908203125 91.0523452758789 3360.795166015625 91.05427551269531 129717.2890625 95.08560943603516 5439.12841796875 95.89702606201172 2624.076416015625 102.17290496826172 2903.627197265625 103.05436706542969 14101.4970703125 107.04927062988281 7042.337890625 114.40003204345703 3087.8369140625 118.0652847290039 8804.0 118.08641052246094 18196.66015625 119.04928588867188 77503.703125 120.08091735839844 142694.125 125.46574401855469 3006.470703125 125.9719009399414 3044.69970703125 136.0758056640625 495167.09375 155.60752868652344 2692.33251953125 158.86776733398438 3648.86669921875 165.61622619628906 2960.168212890625 166.08641052246094 49872.765625 167.84100341796875 2807.555419921875 187.91220092773438 2765.512451171875 200.0708770751953 4275.09716796875 205.96946716308594 2896.66943359375 255.52828979492188 2636.518310546875 275.1498718261719 3064.348388671875 280.9757385253906 2851.285888671875 286.4860534667969 3065.5146484375 354.2640686035156 7635.5302734375 374.3055114746094 53743.63671875 402.3006591796875 25146.6328125 477.930908203125 3291.869140625 520.3717651367188 9343.1943359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9I PEPMASS=486.353455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Pro (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(19-23(29)30)24(31)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,29,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=JERDZSWLKBXROM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9I USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9I SCANS=1966 ADDUCT=[M+NH3+H]+ EXACTMASS=468.31994 FORMULA=C25H44N2O6 SPLASH=splash10-001i-9811100000-edf747889feec6a04391 MS2_EXPLAINED_INTENSITY=0.9327 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.900840759277344 3160.047607421875 55.05428695678711 5424.1298828125 55.784847259521484 3045.470458984375 56.04950714111328 58621.72265625 57.033546447753906 6573.4482421875 57.069923400878906 29026.560546875 59.56256866455078 2918.213623046875 62.11994934082031 2906.7646484375 64.07066345214844 3006.73876953125 65.57147216796875 3411.75439453125 67.05435943603516 6977.38525390625 69.06990051269531 8116.546875 70.06512451171875 5838.03173828125 71.0855484008789 17348.1015625 72.94217681884766 3121.48583984375 74.05879974365234 5315.814453125 74.06005096435547 236034.78125 75.04398345947266 3305.962646484375 80.54647827148438 2990.10009765625 81.06990051269531 6991.89208984375 83.05884552001953 6711.76611328125 83.06040954589844 109855.65625 83.08552551269531 4065.899658203125 84.04278564453125 6272.76513671875 84.04440307617188 490826.34375 84.08080291748047 136523.375 84.28325653076172 2895.288330078125 85.02843475341797 11845.46875 85.10116577148438 9148.9521484375 86.44718170166016 2939.3671875 88.0757064819336 7337.10986328125 93.06989288330078 3397.81298828125 93.45247650146484 2744.9892578125 94.44981384277344 2882.28076171875 95.08563232421875 15581.294921875 96.2285385131836 2895.134521484375 97.22822570800781 3287.245361328125 101.07099914550781 59062.24609375 101.34388732910156 2703.033447265625 102.05503845214844 18073.798828125 109.10122680664062 6377.12646484375 112.11227416992188 2781.473876953125 114.18606567382812 3042.5 120.06564331054688 10350.39453125 127.27658081054688 2797.678466796875 128.85914611816406 2752.980224609375 129.0660400390625 8612.7109375 129.1023406982422 77010.8125 130.04995727539062 371017.8125 130.0865020751953 5200.28173828125 133.0608367919922 5610.8349609375 133.8959197998047 3063.68310546875 135.61399841308594 3490.947265625 140.07058715820312 4948.7548828125 147.0687255859375 3899.484130859375 147.0764923095703 515778.84375 147.1129150390625 5483.67724609375 166.29568481445312 3054.25244140625 170.04483032226562 6480.08154296875 176.84913635253906 3169.122314453125 179.25323486328125 2856.771484375 182.01052856445312 2689.775634765625 207.05548095703125 3166.707763671875 207.77688598632812 3059.458251953125 210.4351806640625 3396.261962890625 212.10292053222656 7310.8857421875 213.08700561523438 21993.263671875 230.1136016845703 10723.2265625 231.0979461669922 3352.49609375 239.2369842529297 3900.132080078125 247.28472900390625 3364.900634765625 248.1244354248047 6400.00830078125 249.30081176757812 3068.59619140625 256.2636413574219 107025.875 259.7823486328125 3949.64599609375 294.2795104980469 5177.83984375 296.2589416503906 5280.185546875 304.8167724609375 3178.98095703125 312.2899475097656 15216.5625 322.2743835449219 11700.39453125 339.3008117675781 11996.904296875 340.2847595214844 19135.314453125 342.1380920410156 3333.62939453125 349.32159423828125 4365.33154296875 367.2955322265625 66431.9140625 367.33209228515625 19205.873046875 385.34283447265625 3392.584228515625 386.6508483886719 3221.36474609375 451.3164978027344 20294.0625 468.3436279296875 48263.390625 468.378662109375 31066.513671875 486.25714111328125 2992.141357421875 486.390869140625 40149.7578125 487.3257141113281 8011.64892578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9J PEPMASS=459.306274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)24-18(16-21(28)29)22(30)25-19(17-26)23(31)32/h18-19,26H,2-17H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t18-,19-/m0/s1 INCHIAUX=POWOLNGPLPZRDR-OALUTQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9J USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9J SCANS=1854 ADDUCT=[M+H]+ EXACTMASS=458.2992 FORMULA=C23H42N2O7 SPLASH=splash10-03dr-9311000000-7df37f4fd1ec3ee2c599 MS2_EXPLAINED_INTENSITY=0.8726 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.0788459777832 3143.94384765625 55.0543327331543 4223.33544921875 57.069950103759766 18652.205078125 57.98716354370117 2571.422119140625 60.044456481933594 167794.296875 64.50043487548828 2644.060791015625 66.17102813720703 3294.955322265625 70.02876281738281 16061.611328125 71.08553314208984 6740.84423828125 74.02374267578125 9423.3818359375 81.0699234008789 4125.51025390625 83.08556365966797 3981.5966796875 84.08087158203125 15650.482421875 85.08412170410156 4041.035400390625 85.10124206542969 6139.8173828125 85.23213958740234 3213.064208984375 87.05535125732422 7654.21044921875 88.03935241699219 109397.296875 89.05982971191406 2955.357421875 90.02009582519531 3348.15869140625 92.7907943725586 3321.6337890625 95.08563232421875 5972.92724609375 105.34980010986328 3173.57763671875 106.04998016357422 27776.548828125 107.44464111328125 2704.652099609375 109.10134887695312 5004.62939453125 114.77442932128906 3066.03369140625 116.03431701660156 13482.80078125 123.73041534423828 2804.105224609375 126.09141540527344 3397.255126953125 129.10238647460938 5935.34033203125 131.0296630859375 2730.997314453125 133.06100463867188 6844.4140625 134.044921875 27066.59375 140.0343017578125 4824.82373046875 145.02281188964844 2637.715576171875 145.4611053466797 2878.283447265625 150.02450561523438 3010.620849609375 157.06105041503906 3352.034912109375 162.97361755371094 2799.477783203125 163.33322143554688 2598.556640625 163.8740234375 2755.59716796875 178.20547485351562 2680.204833984375 193.5150146484375 2856.14501953125 195.75502014160156 3041.819091796875 203.06639099121094 16573.998046875 204.558837890625 2992.742431640625 221.07720947265625 10764.1455078125 257.85870361328125 3434.218994140625 266.27191162109375 3173.568115234375 298.27447509765625 8370.591796875 308.2587585449219 3323.597900390625 310.2743225097656 11591.748046875 312.0819091796875 2901.685546875 322.94818115234375 2887.302734375 326.2691345214844 29476.91796875 354.2642822265625 9842.3095703125 362.3092956542969 3089.281982421875 379.5265197753906 2906.859130859375 395.2915954589844 3756.6220703125 441.295654296875 29876.541015625 441.3093566894531 2611.49609375 459.3291931152344 5159.97021484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9K PEPMASS=473.321899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9K USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9K SCANS=1947 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-01qa-9601000000-edd925b955c168d1a7b6 MS2_EXPLAINED_INTENSITY=0.9306 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.210609436035156 3218.803955078125 55.05424118041992 7019.66015625 56.04956817626953 12274.3798828125 57.069950103759766 21959.07421875 59.36527633666992 3265.64501953125 60.04444885253906 240821.046875 62.80879592895508 3173.10595703125 63.137996673583984 2954.369384765625 65.53974914550781 3068.11083984375 67.05426788330078 5665.4716796875 68.86994171142578 2914.328125 69.06990051269531 3282.034423828125 70.02876281738281 7001.572265625 70.06517791748047 2820.427734375 71.08554077148438 8979.95703125 72.3124008178711 2837.697265625 73.70867919921875 2753.16796875 74.02371978759766 4539.81689453125 74.06008911132812 16570.228515625 80.04949188232422 4103.73876953125 81.06997680664062 6893.54541015625 82.27291870117188 3025.78271484375 83.0855941772461 3465.865966796875 84.04442596435547 233281.59375 84.08086395263672 17531.154296875 85.02848052978516 6091.93603515625 85.10120391845703 7122.8330078125 87.05536651611328 16198.177734375 88.03941345214844 3857.257080078125 91.05426025390625 18433.525390625 95.08563995361328 7895.033203125 96.04442596435547 3082.7548828125 97.97080993652344 2531.627685546875 98.06005859375 4036.10693359375 102.05506134033203 115818.1953125 104.15213775634766 3405.937255859375 105.11640930175781 3545.083251953125 106.04994201660156 4644.5283203125 106.12814331054688 3059.61572265625 109.10139465332031 4131.263671875 110.0715103149414 4697.0517578125 116.03437042236328 3911.623291015625 121.71199798583984 3117.689208984375 122.20230865478516 3056.10888671875 126.05496215820312 5734.8955078125 129.10247802734375 7198.0009765625 130.0500030517578 60468.390625 133.06101989746094 11523.3701171875 137.94224548339844 2794.77294921875 138.0550537109375 13897.94140625 148.05715942382812 2809.79443359375 148.060546875 234407.015625 148.06448364257812 5878.79443359375 168.06593322753906 3636.224853515625 171.07675170898438 5110.19921875 199.0713653564453 11967.0283203125 200.48223876953125 2864.730712890625 217.08213806152344 14541.548828125 221.30776977539062 3150.05126953125 230.0069122314453 3004.240966796875 232.17178344726562 3029.238525390625 235.09249877929688 21049.24609375 278.0581359863281 2780.591552734375 279.18572998046875 3187.33447265625 280.26385498046875 4436.96875 298.2747497558594 11032.19140625 308.2585754394531 6950.7216796875 326.2691345214844 45496.71875 326.2801818847656 4432.10302734375 358.03057861328125 2837.451904296875 368.28009033203125 17582.22265625 455.31201171875 41320.1015625 455.3304138183594 3673.265869140625 473.3092041015625 16189.8310546875 473.3454895019531 10606.2841796875 473.37982177734375 3575.658935546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9L PEPMASS=473.322021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)25-19(17-21(29)30)23(31)26-22(18(2)27)24(32)33/h18-19,22,27H,3-17H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t18-,19+,22+/m1/s1 INCHIAUX=WMCXJORXYFCZLN-DXIQSLLYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9L USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9L SCANS=1997 ADDUCT=[M+H]+ EXACTMASS=472.31485 FORMULA=C24H44N2O7 SPLASH=splash10-00ei-9401100000-9eb922a71f760bf99274 MS2_EXPLAINED_INTENSITY=0.9364 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.68880844116211 2695.100341796875 56.04951095581055 39160.54296875 57.03355026245117 4031.646240234375 57.069950103759766 19923.904296875 58.065208435058594 3856.82763671875 58.58616256713867 2852.2265625 60.044437408447266 62678.015625 62.78248977661133 3198.508544921875 66.19559478759766 2853.77392578125 67.0542984008789 6815.8603515625 69.06993103027344 4448.0068359375 70.02882385253906 14432.0205078125 70.06526184082031 3598.358154296875 70.31493377685547 2531.07421875 71.0855484008789 11035.4072265625 74.02367401123047 11793.40234375 74.06006622314453 191790.640625 78.38450622558594 2685.211669921875 80.04948425292969 2878.708984375 81.0699234008789 8813.05859375 83.08556365966797 3051.36962890625 84.04441833496094 112815.8828125 84.04603576660156 3792.783935546875 84.08074951171875 16129.2822265625 87.05533599853516 8689.5126953125 88.0393295288086 136756.890625 89.56157684326172 3664.90869140625 91.05433654785156 18076.40234375 92.44387817382812 2658.89404296875 95.08557891845703 9103.3505859375 102.05500793457031 87664.2578125 105.69287109375 3652.65283203125 106.05005645751953 3436.593994140625 109.10124969482422 4468.2783203125 111.05538940429688 3202.744384765625 111.91866302490234 3231.047607421875 116.03446960449219 3168.49609375 118.47750091552734 2549.078125 120.06562805175781 81189.125 126.05487823486328 5439.07421875 129.10231018066406 11115.119140625 129.529052734375 2690.754638671875 130.0499725341797 44978.59375 133.0607147216797 14651.939453125 134.0448760986328 5853.95654296875 136.03936767578125 6884.162109375 138.05502319335938 5613.30029296875 148.06048583984375 50407.5546875 157.06109619140625 3284.263916015625 165.4037628173828 3014.435302734375 171.0766143798828 4232.4130859375 185.08999633789062 3042.7392578125 190.1851043701172 3072.559814453125 198.17352294921875 3195.935791015625 199.07150268554688 8154.4169921875 207.10101318359375 2951.456298828125 217.08204650878906 28267.80859375 224.7061309814453 3170.891845703125 235.09242248535156 8076.77880859375 235.1316680908203 2970.81787109375 247.35263061523438 3408.80810546875 283.5634460449219 2831.311279296875 293.6031188964844 2976.060546875 296.2588806152344 2566.981689453125 306.2510986328125 3037.45361328125 308.2588195800781 2918.9130859375 312.2900085449219 30930.10546875 313.29302978515625 3906.23828125 326.2689208984375 8278.69140625 340.2850341796875 30817.15234375 354.2642517089844 23911.05078125 368.28021240234375 9785.0068359375 437.3004455566406 4420.01708984375 455.311767578125 66507.3359375 455.3316345214844 5429.12451171875 473.30938720703125 11790.751953125 473.3464660644531 3984.321044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9M PEPMASS=471.342804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Asp-Val (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H46N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-20(18-22(29)30)24(31)27-23(19(2)3)25(32)33/h19-20,23H,4-18H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t20-,23-/m0/s1 INCHIAUX=YAGGXOAXHYUJTK-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9M USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9M SCANS=2597 ADDUCT=[M+H]+ EXACTMASS=470.33559 FORMULA=C25H46N2O6 SPLASH=splash10-00ri-9301000000-be6951c6635e40aa1f3a MS2_EXPLAINED_INTENSITY=0.8825 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.68552780151367 3126.85107421875 52.920345306396484 2643.30078125 53.64288330078125 3300.6015625 55.054283142089844 18573.04296875 56.049560546875 2960.12158203125 56.78804397583008 2890.726318359375 57.069942474365234 18351.75390625 57.33962631225586 3146.095703125 67.05440521240234 3193.2685546875 70.02879333496094 21018.4453125 71.08560943603516 12547.8525390625 72.080810546875 265021.96875 73.25506591796875 2921.147705078125 74.48938751220703 3235.868896484375 80.55561828613281 2984.5751953125 81.05266571044922 2839.01708984375 81.0699462890625 5671.00439453125 81.71460723876953 3132.679443359375 82.065185546875 3204.024169921875 84.04454040527344 5008.7529296875 85.10115814208984 6142.830078125 85.79108428955078 2959.446044921875 87.0552749633789 4504.5771484375 88.03934478759766 317677.21875 93.73643493652344 2750.834716796875 95.08557891845703 9599.3876953125 98.0237045288086 4630.6787109375 99.09162902832031 3067.09716796875 100.1858901977539 2820.43017578125 100.79366302490234 2740.15087890625 102.05500793457031 3185.270751953125 105.93671417236328 2897.22802734375 110.0714340209961 3544.57373046875 118.0864028930664 172854.0625 127.08670043945312 9398.912109375 133.0860595703125 5133.830078125 136.46868896484375 2939.837646484375 137.2123565673828 2616.025390625 142.08621215820312 4263.37060546875 145.1238250732422 3014.720947265625 147.50555419921875 3313.291259765625 152.07064819335938 13476.9150390625 155.9578399658203 3098.862548828125 179.1891326904297 2770.66259765625 184.90066528320312 2919.301025390625 187.1079864501953 9934.4345703125 198.07644653320312 3563.2666015625 203.7744903564453 3111.046875 233.11354064941406 6690.96533203125 239.3008270263672 2956.58740234375 239.841552734375 2738.25830078125 246.80276489257812 3094.1591796875 255.66172790527344 3263.35009765625 271.9306640625 2742.2373046875 294.280029296875 3788.57958984375 306.8683166503906 2928.21923828125 326.26947021484375 6817.29052734375 326.71612548828125 3515.54833984375 338.3046569824219 3603.938232421875 339.8202209472656 3061.5517578125 354.26409912109375 59602.94140625 370.72113037109375 2946.074462890625 407.3271484375 4893.57568359375 408.3320007324219 3027.41455078125 425.6092529296875 2943.071044921875 436.8278503417969 2964.187255859375 465.86419677734375 3235.246826171875 471.32464599609375 17924.33203125 471.3659362792969 5063.947265625 490.0088806152344 3548.365966796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9N PEPMASS=515.332581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Glu-Glu (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(16-18-23(30)31)25(34)28-21(26(35)36)17-19-24(32)33/h20-21H,2-19H2,1H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=BFSJHBBYAYIGRG-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9N USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9N SCANS=1922 ADDUCT=[M+H]+ EXACTMASS=514.32542 FORMULA=C26H46N2O8 SPLASH=splash10-0f89-9702000000-cc588d4c90d265079371 MS2_EXPLAINED_INTENSITY=0.8826 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049522399902344 37838.05859375 57.069915771484375 11322.279296875 57.14504623413086 3205.012451171875 57.89436340332031 2563.55712890625 61.045936584472656 2717.904052734375 65.46186828613281 3246.487548828125 70.06520080566406 22221.83203125 71.06851959228516 3059.935302734375 71.0855941772461 10358.4892578125 74.06018829345703 7021.28076171875 81.06988525390625 5628.90869140625 84.04443359375 455485.53125 84.08084106445312 36270.0625 85.02842712402344 16074.373046875 85.04777526855469 6086.3115234375 85.08412170410156 6261.32275390625 85.1012954711914 7588.884765625 87.1037368774414 3058.6240234375 88.92481231689453 2899.5322265625 89.05977630615234 11607.1845703125 95.08565521240234 6025.18505859375 95.11369323730469 2996.829833984375 97.63787078857422 3066.08447265625 102.05506896972656 312905.34375 104.39038848876953 2853.9013671875 110.51554870605469 2993.530029296875 112.08711242675781 3831.07421875 113.443359375 2756.315185546875 116.07069396972656 4013.664306640625 119.9602279663086 2921.987060546875 121.77556610107422 2995.42529296875 122.3604736328125 3279.3828125 125.34015655517578 2924.93212890625 126.46173095703125 2930.135986328125 129.1023712158203 14353.9658203125 129.15127563476562 3097.697509765625 130.04998779296875 49559.08984375 132.08714294433594 2883.83349609375 133.08604431152344 6013.14404296875 145.13246154785156 3220.5283203125 147.07656860351562 5399.1962890625 147.113037109375 2817.72021484375 148.06056213378906 131338.890625 149.11766052246094 2737.469482421875 156.64492797851562 3055.06298828125 175.11947631835938 4987.14013671875 193.57241821289062 3175.536376953125 215.92361450195312 2927.97900390625 227.38723754882812 3423.8994140625 233.23912048339844 3050.4248046875 241.08181762695312 3227.89990234375 241.24575805664062 3013.423828125 254.38807678222656 3321.566650390625 256.2644348144531 3110.714599609375 259.0924987792969 5191.7236328125 300.8807067871094 2916.6953125 310.2751159667969 6313.81640625 336.6416015625 3136.711181640625 340.2845764160156 20487.759765625 346.7017822265625 3033.039306640625 362.9115905761719 3071.927001953125 363.7393798828125 3106.82568359375 368.2796630859375 104165.8359375 376.12969970703125 3031.032958984375 382.52587890625 3060.88525390625 398.27728271484375 3425.59814453125 515.3580322265625 6725.32080078125 515.400390625 55814.890625 525.6151733398438 3174.3828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9O PEPMASS=514.348694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H47N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)28-20(17-19-24(32)33)25(34)29-21(26(35)36)16-18-22(27)30/h20-21H,2-19H2,1H3,(H2,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=NQJFSSZTVZZYNF-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9O USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9O SCANS=1767 ADDUCT=[M+H]+ EXACTMASS=513.3414 FORMULA=C26H47N3O7 SPLASH=splash10-03l0-9511050000-1144596c325097e7c19c MS2_EXPLAINED_INTENSITY=0.7175 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 9914.236328125 56.04952621459961 86142.7109375 57.03351593017578 5151.96728515625 57.069915771484375 75941.3984375 57.15530776977539 69043.0859375 58.06514358520508 5531.63037109375 60.0556640625 58316.45703125 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10392.7705078125 514.4445190429688 8605.5576171875 515.4000854492188 15467.4443359375 516.5335693359375 5037.158203125 521.4913330078125 5140.34814453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9P PEPMASS=523.349182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-His (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)30-22(16-17-25(33)34)26(35)31-23(27(36)37)18-21-19-28-20-29-21/h19-20,22-23H,2-18H2,1H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WZFNEKWMZRDMSX-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9P USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9P SCANS=1672 ADDUCT=[M+H]+ EXACTMASS=522.34174 FORMULA=C27H46N4O6 SPLASH=splash10-03di-2902020000-b23399cb5eaf19f050df MS2_EXPLAINED_INTENSITY=0.8463 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04954528808594 24207.37109375 57.069908142089844 9895.423828125 58.15003967285156 22182.087890625 67.0543212890625 6775.6494140625 68.04946899414062 12392.767578125 69.06983184814453 3783.587158203125 71.08551788330078 9369.361328125 72.15935516357422 3378.757080078125 74.72868347167969 3235.801025390625 81.04478454589844 22545.12890625 81.06985473632812 8191.9951171875 82.05259704589844 9692.578125 83.0604248046875 244932.9375 83.0855484008789 4089.193603515625 84.04444122314453 85845.6484375 84.0808334350586 34170.42578125 85.08409118652344 8940.234375 89.88644409179688 3483.182861328125 93.04478454589844 192257.609375 94.05244445800781 2951.25439453125 95.0604476928711 99473.21875 95.08556365966797 3880.4462890625 102.0550308227539 38926.44140625 103.8066177368164 3706.59521484375 105.06978607177734 4228.8505859375 110.07125091552734 2053563.125 110.07627868652344 6912.130859375 110.07744598388672 4738.81884765625 111.05537414550781 11017.3798828125 111.06842041015625 6414.298828125 111.07476806640625 49883.109375 121.03982543945312 5804.95068359375 129.10226440429688 4573.890625 130.04978942871094 4207.64892578125 130.2337188720703 3228.94775390625 130.99591064453125 3241.893310546875 146.8172149658203 3837.662109375 148.08700561523438 9770.19921875 156.0768585205078 385644.0625 157.08009338378906 18993.919921875 176.08209228515625 22622.427734375 176.08631896972656 5107.68212890625 191.7157440185547 4234.29736328125 194.09259033203125 9064.37890625 221.10372924804688 19234.2890625 239.11402893066406 6419.82373046875 249.0981903076172 13510.138671875 267.1089172363281 19715.435546875 271.6867370605469 3660.361083984375 285.11962890625 47135.18359375 332.3067626953125 3589.978271484375 348.2869873046875 6457.52880859375 348.30108642578125 218761.34375 348.31536865234375 4591.5498046875 349.0625915527344 3238.065673828125 349.3047790527344 17977.244140625 349.3179626464844 3052.220703125 376.29608154296875 351814.0 377.2994689941406 41937.13671875 386.7705993652344 3532.572509765625 392.8795166015625 3346.893798828125 394.30657958984375 7642.07861328125 505.3387451171875 53295.97265625 505.3619079589844 4300.59912109375 505.39190673828125 4214.5029296875 523.2666015625 6508.13916015625 523.321533203125 15332.390625 523.3490600585938 509675.53125 523.40234375 33207.984375 524.352294921875 7120.49072265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9Q PEPMASS=499.374146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9Q USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9Q SCANS=2866 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-000i-9202000000-4b41cacad394c36fa9ae MS2_EXPLAINED_INTENSITY=0.9359 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.810096740722656 3694.493896484375 56.04951095581055 8657.3154296875 57.05739974975586 5083.634765625 57.06989288330078 11748.9140625 57.24161911010742 3963.072265625 64.17841339111328 4057.00830078125 64.95027923583984 3490.0517578125 65.58648681640625 3741.766845703125 67.0542221069336 8519.9169921875 69.06991577148438 110846.375 70.14529418945312 4009.84619140625 71.08560180664062 17305.826171875 74.0389175415039 3938.574951171875 79.05424499511719 5173.4521484375 81.06987762451172 7900.18310546875 83.0604248046875 8794.17578125 84.0444107055664 162101.71875 84.0460433959961 6696.9853515625 84.08080291748047 5723.1875 85.04776000976562 4570.080078125 85.10124206542969 9632.7978515625 86.0928955078125 5883.8818359375 86.09642791748047 1363975.25 86.09943389892578 6572.95263671875 87.04407501220703 4519.564453125 87.09984588623047 6275.29296875 89.05973815917969 24907.587890625 92.3655776977539 4813.6943359375 93.7324447631836 3837.871337890625 93.81365966796875 3910.736572265625 102.0550537109375 46663.26953125 102.79582214355469 4284.80224609375 105.06991577148438 125521.5859375 106.07318878173828 4597.65966796875 107.23477935791016 3934.719482421875 110.98213195800781 3961.61083984375 114.04009246826172 3888.33349609375 121.79009246826172 3801.905517578125 122.52854919433594 3353.391845703125 130.0499267578125 55802.1875 130.90036010742188 4256.919921875 133.08607482910156 9283.044921875 133.2037353515625 3629.7744140625 139.71229553222656 4143.1669921875 147.07681274414062 8551.2060546875 147.0804901123047 8496.5712890625 148.06053161621094 259493.40625 149.19345092773438 4699.80810546875 176.07704162597656 3835.40283203125 177.11221313476562 5828.3974609375 186.8170928955078 3924.15966796875 207.08399963378906 4171.34375 220.9456024169922 3806.587158203125 227.38661193847656 4892.77978515625 256.2636413574219 6364.673828125 257.267333984375 6507.4697265625 261.1444091796875 7598.8857421875 275.8383483886719 4442.47216796875 301.1961364746094 4367.970703125 313.220458984375 4457.2412109375 324.3262634277344 236369.09375 340.2858581542969 4075.24169921875 352.32122802734375 150831.0625 368.29962158203125 9230.6982421875 416.060302734375 3882.305908203125 428.6752624511719 5043.07470703125 439.10162353515625 4422.9658203125 489.1726989746094 3730.956298828125 489.8994445800781 3915.302490234375 491.1911315917969 4628.38232421875 499.37548828125 4159.1005859375 500.6141357421875 4547.88623046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9R PEPMASS=499.374176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)28-22(19-20-24(31)32)26(33)29-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=ZRZQLCVCWXFKKI-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9R USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9R SCANS=2946 ADDUCT=[M+H]+ EXACTMASS=498.36689 FORMULA=C27H50N2O6 SPLASH=splash10-0f89-9702000000-796b9e9f388dda2b0176 MS2_EXPLAINED_INTENSITY=0.9727 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.305259704589844 2739.10302734375 56.049530029296875 41445.3828125 57.069976806640625 17975.853515625 60.34902572631836 2694.6171875 62.7040901184082 2916.57666015625 64.08218383789062 2951.54248046875 66.48501586914062 3129.396484375 67.05426788330078 4623.72021484375 69.06989288330078 14671.478515625 71.08560180664062 13941.4775390625 81.06989288330078 6235.21875 83.06044006347656 3907.980712890625 83.08551788330078 3642.37939453125 84.04443359375 600415.5 84.08085632324219 3592.0146484375 84.4720458984375 3156.70947265625 85.02845001220703 26655.7578125 85.1012191772461 5946.62158203125 86.09648132324219 230077.046875 89.05973052978516 18195.66015625 95.08563995361328 7226.564453125 102.05506134033203 537652.6875 105.06995391845703 124414.703125 106.07334899902344 6328.39501953125 114.70986938476562 3085.941650390625 121.06483459472656 7030.8037109375 129.65890502929688 2825.82373046875 130.05014038085938 6971.57177734375 131.0706329345703 5482.541015625 132.10205078125 85336.2890625 133.0861358642578 8295.4189453125 144.24600219726562 3298.660400390625 147.08056640625 5050.56689453125 148.06057739257812 16731.71875 167.36888122558594 3038.666748046875 177.11221313476562 5476.65625 189.75843811035156 2864.326416015625 197.12875366210938 7047.95458984375 215.1393585205078 3683.30029296875 217.46701049804688 2799.610107421875 243.1343994140625 10506.4140625 247.37808227539062 3153.402587890625 251.14356994628906 3388.331298828125 252.64646911621094 2976.940673828125 265.2721862792969 2843.903564453125 308.713623046875 2703.43603515625 324.32574462890625 14169.7353515625 340.2849426269531 47781.42578125 352.32098388671875 14343.2275390625 355.8852844238281 3115.220458984375 368.27978515625 197236.390625 404.7722473144531 3026.64013671875 444.60321044921875 2651.679443359375 463.0547180175781 3204.235107421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9S PEPMASS=514.385193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(31)29-22(19-20-25(32)33)26(34)30-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=CXKPUZZIJQCJFK-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9S USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9S SCANS=1557 ADDUCT=[M+H]+ EXACTMASS=513.37779 FORMULA=C27H51N3O6 SPLASH=splash10-003r-9602020000-6ac3af5e6500a663cb93 MS2_EXPLAINED_INTENSITY=0.8232 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04953384399414 43319.65234375 57.06990432739258 22864.3203125 57.15407180786133 27708.564453125 58.065155029296875 4464.650390625 63.83915328979492 3487.6982421875 64.06370544433594 3993.359619140625 67.05428314208984 25134.4609375 67.6319808959961 3509.263671875 68.20226287841797 3981.205322265625 69.06995391845703 18833.009765625 70.06514739990234 23488.24609375 70.6469955444336 3846.029052734375 71.0855712890625 15078.74609375 73.993408203125 3840.532470703125 79.15631866455078 3459.903076171875 81.0699691772461 8020.69970703125 82.06521606445312 5875.99755859375 83.06040954589844 4076.95361328125 84.04442596435547 182444.515625 84.07736206054688 7871.4013671875 84.08077239990234 1642536.875 85.02841186523438 9005.822265625 85.04773712158203 6964.24755859375 85.06488037109375 10572.37890625 85.08417510986328 52965.15234375 85.08870697021484 4850.37890625 85.10127258300781 8111.44482421875 89.05977630615234 7527.013671875 89.77647399902344 3443.483154296875 94.065185546875 8171.9931640625 95.08561706542969 12628.4052734375 101.1074447631836 39621.09765625 102.05503845214844 85455.125 103.91312408447266 4494.84423828125 105.06990814208984 15041.853515625 106.07318878173828 8212.27734375 109.10121154785156 4130.18115234375 111.09178924560547 22524.609375 112.07585144042969 25066.9921875 129.095947265625 5090.44921875 129.1023712158203 1098976.0 130.05003356933594 33694.609375 130.08641052246094 73976.21875 130.09912109375 5008.85107421875 130.1057586669922 31435.41015625 133.01971435546875 3680.12939453125 133.08602905273438 4490.0380859375 147.07659912109375 35156.53515625 147.11293029785156 112478.90625 148.06053161621094 10769.380859375 148.0799560546875 6477.52783203125 158.0924530029297 4098.763671875 176.70037841796875 4606.56787109375 177.11224365234375 4754.47021484375 195.11294555664062 5970.0087890625 227.38787841796875 4327.8515625 240.1344757080078 4635.53759765625 256.263671875 7121.2333984375 258.1451110839844 11981.16015625 258.2793273925781 14454.8603515625 276.1556701660156 20997.828125 309.4958190917969 3938.163818359375 322.31011962890625 6489.47900390625 349.3216247558594 47872.1953125 367.3321228027344 355015.65625 368.27972412109375 8522.6904296875 368.33587646484375 44245.69140625 374.0361022949219 3807.113037109375 383.6241149902344 3665.576171875 385.34234619140625 15782.8330078125 387.88128662109375 3692.568359375 408.353515625 4154.20361328125 496.3731384277344 34197.953125 497.3583068847656 7638.1318359375 502.1169738769531 4377.076171875 514.3846435546875 595966.0 514.4365234375 24268.0625 515.3881225585938 11599.3232421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9T PEPMASS=533.358521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(33)31-25(21-22-28(34)35)29(36)32-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=VMTRMCQPDZJEAC-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9T USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9T SCANS=2771 ADDUCT=[M+H]+ EXACTMASS=532.35124 FORMULA=C30H48N2O6 SPLASH=splash10-00di-1900000000-dce77e8b7f87f759d77f MS2_EXPLAINED_INTENSITY=0.9627 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06993103027344 6896.4150390625 60.87000274658203 3489.2109375 67.0542984008789 4607.95263671875 69.06998443603516 4281.75732421875 70.27958679199219 3585.271240234375 71.08563995361328 6998.69482421875 81.06990814208984 4596.65234375 83.06053924560547 3455.684326171875 84.04443359375 183613.578125 84.0807876586914 5086.26025390625 84.76969909667969 3067.692138671875 84.9072036743164 2976.71337890625 85.0283203125 4552.4287109375 89.05973815917969 4943.37548828125 91.05426788330078 15570.947265625 93.06993865966797 30736.509765625 95.04926300048828 5616.6435546875 95.08560943603516 9722.7041015625 102.0550765991211 104009.6640625 103.05433654785156 93966.734375 110.07147216796875 15879.8818359375 119.04932403564453 4661.169921875 120.04686737060547 2998.461181640625 120.07537078857422 3993.23388671875 120.0759506225586 3305.0146484375 120.08087921142578 1352826.125 120.08642578125 5330.09326171875 121.08428955078125 8415.3427734375 130.05003356933594 39734.80078125 131.04920959472656 4897.7744140625 132.1019744873047 4291.9580078125 132.83132934570312 3167.53564453125 136.07582092285156 27801.392578125 147.07652282714844 4265.71630859375 148.060546875 152319.40625 158.35000610351562 3022.016845703125 166.08633422851562 22080.634765625 182.99046325683594 3025.2392578125 199.46224975585938 2828.915771484375 211.04527282714844 2753.15771484375 212.19752502441406 2846.610107421875 233.44046020507812 2707.10498046875 236.40863037109375 3348.835693359375 256.8711853027344 2877.478759765625 295.1293640136719 10903.0556640625 305.98748779296875 2965.37646484375 340.2847900390625 6559.6767578125 358.3106689453125 91351.2734375 368.2799987792969 27512.814453125 374.305908203125 7189.8251953125 386.3057556152344 58946.9609375 526.283203125 2917.8603515625 534.4230346679688 3725.359619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9U PEPMASS=483.342865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(29)27-21(18-19-24(30)31)25(32)28-20-15-16-22(28)26(33)34/h21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,33,34)/t21-,22-/m0/s1 INCHIAUX=CKMKDSGELKOMGD-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9U USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9U SCANS=2346 ADDUCT=[M+H]+ EXACTMASS=482.33559 FORMULA=C26H46N2O6 SPLASH=splash10-00di-9003000000-a6008e35c3071810ae4d MS2_EXPLAINED_INTENSITY=0.935 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.49612045288086 3547.869384765625 52.89357376098633 2804.74560546875 55.095611572265625 3208.326171875 57.06991958618164 10498.232421875 60.27534484863281 2857.126953125 68.04950714111328 5596.73779296875 69.06990051269531 3509.140625 70.06236267089844 3448.42578125 70.06282806396484 5134.7880859375 70.06513214111328 1412187.625 70.0679931640625 5661.38037109375 71.06853485107422 13104.78515625 71.08551788330078 4087.57666015625 72.87430572509766 3517.584716796875 76.84982299804688 2992.01123046875 78.03251647949219 3021.331787109375 81.06989288330078 4425.9443359375 82.88844299316406 2963.021240234375 84.08074951171875 4324.080078125 85.10122680664062 5227.080078125 89.059814453125 6718.18701171875 91.27963256835938 3419.00244140625 95.08549499511719 5486.4658203125 102.76921844482422 2781.65185546875 110.07124328613281 7016.3251953125 114.83306884765625 2685.819091796875 130.3756866455078 2726.095703125 133.08592224121094 6787.83203125 156.66506958007812 3171.08935546875 169.5844268798828 2978.353271484375 183.1317138671875 3161.904052734375 216.21902465820312 2646.269775390625 216.90077209472656 3104.9580078125 220.3466339111328 3601.46728515625 227.10256958007812 5282.6640625 245.11328125 32497.306640625 279.8705139160156 2868.567138671875 308.2950744628906 286816.28125 308.3069763183594 6342.41259765625 309.2986145019531 8531.0048828125 336.2900085449219 206135.4375 336.30364990234375 4790.2529296875 337.29364013671875 6264.044921875 359.2047424316406 3265.676513671875 406.2542724609375 3140.690185546875 423.6945495605469 3933.84130859375 425.07965087890625 2916.031005859375 447.0050354003906 3380.36376953125 455.22381591796875 3257.944580078125 483.3432922363281 15417.5556640625 483.3992004394531 3290.49462890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9V PEPMASS=487.337677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29)26-20(17-18-22(30)31)24(32)27-23(19(2)28)25(33)34/h19-20,23,28H,3-18H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t19-,20+,23+/m1/s1 INCHIAUX=AAZNWJWMGVCURQ-QTEQDKRBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9V USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9V SCANS=2094 ADDUCT=[M+H]+ EXACTMASS=486.3305 FORMULA=C25H46N2O7 SPLASH=splash10-0ff9-9502200000-e3e819ea75fa030d8a02 MS2_EXPLAINED_INTENSITY=0.8423 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.147552490234375 2783.955078125 54.15131378173828 9664.6328125 55.054290771484375 5074.80078125 55.947906494140625 2962.628662109375 56.04952621459961 79504.9140625 57.03349304199219 6650.9814453125 57.06990432739258 20993.666015625 58.0651741027832 6019.841796875 59.90727615356445 3171.89208984375 62.44472122192383 2698.613525390625 65.64200592041016 2750.267333984375 67.05421447753906 8345.220703125 69.06990814208984 4886.1728515625 70.06515502929688 2867.862060546875 70.82115936279297 3369.109130859375 71.08556365966797 14843.884765625 73.13878631591797 2835.501708984375 74.0600814819336 368417.15625 74.06205749511719 3909.464111328125 75.04407501220703 6625.12646484375 75.30596160888672 3009.84228515625 81.06995391845703 6572.11279296875 81.5499267578125 2904.6123046875 83.08538055419922 3082.099853515625 84.04266357421875 5573.64013671875 84.04443359375 348557.0 84.0467758178711 4114.0625 84.08085632324219 14110.5576171875 85.02843475341797 8816.8271484375 85.08406829833984 4247.26611328125 87.0553207397461 7747.07177734375 88.03941345214844 7253.642578125 91.0525131225586 2745.327880859375 91.05424499511719 9752.1435546875 95.0855712890625 10807.5263671875 95.12844848632812 2643.582275390625 102.05504608154297 225620.15625 109.101318359375 5556.8994140625 112.07575225830078 3998.788818359375 114.26116943359375 3048.05908203125 120.06556701660156 34531.65234375 127.06104278564453 2866.61474609375 129.10235595703125 7896.283203125 129.34959411621094 2906.213134765625 130.0500030517578 71875.2890625 130.70863342285156 3444.072265625 133.10128784179688 13760.0595703125 134.10472106933594 7761.6845703125 139.08619689941406 3328.037841796875 140.07077026367188 6728.0439453125 144.81417846679688 4081.29052734375 148.05662536621094 5385.927734375 148.060546875 195126.390625 151.4327850341797 3264.67236328125 167.721435546875 2854.258056640625 193.49197387695312 3310.30419921875 213.0872344970703 25470.689453125 228.59475708007812 2605.610107421875 228.7691650390625 2972.37646484375 231.0976104736328 16786.982421875 239.23641967773438 3182.375 249.10833740234375 6315.1416015625 310.8492736816406 3285.955810546875 312.2899475097656 70149.6484375 322.2745361328125 15052.9580078125 340.2848815917969 93534.6015625 368.2796936035156 63227.69921875 442.1549377441406 3001.121337890625 447.0314636230469 3225.533447265625 451.31787109375 3117.0673828125 469.3272705078125 69098.9453125 469.38153076171875 3303.313720703125 487.2750549316406 4524.19775390625 487.32763671875 14634.51953125 487.3606872558594 216746.671875 487.3937683105469 4752.76318359375 500.69793701171875 3053.9951171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9W PEPMASS=572.369385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Trp (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(36)34-27(20-21-30(37)38)31(39)35-28(32(40)41)22-24-23-33-26-18-16-15-17-25(24)26/h15-18,23,27-28,33H,2-14,19-22H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/t27-,28-/m0/s1 INCHIAUX=OQUACVXCMFFWMQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9W USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9W SCANS=2509 ADDUCT=[M+H]+ EXACTMASS=571.36214 FORMULA=C32H49N3O6 SPLASH=splash10-0ac0-2901110000-63d1879291f38d754f2e MS2_EXPLAINED_INTENSITY=0.8215 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 62.03705978393555 2700.6884765625 63.6024169921875 3548.443359375 65.51385498046875 3539.782958984375 66.1037826538086 2719.443603515625 68.39803314208984 2815.39306640625 70.06517028808594 49980.4375 71.04924011230469 4075.90673828125 71.0855484008789 7556.8583984375 72.08082580566406 5550.75634765625 77.9943618774414 3016.855712890625 79.52764892578125 3490.96240234375 82.440673828125 3363.991455078125 82.69828033447266 3006.370361328125 84.04438781738281 16240.125 84.08085632324219 13646.74609375 85.10122680664062 5072.77392578125 89.05977630615234 13904.841796875 92.11210632324219 3094.48828125 95.06037902832031 5386.3388671875 95.08558654785156 5013.3125 95.5392074584961 3078.539794921875 102.0549545288086 3667.22412109375 105.06986999511719 9154.736328125 112.08700561523438 11768.466796875 115.054443359375 7863.38037109375 115.08660125732422 9037.521484375 116.07083892822266 4135.140625 117.05738830566406 7075.95556640625 118.06522369384766 4877.5283203125 127.11946105957031 2541.3037109375 129.10247802734375 7935.919921875 130.0499725341797 4581.11865234375 130.06524658203125 45740.60546875 130.09800720214844 3535.921142578125 130.63064575195312 2962.197021484375 132.0809326171875 75455.78125 133.08596801757812 10004.0341796875 142.06527709960938 17315.359375 144.08082580566406 7069.044921875 146.0601348876953 7605.8916015625 146.15391540527344 3091.33447265625 147.12423706054688 2812.6708984375 148.06053161621094 8094.85791015625 158.09263610839844 5809.22607421875 159.09178161621094 206832.3125 159.52894592285156 2758.091064453125 160.07583618164062 11423.67578125 168.08447265625 3174.13427734375 169.0761260986328 8102.52197265625 170.06002807617188 16447.30859375 187.0867156982422 27778.330078125 188.07070922851562 16156.0654296875 209.06036376953125 3329.0966796875 256.8434143066406 3340.901123046875 293.7900085449219 3427.63525390625 294.8735656738281 2955.940185546875 306.6385498046875 3445.57763671875 335.1737365722656 3279.00830078125 339.1207580566406 3115.947509765625 356.1509094238281 2838.38232421875 369.9124450683594 3210.4052734375 379.31036376953125 3448.97021484375 395.3385925292969 3146.3408203125 397.321533203125 60080.20703125 407.30609130859375 5718.24267578125 413.34912109375 8562.2607421875 425.3163146972656 49392.72265625 443.32965087890625 2931.258056640625 475.9044189453125 3262.35205078125 516.3817749023438 4254.94677734375 572.4205932617188 112567.0078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9X PEPMASS=549.353271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9X USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9X SCANS=2024 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-000i-2901000000-4e52fb2a50ba4779530d MS2_EXPLAINED_INTENSITY=0.9429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 61.72593307495117 3226.56396484375 61.91144561767578 2970.94482421875 62.58638381958008 3457.474853515625 65.02271270751953 3360.486328125 67.05430603027344 5153.18017578125 71.08560180664062 10078.677734375 74.44222259521484 3468.88916015625 78.41577911376953 2965.950439453125 81.0698013305664 3907.849853515625 83.0604476928711 5542.0185546875 84.04443359375 103237.328125 84.08074188232422 8208.6767578125 85.10118103027344 4352.82568359375 91.05427551269531 278348.84375 91.05697631835938 4148.1259765625 95.08556365966797 3182.92626953125 102.05501556396484 26140.767578125 107.0493392944336 9666.7138671875 109.06497192382812 4877.7314453125 109.41685485839844 2848.83154296875 110.07144165039062 6053.09375 111.07476043701172 4482.95751953125 118.0653305053711 13767.458984375 119.04927825927734 179288.953125 121.0648422241211 4088.034423828125 129.10238647460938 4037.58203125 130.04998779296875 34387.12890625 136.0758056640625 907116.4375 137.07913208007812 5533.1396484375 141.489013671875 2526.552001953125 147.07659912109375 3446.11962890625 148.05665588378906 3528.8583984375 148.06053161621094 125324.703125 167.15133666992188 2847.5966796875 169.5959014892578 2866.224609375 172.25025939941406 3279.12939453125 193.18634033203125 3175.139892578125 194.42018127441406 3817.369384765625 196.13800048828125 3102.5791015625 197.09637451171875 2804.200927734375 219.71067810058594 3013.529296875 225.25143432617188 3511.338623046875 227.38687133789062 3891.09912109375 294.3548583984375 3092.055908203125 306.9322509765625 2983.29443359375 311.1240234375 8021.1767578125 313.58026123046875 2812.778564453125 367.0274658203125 3026.175048828125 368.3352966308594 3720.60205078125 374.30548095703125 133016.5 402.30059814453125 53805.5703125 416.94610595703125 2874.294921875 428.8416748046875 3277.475341796875 519.8681030273438 3231.620361328125 539.9185791015625 2899.957275390625 549.3612060546875 10885.693359375 558.5095825195312 3418.895263671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9Y PEPMASS=549.353271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Glu-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)31-25(20-21-28(35)36)29(37)32-26(30(38)39)22-23-16-18-24(33)19-17-23/h16-19,25-26,33H,2-15,20-22H2,1H3,(H,31,34)(H,32,37)(H,35,36)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=IUZFHHNLORAOTF-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9Y USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9Y SCANS=2113 ADDUCT=[M+H]+ EXACTMASS=548.34615 FORMULA=C30H48N2O7 SPLASH=splash10-0f89-5901000000-e730cd12bf0f32257fe9 MS2_EXPLAINED_INTENSITY=0.9128 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.64146423339844 2747.4130859375 60.74556350708008 2665.66455078125 62.88591003417969 2731.181396484375 62.99872970581055 3307.42724609375 63.67914581298828 2734.571533203125 65.1701431274414 2515.291015625 67.0543441772461 5774.97412109375 67.49298095703125 2776.181396484375 71.08556365966797 6954.0498046875 71.76217651367188 3437.402099609375 76.0215835571289 5203.94921875 81.07003784179688 3607.28564453125 83.06047058105469 3705.30615234375 84.0444564819336 271167.53125 84.08084106445312 4210.2421875 85.02849578857422 11513.4833984375 86.67069244384766 2998.770263671875 91.05428314208984 46423.90234375 95.04922485351562 8489.546875 95.08563995361328 4044.19140625 96.0729751586914 3505.26123046875 97.01075744628906 2793.607421875 101.24861145019531 2855.304443359375 101.70568084716797 3048.7861328125 102.0550765991211 253337.25 102.05738830566406 6400.4912109375 103.37564849853516 2922.85595703125 107.04936981201172 4262.82958984375 110.07145690917969 6636.32275390625 111.69303894042969 2809.966064453125 114.52230834960938 3215.138671875 118.06549072265625 4269.40283203125 119.04927062988281 34557.1953125 123.04419708251953 28130.95703125 128.2845001220703 2856.90625 129.1024169921875 3880.828369140625 130.05007934570312 3712.486083984375 136.0758514404297 173830.109375 136.0792236328125 4266.5146484375 147.04421997070312 12887.59375 147.55758666992188 3062.26416015625 148.06068420410156 11491.7509765625 150.0582733154297 5170.27978515625 165.05477905273438 29632.12109375 182.0814208984375 80015.2734375 183.17233276367188 2969.635986328125 199.4144744873047 3822.311767578125 201.39022827148438 2791.804443359375 212.737548828125 2801.191162109375 227.43605041503906 3444.801025390625 247.10791015625 3247.236083984375 287.91827392578125 2851.413818359375 291.4161071777344 3085.42529296875 340.28515625 17446.1328125 368.27978515625 89271.3046875 374.3058776855469 12021.88671875 467.0292053222656 3239.562255859375 479.02813720703125 3418.404296875 481.243896484375 3155.461669921875 549.3596801757812 3539.85546875 558.7711181640625 2759.38525390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EX9Z PEPMASS=522.364624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EX9Z USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EX9Z SCANS=1498 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-08gi-3900020000-39b050542acdaa9d5221 MS2_EXPLAINED_INTENSITY=0.8471 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 23879.01171875 56.789432525634766 3382.602294921875 57.069889068603516 14745.421875 58.04069519042969 14522.96484375 58.04471969604492 8642.90234375 61.77084732055664 2900.638916015625 62.10285186767578 3404.947509765625 67.05423736572266 10587.37109375 67.54197692871094 2998.416259765625 68.04943084716797 5475.83984375 69.06995391845703 7456.83984375 69.39678192138672 3347.865234375 71.08553314208984 12629.896484375 74.06008911132812 4119.3466796875 74.30206298828125 3471.455322265625 80.6357192993164 3181.9052734375 81.04470825195312 7268.34375 81.06990051269531 4229.80322265625 82.0526123046875 6391.7275390625 83.06038665771484 216787.625 83.06166076660156 2353.26318359375 83.08556365966797 3668.23876953125 84.04439544677734 271896.75 84.04576110839844 4749.62353515625 84.0807876586914 136361.578125 85.02839660644531 7435.57861328125 85.10118865966797 9417.80859375 85.9287109375 3589.38232421875 86.82856750488281 3219.389892578125 87.72415924072266 3015.96044921875 88.07572937011719 11369.6103515625 89.05965423583984 5829.02099609375 91.0543212890625 3680.072021484375 91.52243041992188 3186.09619140625 93.04474639892578 75132.328125 94.22808837890625 3000.97705078125 94.34584045410156 3738.275146484375 95.06041717529297 84493.4296875 95.08555603027344 6512.68603515625 98.89108276367188 3380.554931640625 101.07100677490234 38787.6875 101.725830078125 3420.099365234375 102.05502319335938 5089.052734375 105.06983947753906 29291.626953125 106.07328033447266 7007.7900390625 110.06635284423828 4095.964111328125 110.0713119506836 1160083.25 110.07625579833984 3760.3291015625 111.05521392822266 4568.80419921875 111.07466888427734 4660.62060546875 112.08702850341797 4085.251708984375 118.0999984741211 3265.6357421875 120.6473617553711 3358.940185546875 129.06591796875 8257.201171875 129.10235595703125 48260.953125 130.05001831054688 21447.85546875 133.0858612060547 4059.7734375 138.0663604736328 3489.69775390625 138.07505798339844 2993.919921875 145.55882263183594 3120.201904296875 148.08706665039062 5009.9384765625 156.06854248046875 4412.67822265625 156.07676696777344 1096063.0 166.06117248535156 3422.84130859375 176.08197021484375 38373.0703125 178.10194396972656 3017.32568359375 184.68568420410156 3125.166748046875 188.66966247558594 3459.155517578125 204.07705688476562 4750.236328125 209.7755126953125 3097.827392578125 220.119140625 18644.044921875 221.10337829589844 27033.0078125 222.08702087402344 5972.19140625 231.12400817871094 9917.2900390625 248.1141815185547 7409.060546875 249.0985107421875 14596.162109375 254.18936157226562 3532.80078125 256.2636413574219 104912.296875 256.2706604003906 2300.556884765625 256.2723388671875 4075.264892578125 257.16693115234375 3103.576416015625 266.125 9346.54296875 267.10931396484375 9423.3974609375 271.0462646484375 3399.69970703125 271.474853515625 3220.513427734375 284.13592529296875 3916.5380859375 284.1712341308594 5809.421875 307.274658203125 3329.567138671875 322.2741394042969 3455.96044921875 348.3008728027344 13725.1611328125 367.2955627441406 31711.505859375 367.9417419433594 3548.842041015625 376.2958679199219 45905.6796875 417.7388610839844 3195.3212890625 419.84844970703125 3365.113525390625 435.5819091796875 2997.137939453125 443.4467468261719 3307.202880859375 486.379638671875 6954.6318359375 504.3548278808594 20895.02734375 504.3907165527344 23723.427734375 505.3381042480469 21743.734375 522.3648681640625 326400.5625 522.4013671875 187495.78125 523.3676147460938 3859.478759765625 535.9489135742188 3461.975830078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA0 PEPMASS=522.364929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)31-22(16-17-24(28)33)26(35)32-23(27(36)37)18-21-19-29-20-30-21/h19-20,22-23H,2-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)(H,32,35)(H,36,37)/t22-,23-/m0/s1 INCHIAUX=WNBACUMRAJHVON-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA0 SCANS=1597 ADDUCT=[M+H]+ EXACTMASS=521.35772 FORMULA=C27H47N5O5 SPLASH=splash10-03di-3902020000-213d34b0ef3246354f7c MS2_EXPLAINED_INTENSITY=0.8549 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.52119827270508 4660.12109375 56.049537658691406 10673.5556640625 57.06990051269531 10901.9853515625 57.829750061035156 4048.51220703125 58.040733337402344 20099.578125 58.04473114013672 6712.65869140625 58.20485305786133 3790.67578125 59.23262023925781 4287.89697265625 61.19962692260742 4410.9306640625 65.3714599609375 3747.1689453125 67.05429077148438 9178.1533203125 67.63021087646484 4308.56396484375 68.04949188232422 11550.1611328125 69.06996154785156 3972.260986328125 71.0855712890625 6776.96826171875 71.4808120727539 3404.19189453125 78.05177307128906 4896.021484375 79.9493408203125 4627.341796875 81.04476165771484 20051.326171875 81.06996154785156 6361.337890625 82.05265045166016 10122.9912109375 83.06043243408203 269676.0625 84.04444885253906 113650.328125 84.07923126220703 7120.69970703125 84.08082580566406 112883.9453125 86.62899017333984 4084.47998046875 87.04421997070312 4833.29443359375 89.05674743652344 3519.866943359375 93.04479217529297 181101.546875 93.04671478271484 7508.80517578125 95.05867004394531 7553.646484375 95.06047058105469 106638.8046875 95.08552551269531 5653.9296875 96.33741760253906 3603.952880859375 101.07093048095703 14386.646484375 102.05509185791016 7649.60400390625 105.07003021240234 29888.099609375 106.07322692871094 8984.9970703125 110.066650390625 6027.91455078125 110.07132720947266 2013909.125 110.076416015625 5185.6708984375 110.07872772216797 4311.1181640625 111.0554428100586 8230.6083984375 111.07469940185547 7174.20654296875 121.03982543945312 8955.0625 129.1023406982422 29416.984375 130.050048828125 40210.4765625 141.3069305419922 4627.740234375 147.07656860351562 23779.3515625 156.07687377929688 507204.15625 176.08201599121094 13375.20703125 176.1180419921875 4736.64453125 178.60806274414062 3721.54296875 179.57579040527344 3728.69580078125 195.8645782470703 3930.931640625 204.07713317871094 5984.09228515625 217.94219970703125 3960.055419921875 221.103515625 20775.25 223.27947998046875 4240.92236328125 227.72145080566406 4039.312255859375 231.12442016601562 13931.072265625 235.55615234375 3599.070556640625 249.08628845214844 3535.27734375 249.0985565185547 13387.298828125 255.94683837890625 4166.3310546875 256.2638854980469 31120.65625 261.2839660644531 4082.741455078125 266.12518310546875 10985.9384765625 284.1355895996094 25893.33984375 284.17279052734375 5782.52587890625 322.2735290527344 4811.68115234375 348.287353515625 8443.3759765625 348.30120849609375 238631.796875 349.3211364746094 5998.2890625 367.29595947265625 13172.376953125 376.29608154296875 536392.625 377.2992248535156 6407.015625 394.3067626953125 16414.9609375 421.6697082519531 4180.57373046875 493.37664794921875 3806.897216796875 504.35504150390625 37036.93359375 504.3902893066406 22249.2734375 505.338623046875 39548.66796875 522.3355712890625 7768.83251953125 522.3653564453125 400645.8125 522.40185546875 169624.109375 523.349365234375 8229.203125 548.5142211914062 4959.03564453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA1 PEPMASS=498.390029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA1 SCANS=2802 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001i-9232000000-b30f73aad8da501da5ad MS2_EXPLAINED_INTENSITY=0.9615 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.316802978515625 3450.255615234375 55.054283142089844 9375.623046875 55.76423263549805 3901.70458984375 56.049503326416016 48811.08984375 56.640342712402344 3489.214111328125 57.033512115478516 3539.2490234375 57.06990051269531 47442.76953125 63.70232009887695 3529.230712890625 64.6176528930664 3841.48974609375 64.75692749023438 3633.40576171875 67.05431365966797 10102.9267578125 69.06990051269531 28845.388671875 71.0855484008789 30121.783203125 72.08084869384766 5962.02001953125 74.06004333496094 9607.478515625 74.35358428955078 3900.190673828125 74.70247650146484 3671.71923828125 77.19110870361328 4253.05029296875 77.64578247070312 3471.72119140625 79.05433654785156 4958.6572265625 81.06983184814453 9523.7890625 83.06037902832031 535708.0625 83.08553314208984 7636.7841796875 84.04439544677734 828258.25 84.08079528808594 31299.310546875 85.02843475341797 26655.888671875 85.1011962890625 14055.05859375 86.09644317626953 188944.328125 87.87893676757812 3638.692138671875 88.07576751708984 38681.57421875 93.45057678222656 3839.779052734375 95.08556365966797 16543.26953125 96.42339324951172 3936.96875 97.10124206542969 5607.20556640625 98.73394775390625 3583.31396484375 100.91775512695312 3689.3017578125 101.07099151611328 128883.96875 102.05496215820312 7787.44091796875 102.09138488769531 19994.892578125 105.06990051269531 8083.470703125 107.09883117675781 3560.6796875 108.1142807006836 4188.015625 109.10118103027344 6923.93994140625 115.57826232910156 3726.2255859375 128.26385498046875 3907.081298828125 129.06600952148438 58809.37890625 129.10223388671875 17019.4453125 130.0499725341797 172959.421875 130.80612182617188 4270.02685546875 131.31021118164062 4572.95849609375 132.10198974609375 42119.48046875 139.00106811523438 3703.23876953125 139.2310791015625 3688.925537109375 147.0764923095703 88793.6640625 183.04957580566406 3873.724853515625 191.89608764648438 3987.875244140625 192.2616729736328 4598.56689453125 196.1444091796875 8109.7412109375 197.1285400390625 32231.46484375 200.43463134765625 4192.50439453125 225.1236114501953 6073.39599609375 239.2371063232422 9899.5166015625 242.1498565673828 35083.671875 243.1341094970703 56041.39453125 253.9627227783203 4126.5751953125 256.2636413574219 628411.75 257.2672119140625 10847.140625 294.27923583984375 11912.537109375 297.2901306152344 4180.26220703125 302.2278747558594 4618.5537109375 322.2740173339844 21757.060546875 339.30078125 71384.328125 356.41204833984375 4459.78955078125 367.29559326171875 468321.71875 367.3309326171875 4775.01123046875 392.6225891113281 4705.9150390625 406.8453369140625 4752.5546875 411.7213439941406 3674.32666015625 413.43634033203125 4051.939697265625 435.25115966796875 4398.56494140625 498.4249267578125 6824.03662109375 515.433349609375 4338.95751953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA2 PEPMASS=498.390025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA2 SCANS=2727 ADDUCT=[M+H]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-001s-7900000000-68a32937c0bd0d482b96 MS2_EXPLAINED_INTENSITY=0.9718 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04948425292969 24205.486328125 56.73052978515625 5036.84765625 57.069942474365234 15425.328125 58.79061508178711 5685.7421875 61.38434982299805 5289.0751953125 64.15308380126953 5734.1572265625 68.09981536865234 5725.82763671875 69.06991577148438 96080.3984375 71.08562469482422 11989.517578125 71.77537536621094 4794.470703125 72.08081817626953 5604.2197265625 74.92646026611328 5103.96240234375 83.06038665771484 46418.375 84.04440307617188 961922.5625 84.0807876586914 54555.37890625 85.02838134765625 17214.68359375 86.09645080566406 1030659.5625 86.73737335205078 5892.916015625 95.08545684814453 6498.99267578125 101.07101440429688 108450.7890625 102.05496978759766 32236.267578125 105.06983947753906 14022.2216796875 117.5503158569336 5721.521484375 128.32598876953125 4874.64990234375 129.06625366210938 6338.4931640625 129.10232543945312 27433.810546875 130.0499725341797 947752.0625 147.07647705078125 1550214.625 147.0841522216797 8425.015625 147.88096618652344 5727.341796875 148.080322265625 6068.89404296875 149.95013427734375 6554.39208984375 164.65133666992188 6041.21630859375 176.89906311035156 5409.70751953125 189.12347412109375 5349.9990234375 202.65786743164062 5102.98974609375 209.47384643554688 5061.419921875 216.8051300048828 7156.01953125 234.01165771484375 5524.96875 242.15016174316406 9542.30078125 247.17868041992188 4799.7890625 248.2789764404297 5177.0205078125 256.26361083984375 61729.19921875 260.1606750488281 8425.9296875 276.5435485839844 5403.89501953125 300.13427734375 6031.60400390625 318.7003173828125 5027.06298828125 324.32635498046875 77286.265625 337.7786560058594 5846.876953125 339.30035400390625 7290.4365234375 342.9480895996094 5530.1689453125 352.3211364746094 57249.8828125 357.2910461425781 5299.5029296875 367.29547119140625 49323.484375 367.33123779296875 9924.201171875 370.0750732421875 5150.51513671875 397.3648986816406 6474.0224609375 498.4262390136719 10662.4462890625 514.6228637695312 5942.4619140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA3 PEPMASS=520.372253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H51N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)29-22(19-20-23(28)31)26(33)30-25(27(34)35)21(3)5-2/h21-22,25H,4-20H2,1-3H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-,25-/m0/s1 INCHIAUX=HVITXTUTYMLFRZ-HWBMXIPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA3 SCANS=2718 ADDUCT=[M+Na]+ EXACTMASS=497.38287 FORMULA=C27H51N3O5 SPLASH=splash10-00di-3600090000-51b61f3e8975adcc17c9 MS2_EXPLAINED_INTENSITY=0.4461 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06996536254883 3739.47314453125 57.81928253173828 14996.1962890625 58.82421875 2903.761962890625 60.05574417114258 3351.37646484375 61.53407287597656 2729.183837890625 67.74684143066406 2930.55859375 68.73959350585938 2790.170654296875 69.4058837890625 2588.644775390625 70.02881622314453 3742.133544921875 72.7860107421875 3008.684814453125 73.87690734863281 3082.29150390625 75.02700805664062 2665.927734375 75.2478256225586 3239.710205078125 76.04935455322266 3086.386474609375 82.49913787841797 2989.76318359375 83.8761978149414 2913.966796875 86.09647369384766 7905.93310546875 88.03933715820312 39393.015625 89.05976104736328 6929.0048828125 95.62590026855469 3268.3291015625 96.16312408447266 3122.509765625 101.52875518798828 2799.43017578125 103.05427551269531 6529.37451171875 105.06993103027344 7249.19580078125 105.87751007080078 2731.85693359375 110.07134246826172 7414.76953125 120.08092498779297 77676.25 121.08422088623047 19853.595703125 124.037109375 6291.3974609375 133.08599853515625 3142.813720703125 141.0098419189453 2992.8994140625 151.04788208007812 14049.22265625 152.031982421875 9824.369140625 166.08633422851562 26736.455078125 167.08970642089844 13076.5546875 169.05844116210938 18689.884765625 185.7309112548828 3107.353759765625 196.69422912597656 2625.570556640625 199.03213500976562 2904.956298828125 302.1929016113281 2993.941162109375 308.01043701171875 2772.216552734375 355.2673645019531 3923.156494140625 387.16717529296875 3212.866943359375 387.755615234375 3274.073486328125 503.3461608886719 13424.5283203125 520.3723754882812 301294.5 521.3751831054688 3366.267822265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA4 PEPMASS=513.400879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA4 SCANS=1491 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9801020000-34fa82feeec3e04a1773 MS2_EXPLAINED_INTENSITY=0.8611 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054195404052734 4980.60498046875 56.049503326416016 45806.36328125 57.04470443725586 30811.359375 57.04879379272461 4222.40380859375 57.0699348449707 26836.40234375 57.1334342956543 4297.14697265625 57.54696273803711 4054.6787109375 59.08739471435547 3912.41455078125 63.279441833496094 3814.872314453125 63.281822204589844 4458.37646484375 63.80070495605469 3762.2412109375 66.59693908691406 4053.088623046875 67.0542221069336 27784.453125 69.06993103027344 25896.423828125 69.0708999633789 3729.294921875 70.06513977050781 10093.9765625 71.08553314208984 7632.75244140625 75.24710845947266 4488.12451171875 76.36237335205078 3825.271240234375 81.06983184814453 10991.9521484375 82.06511688232422 5076.826171875 83.06039428710938 54856.41015625 83.08537292480469 6040.765625 84.04271697998047 6894.92333984375 84.04440307617188 398842.40625 84.08075714111328 1794647.75 84.08415222167969 10136.26953125 85.02841186523438 10173.83203125 85.0647964477539 9091.998046875 85.10112762451172 5861.86083984375 89.05980682373047 23489.984375 91.7139663696289 3791.938232421875 93.06990051269531 5250.84912109375 94.0567855834961 4250.90185546875 94.0650405883789 4294.291015625 95.04920196533203 4074.583251953125 95.08563232421875 20996.935546875 96.0809555053711 6130.185546875 101.07100677490234 51660.48828125 101.10738372802734 35461.3515625 102.05501556396484 22186.080078125 105.0699691772461 39944.53515625 110.07147979736328 3827.317626953125 111.091796875 26633.3125 112.07577514648438 34659.5390625 115.62544250488281 4342.39697265625 121.0649185180664 9892.1259765625 129.1023406982422 1199367.375 129.10853576660156 5535.5185546875 129.99057006835938 4406.8076171875 130.0499725341797 276429.96875 130.0863800048828 65358.14453125 130.1055908203125 8478.9267578125 133.08604431152344 7713.85205078125 141.97024536132812 4236.62255859375 147.0764923095703 476161.28125 147.11289978027344 91024.6796875 156.81869506835938 4195.50830078125 186.53756713867188 4011.927978515625 187.0364532470703 3998.471923828125 195.11293029785156 9675.498046875 205.09693908691406 5632.45654296875 209.28286743164062 4395.234375 221.17196655273438 4674.7333984375 222.97215270996094 4097.59619140625 239.23655700683594 5132.9697265625 239.6967010498047 4979.296875 239.7042999267578 3703.508056640625 240.01206970214844 3830.9638671875 240.13424682617188 6825.93994140625 256.263671875 48550.703125 258.14501953125 7879.06689453125 266.5254211425781 4681.66796875 275.1714172363281 21278.642578125 322.3103332519531 8354.0341796875 322.41265869140625 3962.87353515625 334.2296447753906 3865.58251953125 349.3215637207031 48820.87890625 367.29608154296875 39824.37109375 367.33203125 426232.3125 367.3478698730469 6495.9638671875 368.3348083496094 7637.34912109375 385.3427429199219 7869.177734375 495.390625 21725.8828125 496.3747863769531 29359.787109375 513.4012451171875 632224.0 513.4365844726562 119442.8671875 514.3851928710938 16927.232421875 514.4041137695312 12477.15234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA5 PEPMASS=513.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(33)30-22(19-20-24(29)32)26(34)31-23(27(35)36)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,32)(H,30,33)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=HGMJZKONIUCDGM-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA5 SCANS=1394 ADDUCT=[M+H]+ EXACTMASS=512.39377 FORMULA=C27H52N4O5 SPLASH=splash10-001i-9511020000-8803507dd29bf53bb5b1 MS2_EXPLAINED_INTENSITY=0.822 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054351806640625 4568.603515625 55.80175018310547 2786.449951171875 55.88438415527344 3049.850830078125 56.04951858520508 28972.1171875 56.29209899902344 3421.91845703125 56.36933517456055 3242.71484375 57.04473876953125 15496.7666015625 57.048789978027344 9304.4375 57.06992721557617 17415.22265625 59.75164794921875 2851.375 63.69209671020508 2938.77099609375 67.0542984008789 13369.1884765625 69.06999969482422 6435.8369140625 70.06517791748047 4776.8388671875 71.08555603027344 14137.001953125 73.02849578857422 3788.21435546875 81.06991577148438 5223.84619140625 83.05884552001953 6925.8486328125 83.06044006347656 181542.53125 83.08555603027344 4274.25732421875 84.04444885253906 340586.96875 84.04643249511719 3516.233642578125 84.04676055908203 4008.900146484375 84.0808334350586 698228.25 85.02848052978516 8596.650390625 85.0648422241211 4186.7900390625 85.08419036865234 4941.6494140625 85.10123443603516 10125.822265625 88.07576751708984 10656.8759765625 89.05972290039062 17917.076171875 91.05437469482422 3693.80517578125 93.06991577148438 5493.47021484375 94.22908782958984 3061.216552734375 95.04928588867188 3519.779052734375 95.05671691894531 2886.403564453125 95.0855484008789 14325.298828125 95.97787475585938 3122.472412109375 97.10126495361328 3739.594482421875 101.07105255126953 42408.6328125 101.10748291015625 10879.638671875 102.0550765991211 15700.4873046875 102.09160614013672 6536.41259765625 105.06998443603516 44373.53515625 109.1014633178711 3865.045654296875 111.0918960571289 8870.03515625 112.07596588134766 5648.3818359375 120.00045013427734 3247.23779296875 121.0649185180664 9260.919921875 128.08203125 5706.46142578125 129.06597900390625 18834.97265625 129.1024169921875 251109.953125 130.05001831054688 37821.640625 130.08642578125 106051.375 130.1748809814453 2817.44921875 133.08624267578125 5815.3291015625 135.70068359375 3917.5888671875 137.74349975585938 3159.178955078125 147.07647705078125 6244.1845703125 147.1129608154297 232725.59375 147.1183319091797 4405.13623046875 153.4522247314453 3427.30517578125 157.09725952148438 6385.48046875 167.11802673339844 3434.642333984375 177.11257934570312 3610.29736328125 190.45689392089844 3333.078125 211.98117065429688 3337.599853515625 239.15110778808594 3856.92138671875 240.13485717773438 7815.6220703125 256.2637939453125 153543.90625 257.16107177734375 12314.154296875 257.2676086425781 4834.845703125 258.1453552246094 9306.841796875 275.1716613769531 4047.828125 281.25982666015625 3165.04443359375 294.27984619140625 6341.00244140625 322.2744445800781 4623.58203125 339.3011474609375 9599.5947265625 349.3215637207031 3587.58203125 366.8773498535156 4074.658203125 367.29583740234375 120980.796875 367.3316345214844 32541.603515625 368.2975769042969 3891.809814453125 385.3432922363281 3728.566650390625 397.9618225097656 3511.631103515625 399.9797058105469 3493.19873046875 495.39031982421875 6990.677734375 495.42730712890625 5636.2607421875 496.3748474121094 12798.099609375 513.401611328125 327146.0 513.4381103515625 140160.484375 514.4031982421875 6015.97900390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA6 PEPMASS=532.374512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA6 SCANS=2584 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-001i-9432000000-56a3850a13adebde5679 MS2_EXPLAINED_INTENSITY=0.964 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.0699348449707 19511.62890625 58.10593032836914 2857.8095703125 60.26033401489258 2863.946533203125 64.92412567138672 2903.9326171875 65.96788787841797 2596.30517578125 66.4998550415039 2650.21875 67.05431365966797 6456.3095703125 67.8565673828125 2770.697265625 69.06991577148438 3412.268798828125 71.08557891845703 13195.7978515625 71.5859375 3249.939208984375 71.61128234863281 2955.139892578125 74.00054168701172 2914.592529296875 78.38080596923828 2809.92529296875 81.00690460205078 2742.66162109375 81.06990051269531 11421.0859375 82.73246765136719 3083.689208984375 83.0604248046875 259615.421875 83.0854721069336 4511.73681640625 84.04443359375 465256.5 84.08084106445312 66006.0859375 85.02845001220703 12890.369140625 85.1011962890625 6307.3203125 88.07575988769531 18513.88671875 93.06993103027344 3833.47900390625 94.25310516357422 3016.017333984375 95.0855941772461 12600.626953125 101.07108306884766 71013.2578125 102.05513000488281 8139.48583984375 102.0914306640625 11494.318359375 103.05442810058594 7011.5263671875 109.10131072998047 5052.630859375 110.07150268554688 17198.06640625 118.99429321289062 2956.683837890625 120.07686614990234 3562.276611328125 120.08094024658203 176614.390625 125.07495880126953 3511.087158203125 126.17192840576172 2857.601806640625 129.06610107421875 26494.9609375 129.10235595703125 33573.65234375 130.05003356933594 69159.5234375 147.0766143798828 16127.47265625 147.1131134033203 4850.68896484375 166.08639526367188 19710.7734375 168.0758514404297 3300.86328125 170.1888427734375 3568.005859375 179.21035766601562 3355.465087890625 186.09140014648438 4514.1962890625 231.11306762695312 10445.330078125 239.23712158203125 3871.078369140625 256.2637634277344 313417.1875 276.1343078613281 8978.7509765625 277.1188659667969 14918.880859375 278.15362548828125 4008.18701171875 280.67352294921875 3169.025634765625 322.2745666503906 14676.7451171875 339.3009338378906 32991.58203125 367.2958068847656 207821.671875 367.3321838378906 9719.6640625 509.7944030761719 3014.404052734375 532.410888671875 18236.150390625 538.1454467773438 3314.59765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA7 PEPMASS=532.374573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(35)32-25(21-22-27(31)34)29(36)33-26(30(37)38)23-24-18-15-14-16-19-24/h14-16,18-19,25-26H,2-13,17,20-23H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=NBDIDKVTQIQSPY-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA7 SCANS=2633 ADDUCT=[M+H]+ EXACTMASS=531.36722 FORMULA=C30H49N3O5 SPLASH=splash10-008a-2900000000-1058b6a1294685a75ede MS2_EXPLAINED_INTENSITY=0.973 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069915771484375 9146.1142578125 62.194122314453125 2667.3046875 65.80419158935547 3193.64404296875 67.0543441772461 8946.6484375 71.0855941772461 6439.0009765625 71.27279663085938 3019.21923828125 72.080810546875 4110.8017578125 80.09837341308594 3285.63037109375 81.06990051269531 3797.294921875 83.06041717529297 59783.30859375 83.08557891845703 4478.67236328125 84.04443359375 554040.9375 84.080810546875 43929.890625 85.02851867675781 8106.84765625 85.1012191772461 3338.79443359375 85.1327896118164 3136.8603515625 87.66486358642578 3177.7568359375 88.07572937011719 3648.035888671875 91.05432891845703 5892.77880859375 91.54792022705078 2615.49755859375 92.91889190673828 3170.369384765625 93.0699462890625 24489.05078125 95.08563232421875 3364.03173828125 98.24408721923828 2856.164306640625 101.071044921875 52187.140625 102.05511474609375 10865.8154296875 102.09156036376953 3312.29052734375 103.05431365966797 64882.625 103.0850601196289 3154.7607421875 104.42044067382812 3305.6025390625 110.07133483886719 23480.515625 114.82428741455078 2900.593505859375 118.0653076171875 3549.482666015625 120.08092498779297 930260.3125 129.06617736816406 3506.17333984375 129.10243225097656 26287.703125 130.05001831054688 482856.4375 131.04922485351562 4703.31640625 138.5894775390625 3233.47900390625 147.07652282714844 712744.125 147.08428955078125 4574.615234375 147.11288452148438 4202.98583984375 151.42156982421875 3318.08447265625 161.02561950683594 3357.9169921875 166.0863494873047 5526.455078125 168.77374267578125 3556.0927734375 173.48452758789062 2879.295166015625 175.505859375 3268.8466796875 176.29734802246094 3151.599609375 181.83761596679688 3122.495849609375 187.87380981445312 3061.033447265625 191.03494262695312 2985.9404296875 209.28135681152344 3472.50146484375 256.2637939453125 76239.6484375 257.5845947265625 2814.32080078125 258.8374328613281 3051.043212890625 276.134765625 5776.35009765625 277.1186828613281 7954.68408203125 278.28143310546875 3310.19140625 294.1448059082031 8220.2978515625 322.2745056152344 5836.177734375 339.301513671875 5371.845703125 356.28802490234375 3137.9716796875 358.31048583984375 24461.775390625 367.2957763671875 48566.00390625 386.30572509765625 19303.873046875 532.3705444335938 4314.78857421875 532.4114379882812 7628.09814453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA8 PEPMASS=571.385216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-30(38)35-27(20-21-29(33)37)31(39)36-28(32(40)41)22-24-23-34-26-18-16-15-17-25(24)26/h15-18,23,27-28,34H,2-14,19-22H2,1H3,(H2,33,37)(H,35,38)(H,36,39)(H,40,41)/t27-,28-/m0/s1 INCHIAUX=PAWJUIDWBYFGGO-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA8 SCANS=2394 ADDUCT=[M+H]+ EXACTMASS=570.37812 FORMULA=C32H50N4O5 SPLASH=splash10-053s-1900000000-e4ee14e2c0a18fc3ff86 MS2_EXPLAINED_INTENSITY=0.9331 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 71.0855941772461 4051.699462890625 72.96991729736328 3020.437744140625 75.35121154785156 3368.090576171875 77.5508041381836 3022.86767578125 79.77921295166016 3267.851806640625 82.04032897949219 2872.3447265625 84.0444107055664 85956.5 84.08084106445312 13086.9072265625 85.2406997680664 2665.89501953125 88.09444427490234 2687.11181640625 89.0595932006836 5680.8662109375 92.1680908203125 3087.7197265625 101.0710220336914 12579.6962890625 102.05509185791016 5527.916015625 113.1444091796875 3033.1533203125 113.36541748046875 2754.06982421875 115.05438995361328 5753.83447265625 117.05738830566406 7245.21435546875 118.06537628173828 7089.85693359375 121.06489562988281 3440.631103515625 129.10240173339844 9636.69921875 130.05001831054688 94145.296875 130.06529235839844 33859.3046875 132.08091735839844 73834.4765625 133.0862274169922 4509.900390625 133.94442749023438 3260.30322265625 142.0652618408203 15330.017578125 144.0807647705078 3714.09619140625 146.06011962890625 4959.705078125 147.07652282714844 153761.15625 147.080322265625 5645.50439453125 159.09173583984375 171320.390625 160.07579040527344 12374.888671875 164.3361358642578 3029.867919921875 169.07614135742188 12365.51953125 170.06016540527344 21363.9921875 170.2088165283203 2867.897705078125 187.0867462158203 12465.7890625 188.07081604003906 6177.89892578125 200.96298217773438 2816.32080078125 252.95372009277344 3102.13427734375 286.3104248046875 4714.099609375 363.45318603515625 2784.052734375 373.95989990234375 3332.829345703125 379.3128356933594 4747.36328125 397.3216552734375 27510.4296875 425.3168640136719 15212.3232421875 521.7706909179688 4048.914794921875 571.399658203125 8154.5625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXA9 PEPMASS=548.369141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXA9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXA9 SCANS=1884 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001s-3900000000-a5c40476936e585370fe MS2_EXPLAINED_INTENSITY=0.9534 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.21980285644531 2981.079833984375 60.62588882446289 3324.537841796875 61.808876037597656 2992.025146484375 62.624794006347656 3157.906982421875 64.61531066894531 2867.76708984375 66.32703399658203 2977.455322265625 67.83863067626953 2978.8466796875 69.88523864746094 3266.342041015625 71.08547973632812 3580.6748046875 76.03253173828125 3351.163818359375 77.01813507080078 2996.320556640625 81.0699234008789 3176.98681640625 83.06039428710938 4289.43701171875 83.85238647460938 2887.249267578125 84.04441833496094 339462.4375 84.08080291748047 102461.9375 85.02851104736328 3908.185791015625 89.408447265625 3106.929931640625 91.05426788330078 165126.171875 91.05574035644531 2600.096923828125 101.07106018066406 36881.62890625 101.3336181640625 3425.99853515625 102.05506134033203 12277.8974609375 107.04927062988281 7385.22900390625 107.90633392333984 2930.6513671875 109.01502990722656 2685.823486328125 109.11625671386719 2893.591796875 110.07135772705078 21276.921875 115.35226440429688 3270.476318359375 118.0653076171875 8753.796875 119.04927062988281 109413.4453125 129.1023712158203 70125.1640625 130.04998779296875 350604.03125 136.0758056640625 441506.5625 139.63638305664062 2957.272216796875 147.07650756835938 538975.125 147.07968139648438 5436.5908203125 147.1128387451172 6797.4072265625 150.0714569091797 3022.246826171875 162.47373962402344 2840.603759765625 163.09910583496094 3225.729736328125 173.10586547851562 3161.4384765625 182.0812225341797 3168.91796875 193.0133056640625 8748.771484375 194.01690673828125 5333.07080078125 216.01052856445312 3431.955078125 219.67308044433594 3478.409423828125 258.9813232421875 2914.547607421875 293.11395263671875 3217.1865234375 306.1423034667969 3867.621337890625 310.1399841308594 3351.135498046875 311.8543701171875 3547.475341796875 325.4554138183594 3345.521484375 346.4269714355469 3045.6787109375 358.370361328125 2701.6279296875 362.05560302734375 2671.158447265625 367.33203125 19196.078125 370.8312683105469 3447.8388671875 374.3052062988281 25662.12890625 384.3861083984375 3346.29931640625 386.36810302734375 3062.7578125 402.3004150390625 12139.4912109375 406.69622802734375 3368.978759765625 435.8465881347656 2825.718017578125 465.12933349609375 2773.463623046875 466.2936706542969 2997.84765625 548.2609252929688 3561.72802734375 548.4072875976562 17985.880859375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAA PEPMASS=548.369263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(36)32-25(20-21-27(31)35)29(37)33-26(30(38)39)22-23-16-18-24(34)19-17-23/h16-19,25-26,34H,2-15,20-22H2,1H3,(H2,31,35)(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 INCHIAUX=AYTXATCIRASMLE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAA SCANS=1958 ADDUCT=[M+H]+ EXACTMASS=547.36214 FORMULA=C30H49N3O6 SPLASH=splash10-001i-9733000000-d128ddb5953d7c427b60 MS2_EXPLAINED_INTENSITY=0.9231 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 66.60841369628906 2810.774169921875 67.47372436523438 3083.200439453125 71.08558654785156 10089.607421875 71.26823425292969 3363.350830078125 71.61538696289062 3038.0673828125 74.06008911132812 6073.56005859375 81.06999969482422 6006.03173828125 83.0604019165039 162972.015625 84.0444107055664 293513.21875 84.04679870605469 3773.021728515625 84.080810546875 44501.48828125 84.09879302978516 3015.658447265625 85.02845001220703 6786.74462890625 88.07569885253906 5999.40283203125 91.05423736572266 35653.515625 93.5251693725586 3088.263916015625 95.08557891845703 4958.85986328125 97.1012191772461 3676.375732421875 100.9835205078125 2898.554931640625 101.071044921875 41339.57421875 101.8867416381836 2814.64111328125 107.04917907714844 4127.30322265625 110.07133483886719 16596.6875 118.11869812011719 2947.943603515625 119.04932403564453 28313.34375 119.84827423095703 3776.818115234375 123.04425048828125 9463.4140625 129.06591796875 14778.2099609375 129.1023712158203 25639.4609375 130.04998779296875 84765.4609375 136.0724334716797 4980.60107421875 136.0758056640625 100025.09375 143.81015014648438 2708.2373046875 147.04425048828125 7730.94189453125 147.07652282714844 82411.484375 149.2259979248047 3270.38720703125 156.07656860351562 2924.878173828125 156.24978637695312 2722.239013671875 165.05471801757812 11473.58203125 167.77223205566406 2571.240478515625 182.08143615722656 9509.83984375 184.75558471679688 3350.13427734375 193.01348876953125 7244.96240234375 195.32952880859375 3066.525390625 198.33946228027344 3191.082275390625 202.08651733398438 3844.030517578125 232.35462951660156 3639.699951171875 239.2373504638672 5950.51953125 256.2549133300781 5717.619140625 256.257568359375 2713.107666015625 256.2637023925781 171244.734375 260.8252258300781 3810.781982421875 286.72705078125 2813.005859375 292.1293640136719 7714.19775390625 293.1136169433594 12458.6435546875 294.2798156738281 4224.28173828125 298.0565490722656 3539.533203125 302.6064147949219 3055.2451171875 306.1417236328125 2918.94677734375 310.2555236816406 3423.354736328125 322.27435302734375 8403.0927734375 328.6174011230469 2589.709716796875 332.0559387207031 2701.26708984375 339.300537109375 15872.1123046875 343.6053771972656 2829.42626953125 353.1625061035156 3116.296875 367.2955627441406 149043.390625 367.3324890136719 7826.3564453125 367.5773620605469 2969.71484375 384.9350891113281 3260.950439453125 410.4849853515625 2961.19140625 442.8345947265625 3076.460693359375 463.4563293457031 2929.220703125 548.3642578125 11017.56640625 548.4061889648438 7614.9462890625 550.5347900390625 2892.04931640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAB PEPMASS=451.327729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H42N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)26-18-23(30)28-21(24(31)32)16-20-17-25-19-27-20/h17,19,21H,2-16,18H2,1H3,(H,25,27)(H,26,29)(H,28,30)(H,31,32)/t21-/m0/s1 INCHIAUX=UWDKDOVZZFPTPS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAB SCANS=1771 ADDUCT=[M+H]+ EXACTMASS=450.32061 FORMULA=C24H42N4O4 SPLASH=splash10-03di-2902200000-f40aabdd0dc86bd8b2d9 MS2_EXPLAINED_INTENSITY=0.8462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.14761734008789 51197.2265625 51.09592819213867 7278.82421875 53.32512664794922 8033.81005859375 56.04950714111328 24552.5 57.06989288330078 52564.5390625 57.31575393676758 6907.86083984375 58.45913314819336 8423.2255859375 61.47234344482422 7381.19140625 61.548194885253906 7060.216796875 65.17927551269531 7278.99365234375 67.05429077148438 13720.970703125 68.04950714111328 24656.98046875 69.80351257324219 7455.76806640625 71.08554077148438 32349.740234375 72.8247299194336 7080.98193359375 79.29999542236328 8234.6005859375 81.04473114013672 36543.23046875 81.06981658935547 15942.3193359375 81.15584564208984 7367.751953125 81.44898986816406 7340.90966796875 82.05249786376953 10397.3359375 83.05158233642578 7311.7060546875 83.06039428710938 441742.3125 83.08544158935547 11204.8525390625 85.1011962890625 21242.99609375 93.04475402832031 361544.125 93.04668426513672 15468.9921875 95.0604019165039 186862.09375 95.08553314208984 25577.27734375 95.6339111328125 8004.150390625 99.35650634765625 8092.48095703125 102.1274642944336 7756.2119140625 102.68630981445312 6831.13330078125 102.91511535644531 6985.76171875 103.7371826171875 6824.15869140625 107.90870666503906 7398.43115234375 108.84614562988281 7966.73828125 110.0406723022461 7340.3232421875 110.06623840332031 15417.4912109375 110.07122039794922 4528214.0 110.07643127441406 12285.119140625 110.07746124267578 12558.474609375 111.0553207397461 21257.603515625 111.30988311767578 6928.47119140625 121.03977966308594 18919.00390625 122.07127380371094 31661.48046875 132.47528076171875 6553.12255859375 134.0712432861328 10242.970703125 138.06634521484375 12974.0703125 140.22509765625 6767.984375 146.4314727783203 7446.93115234375 150.06607055664062 12197.01953125 156.07679748535156 170432.765625 167.09263610839844 34972.71875 178.06082153320312 15205.826171875 180.8793487548828 7791.94873046875 195.08786010742188 37862.21875 211.12611389160156 7677.0751953125 211.5114288330078 8292.798828125 213.0983428955078 259129.734375 224.01022338867188 7857.3828125 235.79490661621094 7692.39990234375 311.2135009765625 10102.4921875 331.770263671875 8490.498046875 332.306884765625 21054.095703125 348.3010559082031 622009.3125 348.3153381347656 11438.681640625 353.2799377441406 21325.978515625 376.29595947265625 862149.8125 376.3142395019531 7883.21728515625 376.3179626464844 11973.7998046875 378.557373046875 8354.3466796875 394.3055114746094 9984.2109375 394.41278076171875 7193.2626953125 433.31732177734375 170508.5 451.306884765625 13923.3701171875 451.32794189453125 1116554.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAC PEPMASS=445.3094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Met (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19-22(27)25-20(23(28)29)17-18-30-2/h20H,3-19H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t20-/m0/s1 INCHIAUX=HPVCTGNXQXLNFZ-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAC SCANS=784 ADDUCT=[M+H]+ EXACTMASS=444.30218 FORMULA=C23H44N2O4S SPLASH=splash10-01p9-9540000000-f4c0eb06b663d54fab7a MS2_EXPLAINED_INTENSITY=0.823 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.70529556274414 2675.66943359375 56.04954147338867 10284.08984375 57.06996154785156 29987.87890625 57.4683837890625 2840.255615234375 59.06044006347656 35824.8125 59.29754638671875 2726.37109375 60.39509963989258 2630.33154296875 60.63637161254883 2892.79736328125 65.7034683227539 2656.78369140625 66.82157897949219 3019.98828125 67.05435943603516 3893.5009765625 68.84959411621094 3818.97802734375 69.06995391845703 19894.412109375 71.99797821044922 3161.4755859375 73.8197250366211 2564.279296875 75.76439666748047 3056.889404296875 83.05470275878906 3076.83984375 83.06037902832031 13318.6015625 86.09647369384766 419390.9375 87.0553207397461 6165.1005859375 87.5423355102539 2923.1103515625 89.05973815917969 6336.64501953125 91.05431365966797 11295.5673828125 93.0118637084961 3506.114501953125 95.06047058105469 2966.598388671875 96.46411895751953 2692.6865234375 98.8887939453125 2693.76171875 102.05500793457031 5268.5498046875 104.052978515625 19431.7109375 105.06996154785156 3183.97705078125 106.06513977050781 4758.408203125 109.10120391845703 4038.118408203125 110.07140350341797 123677.3125 110.07383728027344 5177.6484375 119.04930114746094 6465.01611328125 121.25779724121094 2738.712890625 133.03204345703125 16608.0703125 136.07589721679688 21658.1796875 139.0636444091797 2680.638671875 150.0546112060547 4676.60302734375 150.0584259033203 85824.9921875 152.5592498779297 2787.02392578125 156.0768585205078 51250.48046875 170.7064208984375 2880.499755859375 176.13783264160156 3217.88623046875 191.3436737060547 2881.849853515625 201.09812927246094 2828.751953125 212.20115661621094 86605.2734375 232.99990844726562 2854.212890625 236.1758575439453 14583.0625 240.19601440429688 154733.1875 255.0622100830078 3614.20751953125 264.1708068847656 14605.7392578125 291.4385681152344 3137.723876953125 319.14080810546875 4637.18310546875 332.36431884765625 2849.334228515625 341.2438659667969 12720.8125 389.2472839355469 5249.0322265625 396.767333984375 3025.17919921875 445.24322509765625 20695.7265625 445.2767333984375 4207.5234375 445.31451416015625 3646.406494140625 456.5032653808594 2969.968505859375 466.65008544921875 3024.8798828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAD PEPMASS=461.33728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAD SCANS=2809 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00xr-1910000000-813e55b1164bac1ac858 MS2_EXPLAINED_INTENSITY=0.8548 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.432273864746094 2831.375244140625 55.946380615234375 3198.492431640625 57.069923400878906 16742.986328125 59.593624114990234 3080.871337890625 64.46884155273438 3257.785400390625 66.6552505493164 3040.1435546875 67.05427551269531 4040.81396484375 71.0855484008789 6635.263671875 74.67225646972656 2724.66455078125 76.39645385742188 2695.726806640625 81.06988525390625 5383.54345703125 83.08563995361328 3130.49365234375 84.08082580566406 8046.9765625 85.10124206542969 8372.103515625 91.05425262451172 4085.150390625 93.06980895996094 4603.5869140625 93.20532989501953 2891.0234375 95.08560180664062 9821.921875 98.81981658935547 2751.554931640625 103.05430603027344 18334.96484375 107.04900360107422 2844.57373046875 109.10131072998047 3984.621826171875 109.9798583984375 3059.38525390625 112.12107849121094 2994.303955078125 112.5646743774414 2775.85400390625 117.46930694580078 2831.356689453125 118.06538391113281 3398.98046875 120.07699584960938 4790.37841796875 120.07756042480469 5281.51220703125 120.08089447021484 307785.03125 125.38117980957031 2862.946044921875 129.1022186279297 3656.24169921875 130.1058349609375 2798.836181640625 131.04934692382812 7713.74365234375 140.43370056152344 2802.922119140625 148.48446655273438 2560.60791015625 149.05987548828125 3222.376708984375 152.6232452392578 3011.025634765625 155.92440795898438 2625.384765625 155.9663848876953 2640.187255859375 163.89089965820312 2808.25390625 166.04490661621094 2672.765869140625 166.0816650390625 5529.9189453125 166.08633422851562 181103.046875 175.36415100097656 3124.24072265625 177.102294921875 13676.8642578125 200.51736450195312 3004.87646484375 203.96055603027344 2793.70458984375 220.03575134277344 2814.5234375 223.10781860351562 16821.07421875 239.2371368408203 8524.5615234375 244.42593383789062 2956.494384765625 268.2633972167969 13519.6064453125 271.73980712890625 2804.71728515625 296.2585754394531 28466.08203125 304.3426513671875 3098.38427734375 305.48309326171875 2771.392578125 306.9007873535156 3044.292236328125 330.7211608886719 3451.945556640625 384.5308532714844 2706.48779296875 408.8898620605469 3108.348388671875 429.3330383300781 2876.362060546875 449.15179443359375 3226.77197265625 461.336669921875 4703.79345703125 469.47052001953125 2912.358154296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAE PEPMASS=461.337402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Phe (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(30)28-22-26(31)29-24(27(32)33)21-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1 INCHIAUX=UHOBFSRTBKQBRE-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAE SCANS=2928 ADDUCT=[M+H]+ EXACTMASS=460.33011 FORMULA=C27H44N2O4 SPLASH=splash10-00di-0900000000-b52e494e1c4816f8c522 MS2_EXPLAINED_INTENSITY=0.938 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.57316589355469 2681.771240234375 57.069923400878906 16491.484375 59.049198150634766 3970.7138671875 60.254520416259766 3204.32421875 69.358642578125 3312.546875 71.08560943603516 7653.01416015625 71.73229217529297 3569.006103515625 77.42058563232422 3030.544677734375 77.87712097167969 3342.659423828125 80.24568176269531 3817.681884765625 84.08078002929688 7384.2431640625 85.10115051269531 3741.17626953125 91.05432891845703 6540.88037109375 92.38182830810547 3271.9658203125 92.77960205078125 2720.611328125 93.06990814208984 22497.138671875 95.0491943359375 3353.990234375 95.08563995361328 5855.2578125 103.05436706542969 60498.25390625 105.07008361816406 3631.041259765625 111.85890197753906 3016.84033203125 113.82736206054688 2945.405517578125 115.9233627319336 2851.231689453125 117.30175018310547 2981.776611328125 118.06515502929688 4093.8125 118.44100952148438 3077.413330078125 120.04627990722656 3285.486328125 120.07522583007812 3304.146728515625 120.07598876953125 6050.1552734375 120.08087158203125 1284394.375 120.08633422851562 4186.833984375 121.06500244140625 6347.00439453125 121.08447265625 4343.69921875 123.88068389892578 2844.7578125 128.9707489013672 2627.59521484375 129.10252380371094 5656.4833984375 150.92727661132812 3886.510009765625 166.0865020751953 6179.017578125 172.8511962890625 2787.836669921875 189.1484832763672 2862.86572265625 203.34217834472656 2872.70654296875 223.1078338623047 13009.3017578125 242.58602905273438 3299.32958984375 259.5513000488281 2801.224609375 278.3159484863281 2882.961669921875 279.2738037109375 3342.82177734375 288.5982971191406 3025.53515625 309.1022644042969 2934.9296875 311.14239501953125 2830.282470703125 358.3107604980469 71320.84375 367.71533203125 3132.810791015625 371.1773986816406 3020.636474609375 386.3056640625 40123.89453125 425.67376708984375 3036.93115234375 454.12200927734375 3201.43310546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAF PEPMASS=401.300964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C21H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)22-16-20(26)23-18(17-24)21(27)28/h18,24H,2-17H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t18-/m0/s1 INCHIAUX=SCGMCNQBKZPNCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAF SCANS=2063 ADDUCT=[M+H]+ EXACTMASS=400.29372 FORMULA=C21H40N2O5 SPLASH=splash10-03di-9212000000-db02b49e93ee1d13aeef MS2_EXPLAINED_INTENSITY=0.8915 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.751102447509766 3275.05517578125 53.52413558959961 2706.933837890625 53.823997497558594 3322.527587890625 55.05427551269531 5040.25439453125 57.069923400878906 36728.98828125 59.402748107910156 2758.3671875 59.584354400634766 3519.085205078125 60.0430908203125 6228.416015625 60.0444450378418 406759.6875 60.24150848388672 2578.64990234375 63.884239196777344 2989.6845703125 67.05428314208984 7498.8564453125 69.89656829833984 2788.650634765625 70.0287094116211 5705.32421875 70.06519317626953 3852.298583984375 71.08555603027344 16667.783203125 74.95752716064453 3230.897216796875 75.07290649414062 2700.169677734375 76.0392837524414 6420.73974609375 78.48269653320312 3259.76220703125 80.64688110351562 2759.831298828125 81.06986999511719 9775.8779296875 83.08557891845703 5234.84228515625 84.08079528808594 98866.984375 85.10130310058594 6941.11279296875 87.4789047241211 2954.002685546875 88.03929901123047 3041.09033203125 93.04065704345703 3309.6171875 95.08555603027344 23223.779296875 99.05536651611328 5650.99560546875 106.04991912841797 20287.94921875 109.10126495361328 6641.802734375 110.07144165039062 4426.8701171875 114.28804779052734 2584.4677734375 116.03434753417969 16630.037109375 117.06587982177734 3456.270263671875 121.3332748413086 2963.17529296875 123.11698913574219 4670.4150390625 129.1023712158203 48124.90234375 130.08648681640625 6426.919921875 132.65908813476562 2689.1005859375 136.0758819580078 5314.98828125 137.18479919433594 2773.67578125 138.77450561523438 3092.259765625 145.06085205078125 41121.5625 146.311279296875 2970.702880859375 147.11273193359375 14549.357421875 162.67813110351562 2941.756103515625 163.07147216796875 21650.93359375 177.229248046875 2909.226318359375 202.61151123046875 3328.18408203125 205.44602966308594 3187.2861328125 221.087646484375 2900.283935546875 229.76995849609375 3317.700927734375 239.23728942871094 4688.58984375 251.07827758789062 2898.142578125 252.26907348632812 4775.70263671875 255.20716857910156 11856.369140625 268.2638244628906 5217.48193359375 280.2641906738281 5177.14794921875 293.427978515625 2924.356201171875 296.2588806152344 11103.0419921875 298.27423095703125 31767.93359375 308.25848388671875 15214.69921875 326.2691955566406 80505.375 356.5045166015625 3166.645263671875 383.29052734375 66658.5234375 383.3042907714844 4975.02392578125 401.31243896484375 30700.03515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAG PEPMASS=477.332214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)28-21-26(32)29-24(27(33)34)20-22-16-18-23(30)19-17-22/h16-19,24,30H,2-15,20-21H2,1H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1 INCHIAUX=ITZDUKAAFXMPBR-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAG SCANS=2143 ADDUCT=[M+H]+ EXACTMASS=476.32502 FORMULA=C27H44N2O5 SPLASH=splash10-000i-2900000000-634c81c0d26e354bb65d MS2_EXPLAINED_INTENSITY=0.9538 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06990432739258 14090.2607421875 69.07003784179688 3870.858154296875 71.0855941772461 8887.1376953125 73.31471252441406 3852.03955078125 74.06009674072266 4479.193359375 79.05426025390625 6977.60009765625 81.0699234008789 7922.61328125 85.10111236572266 3562.75341796875 87.04420471191406 3892.029296875 88.05546569824219 2741.267822265625 89.05976867675781 11406.921875 90.30995178222656 2895.376220703125 91.0542984008789 270812.28125 95.04924011230469 4325.9375 95.06037902832031 8689.359375 95.08553314208984 5240.8564453125 98.54871368408203 2714.306884765625 103.05432891845703 6040.40283203125 105.04472351074219 3809.84033203125 105.06999206542969 102300.6796875 106.07328033447266 3431.455322265625 107.0492935180664 9368.6416015625 107.86490631103516 3168.627685546875 109.06500244140625 8243.0966796875 110.0714111328125 32446.064453125 118.06535339355469 15761.494140625 119.04930877685547 189813.71875 119.0513687133789 1788.6319580078125 120.08100128173828 5677.68408203125 121.06501007080078 13686.927734375 132.65916442871094 3031.7236328125 133.08609008789062 10706.2822265625 136.0692138671875 3817.277587890625 136.07582092285156 1092861.625 138.1027374267578 3303.388916015625 147.08058166503906 5235.880859375 156.07679748535156 4822.92724609375 164.96498107910156 2934.82421875 166.74644470214844 2805.5771484375 177.11196899414062 4026.954833984375 180.4963836669922 3108.12109375 185.2021484375 3173.5859375 189.26565551757812 2907.222900390625 225.1278076171875 5297.66259765625 231.7523193359375 3521.544921875 239.10289001464844 9339.3662109375 260.76129150390625 3136.402099609375 359.8366394042969 3054.136474609375 367.719482421875 3295.75732421875 374.3056335449219 109218.8203125 402.300537109375 34066.7578125 477.3438720703125 15371.958984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAH PEPMASS=413.337372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAH SCANS=2784 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00di-9001000000-4c614ef056a4e79d3214 MS2_EXPLAINED_INTENSITY=0.8951 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.771690368652344 2637.666015625 55.054264068603516 42661.6796875 55.50193786621094 2805.70263671875 56.618045806884766 3261.62939453125 57.05736541748047 4351.568359375 57.06993103027344 10715.7314453125 63.09804153442383 3310.524169921875 66.8411865234375 2609.70361328125 67.05426788330078 3103.34423828125 71.08551788330078 3545.142578125 72.07807922363281 2737.869384765625 72.08078002929688 542609.625 73.56005096435547 3398.296142578125 77.67096710205078 3481.235107421875 79.30317687988281 2829.2822265625 83.87362670898438 2869.7392578125 95.08563232421875 4917.80224609375 107.67811584472656 3361.57373046875 110.0713882446289 29490.177734375 118.08633422851562 11905.958984375 118.84009552001953 2537.05078125 129.10240173339844 5346.14697265625 150.2140350341797 2679.722900390625 166.3151092529297 2678.16943359375 175.10755920410156 3981.98486328125 234.527587890625 2696.283935546875 242.61013793945312 3291.330078125 264.1707763671875 9264.6767578125 296.2582702636719 3256.13720703125 310.3104553222656 57821.671875 314.6648864746094 2776.169189453125 338.3054504394531 46978.53515625 413.26666259765625 8491.1708984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAI PEPMASS=413.337407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Gly-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24-18-21(27)25-22(19(2)3)23(28)29/h19,22H,4-18H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t22-/m0/s1 INCHIAUX=IJYAVPUHDQKZRE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAI SCANS=2702 ADDUCT=[M+H]+ EXACTMASS=412.33011 FORMULA=C23H44N2O4 SPLASH=splash10-00xr-9620000000-7f4a9ac343d205d8cdea MS2_EXPLAINED_INTENSITY=0.9265 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05429458618164 31727.9296875 55.899871826171875 3057.65380859375 56.84833908081055 2673.264404296875 57.06993103027344 45868.83984375 58.83517074584961 2603.835205078125 59.093772888183594 2775.2900390625 60.15618133544922 2893.025634765625 65.43733978271484 2800.982421875 67.05428314208984 12882.9033203125 69.06985473632812 5547.1337890625 69.45571899414062 2499.66845703125 69.6776123046875 3242.23876953125 71.08556365966797 32239.892578125 72.08079528808594 464910.96875 74.32601165771484 2560.57470703125 74.84014129638672 2796.3330078125 81.06986999511719 18491.59765625 83.06036376953125 4136.83837890625 83.0855712890625 9336.197265625 83.09270477294922 2631.114990234375 83.99940490722656 2848.375732421875 85.10118865966797 13479.9541015625 90.38746643066406 3002.12353515625 93.06990051269531 3084.12841796875 95.08560180664062 21668.87109375 96.11022186279297 3419.66796875 97.10124969482422 3773.943359375 101.04830932617188 3008.466064453125 109.10120391845703 7549.9404296875 110.07135009765625 26468.759765625 118.08638000488281 289101.75 123.11695098876953 7429.47705078125 129.1023712158203 74808.828125 132.45889282226562 2764.383056640625 137.1324462890625 2922.318359375 141.07830810546875 2929.289306640625 143.7982177734375 2536.609619140625 150.2366485595703 3083.7177734375 157.0972137451172 10485.94140625 175.10781860351562 47503.69140625 186.66378784179688 2575.0048828125 236.17630004882812 3498.56591796875 239.23696899414062 34142.921875 240.5740966796875 3099.642578125 260.69189453125 3213.28125 264.17071533203125 6608.24658203125 268.2635498046875 43773.91796875 296.258544921875 109731.2265625 298.8199462890625 3159.26513671875 299.4042053222656 2712.10546875 323.8879089355469 2797.863525390625 413.26611328125 8530.53125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAJ PEPMASS=531.365356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-His-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H46N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(35)33-24(16-22-18-29-20-31-22)27(36)34-25(28(37)38)17-23-19-30-21-32-23/h18-21,24-25H,2-17H2,1H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36)(H,37,38)/t24-,25-/m0/s1 INCHIAUX=POHNZFXERMLUAD-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAJ SCANS=1314 ADDUCT=[M+H]+ EXACTMASS=530.35805 FORMULA=C28H46N6O4 SPLASH=splash10-03di-2901010000-909ebf31b4972480ddbd MS2_EXPLAINED_INTENSITY=0.8346 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.0407600402832 3053.281494140625 68.04966735839844 3899.42236328125 73.49626922607422 2887.455078125 76.1253890991211 3069.1484375 79.06531524658203 2766.739501953125 80.2553482055664 3143.16552734375 81.04471588134766 8039.880859375 83.06041717529297 44639.265625 84.08084106445312 3181.38916015625 85.08412170410156 3605.712890625 86.72293853759766 2969.36669921875 89.0597152709961 4383.689453125 90.10262298583984 3078.361083984375 91.62108612060547 3187.159423828125 93.04480743408203 40099.0234375 95.06049346923828 21172.07421875 95.30082702636719 2993.993408203125 95.59535217285156 3003.7021484375 97.3736343383789 2659.3310546875 98.0809326171875 3267.94189453125 101.14095306396484 2748.79296875 110.07141876220703 421167.65625 121.58051300048828 2901.940185546875 156.07687377929688 166298.0 156.4376220703125 3329.81396484375 158.23696899414062 3062.137451171875 169.55593872070312 2977.924072265625 202.10812377929688 3305.908203125 209.24554443359375 2928.15283203125 223.2984619140625 2806.927490234375 240.39639282226562 3579.804443359375 255.32603454589844 3260.47216796875 260.5443115234375 2943.76953125 275.1253356933594 4872.650390625 280.8565673828125 3058.83544921875 285.5047302246094 3368.2109375 298.5196228027344 2942.90966796875 319.5030517578125 2749.017822265625 324.328125 3694.3330078125 332.9393310546875 3769.630859375 348.2896728515625 4296.8662109375 348.30126953125 24069.814453125 364.24273681640625 3011.62744140625 376.2961120605469 60824.828125 394.3069763183594 8723.07421875 398.9229736328125 2886.608154296875 427.3815002441406 3334.94873046875 458.22796630859375 2962.59130859375 468.8913879394531 3462.951171875 513.355712890625 18799.015625 531.3660278320312 76096.8359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAK PEPMASS=507.390303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAK SCANS=2437 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-03di-2903010000-a31c90e88ed47647076e MS2_EXPLAINED_INTENSITY=0.8802 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.44257354736328 13616.3994140625 56.04947280883789 73211.1796875 56.376827239990234 86468.65625 57.06989669799805 44972.4921875 62.18867874145508 13552.50390625 67.05428314208984 22655.955078125 68.04949951171875 44347.5078125 69.0699462890625 62343.87109375 71.08558654785156 30107.37109375 71.43077850341797 12537.3330078125 79.05415344238281 17690.552734375 81.04478454589844 74354.1328125 82.05260467529297 23688.7109375 83.06039428710938 921004.5625 86.09644317626953 403394.71875 89.05963134765625 15364.5029296875 92.37741088867188 13021.06640625 93.04476165771484 668054.75 95.06040954589844 440915.78125 95.08552551269531 22731.962890625 105.06979370117188 37195.25 110.07121276855469 8484337.0 110.07623291015625 34403.20703125 110.10197448730469 14534.1982421875 111.05537414550781 35209.33203125 118.76935577392578 14003.8525390625 132.50282287597656 13447.6513671875 134.89178466796875 12784.7568359375 136.3765869140625 15551.291015625 137.98117065429688 13534.8046875 145.24090576171875 16428.50390625 156.07681274414062 1075451.125 174.54837036132812 14102.841796875 178.1339874267578 103303.3515625 220.88914489746094 12695.8330078125 223.15525817871094 85344.703125 241.1188201904297 17651.318359375 251.15052795410156 37992.06640625 269.1610107421875 199818.046875 332.30572509765625 51256.28125 347.76202392578125 13675.935546875 348.28704833984375 30223.3359375 348.3010559082031 1105775.5 376.2959899902344 2265995.25 377.2988586425781 22771.861328125 394.3064880371094 138877.703125 451.1954650878906 13779.53515625 489.379638671875 117496.0 490.8703918457031 14151.197265625 507.3905334472656 1904690.125 508.3934631347656 25456.58984375 535.4277954101562 12710.8427734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAL PEPMASS=507.390198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAL SCANS=2511 ADDUCT=[M+H]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-08fr-2902020000-34d4dbfff0840def30eb MS2_EXPLAINED_INTENSITY=0.8518 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.020912170410156 14790.744140625 56.04951858520508 47005.14453125 56.37685775756836 121263.8515625 57.06989288330078 42995.94140625 63.60187530517578 15483.1943359375 64.85090637207031 19337.28515625 68.0495376586914 22529.46484375 69.06993865966797 37912.31640625 81.04471588134766 74159.453125 82.05265808105469 21100.234375 83.06040954589844 896782.3125 85.10115051269531 17914.15234375 86.09645080566406 536645.5 90.7679443359375 15431.369140625 93.04476928710938 720661.6875 95.06043243408203 460040.03125 96.4862060546875 16977.04296875 98.10011291503906 14555.8349609375 105.0698013305664 42698.0859375 106.9237289428711 17547.248046875 108.04859161376953 15321.8876953125 110.07125854492188 8885120.0 110.07768249511719 15791.2431640625 110.07878875732422 15691.767578125 111.0552978515625 42507.546875 115.05297088623047 20898.8984375 115.6192855834961 15786.3212890625 121.0397720336914 25392.44140625 137.2785186767578 16486.384765625 138.06613159179688 21907.431640625 147.34251403808594 15132.6279296875 151.88450622558594 15098.3134765625 153.0065460205078 16204.5615234375 156.07684326171875 2013060.625 156.08030700683594 25418.958984375 166.637451171875 16735.974609375 167.63980102539062 16142.8759765625 178.13400268554688 94737.125 183.7625732421875 15478.236328125 223.15548706054688 53127.59375 251.1505889892578 67182.0625 263.56640625 18822.087890625 266.5789794921875 16740.486328125 269.1609802246094 218386.234375 293.8351135253906 15297.6962890625 308.6342468261719 14664.5048828125 332.3064270019531 21953.609375 348.30108642578125 1135559.625 348.3155212402344 27331.083984375 376.2960510253906 2305015.75 376.3123474121094 28350.4765625 377.29876708984375 17394.29296875 394.3065490722656 108186.421875 409.53302001953125 15498.4169921875 413.2648010253906 18198.021484375 489.3799743652344 202179.734375 507.36151123046875 94024.4921875 507.390625 2569410.5 522.12353515625 17366.97265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAM PEPMASS=529.372253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAM SCANS=2434 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-2300090000-123bda956e938bad2b54 MS2_EXPLAINED_INTENSITY=0.3399 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.81931686401367 28537.0625 64.18318176269531 2823.982177734375 64.33502960205078 3228.961181640625 66.80596160888672 3205.82177734375 70.06519317626953 25934.484375 71.06844329833984 4411.88818359375 72.08076477050781 3336.408935546875 73.5531997680664 3715.053466796875 74.21003723144531 2962.25439453125 79.0542984008789 3646.625732421875 79.33522033691406 2621.099365234375 82.0948257446289 2773.857666015625 84.08081817626953 31309.08203125 86.09642791748047 9088.556640625 87.09980010986328 2855.7451171875 89.05974578857422 18780.427734375 91.05422973632812 5526.11767578125 93.78744506835938 3071.52294921875 95.06037902832031 3208.7177734375 95.72003936767578 2983.510986328125 96.70576477050781 2960.6728515625 103.05423736572266 3997.573974609375 105.06993865966797 120952.03125 106.07318115234375 8555.2685546875 110.0714111328125 13787.8857421875 117.3861083984375 2761.505126953125 129.1023406982422 10031.6240234375 131.08560180664062 3302.103759765625 132.05340576171875 7197.9404296875 133.03720092773438 14362.49609375 133.08604431152344 9438.021484375 133.6658172607422 2862.97802734375 134.10438537597656 2635.51416015625 135.28866577148438 3371.203857421875 144.67501831054688 3123.053955078125 147.5936279296875 2642.713134765625 147.7803955078125 2946.351806640625 149.29261779785156 2787.0712890625 154.08399963378906 6007.0419921875 160.04815673828125 11546.072265625 160.94935607910156 2873.814453125 178.0587615966797 37509.21484375 185.08041381835938 3005.04150390625 210.79876708984375 2864.47607421875 211.31654357910156 4078.072998046875 219.14476013183594 2939.261962890625 227.3859405517578 3403.490966796875 275.208251953125 3474.965087890625 398.27801513671875 35690.29296875 405.70257568359375 2785.94287109375 416.28851318359375 30292.013671875 529.37255859375 632484.125 529.4031982421875 8325.78125 529.4105834960938 7055.56494140625 529.4412231445312 56399.6171875 530.37646484375 19370.162109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAN PEPMASS=529.372437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-His-Ile (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAN SCANS=2507 ADDUCT=[M+Na]+ EXACTMASS=506.38321 FORMULA=C28H50N4O4 SPLASH=splash10-004i-3401090000-e771d7b8a94fa32d5bb6 MS2_EXPLAINED_INTENSITY=0.4705 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.243988037109375 2992.2666015625 57.06998062133789 3551.972900390625 58.8193244934082 23851.767578125 63.96272659301758 2701.502685546875 64.04033660888672 2953.47021484375 68.06399536132812 3141.65478515625 72.08080291748047 32225.40625 83.0604019165039 21460.46484375 83.08555603027344 3224.094482421875 84.04443359375 59139.578125 84.08082580566406 22832.9921875 86.73783874511719 3232.676025390625 87.21979522705078 3062.03076171875 89.05977630615234 17757.796875 95.68981170654297 2876.7138671875 101.07101440429688 7422.28466796875 101.10745239257812 3549.333251953125 105.0699691772461 108475.0703125 106.07316589355469 4585.2080078125 109.06177520751953 3230.80859375 110.07139587402344 13132.34375 111.91795349121094 3068.2724609375 112.26593780517578 2709.42333984375 113.94446563720703 3092.541015625 117.03560638427734 2838.248046875 129.1024169921875 10412.0126953125 130.05007934570312 20072.640625 132.05335998535156 10251.359375 133.03736877441406 8402.38671875 133.08602905273438 8742.5927734375 138.56100463867188 3315.653076171875 147.07655334472656 32630.9765625 154.0841064453125 3493.487548828125 154.90435791015625 3052.232421875 160.0481414794922 7502.5205078125 171.90492248535156 3028.2666015625 176.27049255371094 2962.729248046875 178.05882263183594 41409.5078125 216.25254821777344 2878.7470703125 225.1275177001953 3660.7236328125 227.38754272460938 3079.71337890625 233.90748596191406 3071.77294921875 250.76312255859375 2736.32177734375 256.2635803222656 24914.51953125 321.770751953125 2813.57470703125 338.3052673339844 5213.82275390625 339.300537109375 5654.23388671875 353.2809753417969 3129.346923828125 367.2958068847656 46693.97265625 392.3138732910156 20644.1328125 393.69866943359375 3378.793701171875 397.8420715332031 3292.367919921875 398.2782287597656 27357.8359375 416.2888488769531 12696.1015625 418.83013916015625 3131.864990234375 529.3464965820312 11934.8623046875 529.3726196289062 528433.875 529.40478515625 7273.8759765625 529.4110107421875 7570.46435546875 529.4412841796875 9988.1572265625 530.3766479492188 9464.9765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAO PEPMASS=522.401184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(34)32-25(20-23-21-30-22-31-23)27(35)33-24(28(36)37)17-15-16-19-29/h21-22,24-25H,2-20,29H2,1H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,25-/m0/s1 INCHIAUX=GZILRABRZINFNC-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAO SCANS=1594 ADDUCT=[M+H]+ EXACTMASS=521.39411 FORMULA=C28H51N5O4 SPLASH=splash10-03di-3902010000-c4f6adab4b4b5d04b6f3 MS2_EXPLAINED_INTENSITY=0.8722 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 21354.302734375 57.069923400878906 11471.26953125 58.04069519042969 17668.197265625 58.0446891784668 5133.5673828125 58.2797966003418 3286.526123046875 59.16756820678711 3139.7880859375 59.18290328979492 3048.64990234375 59.892330169677734 4251.72216796875 63.43793869018555 3331.491943359375 64.53604888916016 3588.2470703125 64.75019836425781 3273.8427734375 67.05424499511719 8215.44140625 67.54264831542969 3921.73193359375 68.04951477050781 13124.5537109375 71.08554077148438 3708.67578125 78.99882507324219 3367.082763671875 81.04478454589844 29895.306640625 82.05257415771484 9523.5537109375 83.0604248046875 276031.375 84.04444885253906 121024.140625 84.08082580566406 120720.078125 88.07576751708984 3691.06640625 88.37726593017578 3282.895263671875 89.05970001220703 9650.474609375 93.04479217529297 193257.0625 95.0604476928711 119296.4140625 95.08554077148438 10124.3388671875 100.5151596069336 3631.708984375 101.07095336914062 11535.5244140625 104.3763656616211 3475.685791015625 105.07000732421875 33450.765625 106.07343292236328 4698.1455078125 106.49441528320312 3495.07666015625 107.34576416015625 3646.890869140625 108.48578643798828 3958.16845703125 110.04129028320312 4502.01953125 110.07127380371094 2082720.125 110.07630920410156 5914.5615234375 110.07743072509766 5386.47314453125 110.07969665527344 4731.39794921875 111.05542755126953 7158.15576171875 111.07488250732422 5059.8876953125 112.08687591552734 3374.083984375 119.70451354980469 3020.901611328125 121.0396957397461 3580.802978515625 129.06591796875 9134.0556640625 129.10238647460938 39007.1484375 130.050048828125 43602.79296875 138.06639099121094 4842.724609375 139.38763427734375 3316.414306640625 147.0764617919922 20303.998046875 150.81381225585938 3525.412353515625 155.09283447265625 10707.568359375 156.07687377929688 496610.96875 156.08045959472656 3662.606689453125 156.1306610107422 3511.29052734375 161.11819458007812 3696.628662109375 175.0980682373047 4016.19921875 176.08209228515625 19364.283203125 176.08596801757812 3377.829833984375 194.09274291992188 4252.16064453125 220.11929321289062 5547.90380859375 221.1034698486328 15704.3115234375 231.12437438964844 8942.97265625 236.21485900878906 3417.416015625 249.09820556640625 12416.28125 256.2638244628906 24878.7265625 263.34356689453125 3318.71728515625 266.1247253417969 6751.80419921875 267.10870361328125 7982.109375 272.21624755859375 3306.334716796875 284.13519287109375 23471.8671875 332.3061828613281 11814.859375 348.28692626953125 6533.04345703125 348.3012390136719 241078.90625 348.3153076171875 7301.7998046875 366.66485595703125 3534.0986328125 367.2957458496094 12623.9404296875 367.3322448730469 5395.87109375 375.3134765625 4443.73974609375 376.296142578125 463382.21875 377.2991943359375 7096.4873046875 394.3068542480469 12452.95703125 504.35498046875 42635.46484375 504.38983154296875 8166.79150390625 505.3389587402344 42327.0 522.3345947265625 9284.1318359375 522.3652954101562 360894.03125 522.4017333984375 134652.5625 522.6430053710938 3640.364013671875 523.3494873046875 8222.8583984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAP PEPMASS=525.346802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Met (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H48N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)30-24(19-22-20-28-21-29-22)26(33)31-23(27(34)35)17-18-36-2/h20-21,23-24H,3-19H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=UQCGJQWNFKPIBL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAP SCANS=2182 ADDUCT=[M+H]+ EXACTMASS=524.33963 FORMULA=C27H48N4O4S SPLASH=splash10-03di-3903010000-e0c056d697a7841f1462 MS2_EXPLAINED_INTENSITY=0.8963 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 11584.21875 57.06987762451172 8249.966796875 58.37202835083008 10723.1142578125 60.151676177978516 2981.911865234375 64.6355972290039 3008.410888671875 66.94648742675781 2895.662353515625 68.04955291748047 9459.3974609375 68.47252655029297 3287.216552734375 70.06512451171875 4500.72900390625 71.0855712890625 8400.0234375 71.1757583618164 2836.5185546875 73.62134552001953 3046.849853515625 81.04475402832031 17904.916015625 81.06991577148438 3779.2646484375 82.05255126953125 6748.048828125 83.0604019165039 186264.953125 89.05966186523438 8014.390625 91.94757843017578 3191.599365234375 93.04285430908203 5117.45068359375 93.04476928710938 152163.984375 95.0604248046875 57312.40625 100.04798126220703 2936.314697265625 105.06996154785156 3663.7373046875 110.0619125366211 4678.95703125 110.0712890625 1402611.625 110.0759506225586 4678.2060546875 110.07789611816406 4297.279296875 111.05523681640625 5907.98583984375 111.07461547851562 3525.552001953125 122.74211883544922 3042.99267578125 129.1664581298828 3351.495849609375 133.08599853515625 5792.68505859375 138.28939819335938 3826.523681640625 138.96624755859375 2721.8681640625 144.12429809570312 2875.806396484375 148.08700561523438 7475.87939453125 156.07675170898438 16023.3994140625 168.05697631835938 2992.8564453125 173.6063690185547 3330.904052734375 193.10848999023438 10286.65234375 195.21224975585938 2904.083984375 207.0562286376953 2995.404296875 235.67593383789062 3336.9462890625 241.1121063232422 4497.04345703125 269.1067199707031 9439.90234375 270.2720642089844 2958.829833984375 272.9892578125 2972.140625 273.0583801269531 3037.52685546875 287.1173400878906 35128.578125 290.2674560546875 3303.4677734375 332.3061218261719 7904.12548828125 342.33160400390625 3035.681884765625 348.287109375 6843.44189453125 348.3011169433594 229301.15625 352.0614929199219 3485.322265625 376.2960205078125 357153.9375 377.2995300292969 6739.4140625 394.3059997558594 10262.9326171875 507.3360900878906 21417.462890625 525.3469848632812 224910.78125 528.8226318359375 3002.09033203125 548.7442626953125 3876.43017578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAQ PEPMASS=541.374647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)34-27(22-26-23-32-24-33-26)30(37)35-28(31(38)39)21-25-18-15-14-16-19-25/h14-16,18-19,23-24,27-28H,2-13,17,20-22H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=BCRLKDVHTQFGTO-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAQ SCANS=2438 ADDUCT=[M+H]+ EXACTMASS=540.36756 FORMULA=C31H48N4O4 SPLASH=splash10-03di-2902010000-2278e9380d5046eed2a1 MS2_EXPLAINED_INTENSITY=0.8802 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.152889251708984 66496.0546875 60.71070861816406 14058.97265625 60.94768524169922 12686.3232421875 61.35708999633789 12793.248046875 61.49916458129883 13393.6328125 62.864036560058594 11364.255859375 68.04943084716797 51451.12890625 70.06514739990234 490196.875 75.41761016845703 12035.2392578125 81.04476928710938 77303.3671875 82.05255126953125 45290.59765625 83.06038665771484 851673.3125 88.95365905761719 11380.7734375 91.05423736572266 20810.638671875 93.04473876953125 615923.875 93.06993865966797 13916.236328125 95.06040954589844 344321.09375 95.08540344238281 25372.201171875 97.19966125488281 12204.1689453125 99.8359603881836 12634.876953125 103.05423736572266 62664.6875 105.9317626953125 11757.9091796875 110.0648193359375 20972.15234375 110.07124328613281 6695430.0 110.0762710571289 31737.802734375 110.07884979248047 13433.0341796875 111.0553207397461 39448.984375 111.07463836669922 41270.51953125 112.08726501464844 17375.1015625 118.28874206542969 11574.00390625 120.08087921142578 853716.125 130.0653076171875 27294.611328125 138.0662841796875 22037.837890625 147.48965454101562 14079.4189453125 156.07679748535156 1432459.5 156.0802764892578 21785.376953125 166.06114196777344 15425.537109375 186.17112731933594 13773.609375 208.77520751953125 13779.810546875 212.11837768554688 53936.2890625 247.59335327148438 11995.6181640625 257.13946533203125 19350.923828125 264.0167541503906 12986.9765625 276.8523254394531 14606.875 285.1346740722656 46689.3359375 303.1451721191406 149952.5625 308.2948303222656 53411.98046875 311.0367736816406 13009.28125 321.9695739746094 13789.43359375 330.29058837890625 12744.2841796875 330.4181213378906 11944.3251953125 332.30535888671875 19054.072265625 336.2895202636719 99250.125 348.301025390625 862064.9375 348.31536865234375 24837.38671875 349.3042297363281 18840.962890625 376.29595947265625 1424320.25 377.29833984375 26684.728515625 394.30670166015625 62376.47265625 447.7184143066406 13387.486328125 473.26666259765625 12762.5 523.3648071289062 112975.234375 541.3748779296875 1523567.875 541.4450073242188 21623.087890625 542.3783569335938 39350.32421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAR PEPMASS=491.359095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(32)30-23(19-22-20-28-21-29-22)26(33)31-18-15-16-24(31)27(34)35/h20-21,23-24H,2-19H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t23-,24-/m0/s1 INCHIAUX=LLJIRQIIBMFEMH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAR SCANS=2177 ADDUCT=[M+H]+ EXACTMASS=490.35191 FORMULA=C27H46N4O4 SPLASH=splash10-00dl-9201500000-e20e22bc04cb3ac773b4 MS2_EXPLAINED_INTENSITY=0.6935 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.595603942871094 49923.09765625 56.04949188232422 6644.8291015625 57.06990432739258 18574.283203125 58.99504852294922 4769.15625 61.26311111450195 3727.809814453125 67.0543212890625 5214.10302734375 67.691650390625 4229.62353515625 68.04951477050781 12810.7138671875 69.19129180908203 4110.73291015625 70.06230163574219 4753.13232421875 70.06272888183594 4758.30859375 70.06513977050781 1863523.625 70.06774139404297 9933.29296875 70.06876373291016 4384.728515625 70.08047485351562 6155.50146484375 70.50254821777344 3766.962646484375 71.08553314208984 14087.0654296875 71.60904693603516 4471.4892578125 76.02157592773438 24727.486328125 78.6890869140625 4165.63525390625 81.06987762451172 5313.0693359375 83.06040954589844 15291.7509765625 85.10128784179688 5184.494140625 89.05980682373047 11175.6337890625 92.13540649414062 4101.3662109375 93.04486846923828 10749.505859375 93.33998107910156 4829.7197265625 95.0604476928711 24951.345703125 95.06212615966797 5099.07275390625 95.0855712890625 11798.494140625 104.05272674560547 8856.123046875 105.06993865966797 40118.8515625 106.07335662841797 4671.18115234375 110.07140350341797 302341.84375 110.3826904296875 3977.63671875 121.06487274169922 12627.458984375 121.32020568847656 4085.889404296875 121.40934753417969 3912.28369140625 133.08596801757812 10340.236328125 150.05841064453125 14710.3369140625 154.80197143554688 4149.1240234375 156.07684326171875 120603.734375 162.10263061523438 19482.07421875 166.06103515625 9906.3994140625 166.8937530517578 4808.56640625 184.7940216064453 4185.408203125 198.75814819335938 4125.47998046875 207.12423706054688 10234.3525390625 235.1190948486328 45872.359375 253.12957763671875 20357.046875 308.2951354980469 198704.171875 308.3068542480469 5287.3798828125 315.785888671875 4727.4140625 320.142333984375 4190.6689453125 335.30584716796875 7716.384765625 336.2767639160156 8960.5068359375 336.28997802734375 202739.75 445.3540954589844 6564.111328125 473.3490295410156 47609.79296875 491.359375 1146773.0 492.3630676269531 6237.83447265625 494.9857482910156 4583.6826171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAS PEPMASS=495.353948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H46N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(32)29-22(17-21-18-27-19-28-21)25(33)30-24(20(2)31)26(34)35/h18-20,22,24,31H,3-17H2,1-2H3,(H,27,28)(H,29,32)(H,30,33)(H,34,35)/t20-,22+,24+/m1/s1 INCHIAUX=QPJUTBFGNDWXLI-SFLYRZDNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAS SCANS=1866 ADDUCT=[M+H]+ EXACTMASS=494.34682 FORMULA=C26H46N4O5 SPLASH=splash10-03di-2902300000-7adfee8e96d3ec6c0006 MS2_EXPLAINED_INTENSITY=0.8738 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.03826141357422 19076.591796875 55.039466857910156 30393.939453125 56.04951477050781 38792.25390625 57.06990051269531 23604.609375 61.72343826293945 4948.13134765625 62.504119873046875 4654.6650390625 67.05424499511719 7299.37060546875 68.04948425292969 19659.41015625 69.06999969482422 5657.1767578125 71.08552551269531 13164.177734375 71.3879623413086 4622.24853515625 71.533447265625 3900.25244140625 72.36598205566406 4061.150390625 74.0600814819336 104311.6328125 76.77618408203125 4352.59375 77.34089660644531 4937.7294921875 80.94366455078125 4458.16015625 81.04473876953125 26818.345703125 81.06986236572266 6098.0546875 81.31979370117188 4777.92822265625 82.05272674560547 13907.19140625 83.0604019165039 295513.34375 84.04443359375 5629.8408203125 91.00955963134766 4907.5283203125 93.0428237915039 7054.31787109375 93.04476165771484 228413.09375 93.04669952392578 10874.8544921875 95.0604248046875 141681.171875 95.08549499511719 12154.2041015625 101.9466781616211 4350.2451171875 104.83551788330078 4138.6689453125 109.0635986328125 5340.7314453125 109.10130310058594 5925.0498046875 110.07125854492188 2586470.5 110.07627868652344 7928.3544921875 110.07728576660156 4812.0126953125 111.05525207519531 6289.21044921875 111.07469177246094 8190.25927734375 112.4658432006836 4694.49462890625 121.46753692626953 5176.0380859375 122.07140350341797 11782.4443359375 131.83372497558594 4294.8154296875 136.05050659179688 6689.17138671875 138.10272216796875 7493.87255859375 148.08673095703125 7853.8984375 156.0768280029297 509481.96875 166.0615692138672 4233.927734375 166.0974578857422 17980.87890625 166.10154724121094 5093.71435546875 167.0926513671875 10801.4912109375 176.08203125 6346.76220703125 193.10858154296875 9376.2001953125 195.08773803710938 14251.6875 196.0712432861328 8792.951171875 221.10328674316406 6655.66259765625 222.08737182617188 6108.79833984375 239.1138916015625 58809.4140625 240.71749877929688 5501.01220703125 257.1246032714844 52413.35546875 266.6180114746094 4555.93896484375 271.4289245605469 5019.7236328125 314.63592529296875 4554.27685546875 332.30523681640625 7751.76171875 340.28466796875 10793.302734375 343.7630310058594 4503.455078125 348.2809753417969 5724.7958984375 348.30108642578125 303162.125 348.3153381347656 5443.97802734375 353.7745056152344 5013.44921875 376.2959899902344 482410.875 377.3001403808594 8306.232421875 394.3067932128906 28526.3828125 433.3175964355469 22637.87109375 459.3333740234375 10985.3134765625 477.32037353515625 7605.02783203125 477.3435974121094 412456.59375 495.35430908203125 641393.8125 496.3585510253906 5565.94287109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAT PEPMASS=580.385591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-31(39)37-29(21-26-23-34-24-36-26)32(40)38-30(33(41)42)20-25-22-35-28-18-16-15-17-27(25)28/h15-18,22-24,29-30,35H,2-14,19-21H2,1H3,(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=GRKCWHFIHXPFHM-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAT SCANS=2237 ADDUCT=[M+H]+ EXACTMASS=579.37846 FORMULA=C33H49N5O4 SPLASH=splash10-08fr-1901010000-1e51ff1a5c2dd0e7b032 MS2_EXPLAINED_INTENSITY=0.8694 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.48751068115234 14579.025390625 67.05419921875 5443.30908203125 68.04951477050781 6557.04443359375 70.08491516113281 2998.57861328125 70.51407623291016 2994.90087890625 71.08550262451172 4897.984375 76.59162139892578 3163.4365234375 77.61885070800781 3637.626708984375 81.04473114013672 13932.2412109375 82.05258178710938 15719.189453125 83.0604019165039 142927.015625 85.10107421875 4294.88525390625 86.11767578125 3236.5478515625 89.05976867675781 8185.0859375 91.84671783447266 2951.71630859375 93.0447769165039 101572.9921875 95.06044006347656 58386.72265625 95.0856704711914 3886.3115234375 97.98334503173828 3327.466064453125 103.33696746826172 3119.262451171875 105.06986236572266 11330.5283203125 106.07327270507812 3475.067626953125 110.07134246826172 1139792.75 110.07626342773438 6084.8203125 115.05424499511719 14654.310546875 115.2861557006836 3590.858154296875 117.0573959350586 8862.7138671875 118.06525421142578 4899.1767578125 119.7475814819336 3124.9765625 121.12213134765625 3291.50732421875 122.0714111328125 5772.2587890625 130.06527709960938 46856.93359375 132.0809326171875 77943.0546875 133.08621215820312 3809.917724609375 139.0503387451172 2987.662109375 142.06521606445312 21926.86328125 144.08074951171875 7334.94287109375 146.06019592285156 9398.9091796875 150.06655883789062 3286.90966796875 154.01405334472656 3345.0087890625 156.07241821289062 6661.99169921875 156.0768280029297 520646.3125 159.09176635742188 197303.890625 159.09539794921875 3505.972900390625 160.0757598876953 10256.162109375 169.0764923095703 6643.2041015625 170.06016540527344 33377.13671875 187.08680725097656 3524.928466796875 188.07054138183594 4092.102294921875 224.1182861328125 8722.8828125 224.24562072753906 3108.22998046875 260.2884521484375 3107.107177734375 274.2991027832031 3186.7021484375 295.27459716796875 5065.27294921875 324.14581298828125 5734.49462890625 342.1558532714844 21913.779296875 348.301025390625 106949.9140625 376.29595947265625 193907.5 379.3113098144531 5959.15478515625 394.3059997558594 6991.7421875 397.3212890625 12976.78125 419.29644775390625 3393.8896484375 425.3166198730469 7703.4638671875 449.7239685058594 3238.44140625 484.444580078125 3280.521240234375 542.72119140625 3740.73193359375 562.3753051757812 27218.681640625 565.0903930664062 3483.8642578125 580.3858032226562 332792.59375 580.4476928710938 4557.1748046875 581.3875122070312 7327.01806640625 605.7930297851562 3757.756591796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAU PEPMASS=493.374603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAU SCANS=2236 ADDUCT=[M+H]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-03di-2902200000-acfb6d7c7ea4db0716eb MS2_EXPLAINED_INTENSITY=0.8517 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.155303955078125 16549.255859375 54.81953811645508 103790.734375 55.05426025390625 60292.46484375 56.04949951171875 57487.47265625 57.06987380981445 60574.1640625 57.422061920166016 14461.03515625 60.07291793823242 21418.6640625 62.059329986572266 15933.2607421875 67.34864807128906 17150.7578125 68.0494613647461 50525.84375 70.06513977050781 48465.59765625 71.08551025390625 36400.515625 72.08079528808594 741312.75 74.19847106933594 15437.9052734375 81.04481506347656 41954.47265625 82.05259704589844 46984.42578125 83.06039428710938 906243.8125 89.95624542236328 17592.876953125 93.04475402832031 563368.6875 95.0584716796875 21888.029296875 95.06041717529297 486061.1875 107.55732727050781 15602.7685546875 110.04206848144531 20059.48828125 110.06604766845703 34188.9921875 110.07125854492188 8337952.5 110.07593536376953 29593.890625 110.07771301269531 19950.677734375 111.05538177490234 41256.24609375 111.07460021972656 20290.794921875 114.9009780883789 16706.154296875 115.5469970703125 15493.6171875 138.06626892089844 37378.5625 156.0723876953125 29394.939453125 156.07681274414062 2230778.5 160.94491577148438 19388.177734375 164.11827087402344 106197.09375 184.6359405517578 17824.89453125 209.13958740234375 81116.0859375 237.13450622558594 40965.08203125 255.14540100097656 189364.484375 299.3524169921875 19810.5234375 348.287109375 31454.771484375 348.30108642578125 927355.625 348.3152770996094 22761.41015625 348.3494873046875 18605.5234375 376.29595947265625 1778383.375 394.3064880371094 72401.9765625 433.060302734375 16450.248046875 445.4128112792969 16216.232421875 472.13287353515625 17975.14453125 475.3648986816406 120553.6875 493.3749694824219 2388788.75 494.37652587890625 24170.724609375 504.729248046875 16825.40625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAV PEPMASS=515.356689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAV SCANS=2229 ADDUCT=[M+Na]+ EXACTMASS=492.36756 FORMULA=C27H48N4O4 SPLASH=splash10-014i-1100090000-551828c95327890ada68 MS2_EXPLAINED_INTENSITY=0.2409 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.54145812988281 2534.779541015625 57.26201629638672 31636.8828125 57.92384719848633 2905.853515625 58.25738525390625 2781.18505859375 65.81040954589844 2500.266357421875 67.20965576171875 2841.009033203125 70.06513977050781 12413.9658203125 70.6304931640625 2703.24658203125 72.3683853149414 3515.897705078125 73.18782806396484 2818.9931640625 74.91107177734375 3189.026611328125 81.04439544677734 3080.181884765625 81.06160736083984 2703.909912109375 82.48472595214844 2961.164794921875 84.04442596435547 8407.162109375 84.080810546875 23631.68359375 85.10108947753906 3106.114990234375 87.04402923583984 4513.478515625 89.05974578857422 10985.0107421875 91.25654602050781 2837.1787109375 92.09698486328125 2713.800048828125 95.34892272949219 2880.484375 97.30269622802734 3039.44970703125 102.05496978759766 7427.1435546875 103.32146453857422 2607.421630859375 104.05296325683594 4327.2705078125 110.07135772705078 18560.583984375 113.47279357910156 2918.48388671875 119.64242553710938 2740.93603515625 126.18547058105469 3058.738525390625 129.10231018066406 10917.1943359375 132.0532989501953 9468.44921875 133.03733825683594 16536.03515625 133.08595275878906 5321.95947265625 145.95977783203125 2972.599609375 150.0584716796875 10944.400390625 150.206298828125 2494.710205078125 150.80577087402344 3113.8466796875 160.0482635498047 12373.2060546875 177.36390686035156 2850.24951171875 178.05886840820312 31846.77734375 236.41236877441406 3216.430908203125 300.7522888183594 3470.5712890625 307.39312744140625 2877.123779296875 310.2742614746094 4779.46923828125 344.70306396484375 3744.844970703125 378.29827880859375 6735.1279296875 398.2778015136719 47271.33984375 416.28857421875 37447.4296875 472.4345397949219 3128.432861328125 504.7732238769531 3431.09619140625 509.5528259277344 3065.185546875 515.3568725585938 692350.625 515.3981323242188 8382.783203125 515.4243774414062 5788.13427734375 516.3599243164062 20705.453125 528.5811157226562 3144.960205078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAW PEPMASS=483.415448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAW SCANS=3836 ADDUCT=[M+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-000i-9002000000-e043f8ed5f04c123b5ba MS2_EXPLAINED_INTENSITY=0.9523 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.5062141418457 9293.78515625 53.65261459350586 9912.2373046875 55.05427169799805 12846.4248046875 56.08985137939453 10444.5029296875 57.06990051269531 41801.109375 60.95485305786133 11346.7568359375 63.49928283691406 10797.484375 63.93341827392578 10655.9072265625 67.05423736572266 31241.716796875 69.06991577148438 307768.1875 71.08552551269531 42178.45703125 71.11553192138672 13730.7607421875 74.17594146728516 10228.0302734375 77.01204681396484 10134.2900390625 77.65423583984375 10882.0556640625 83.94105529785156 13085.046875 85.10111999511719 30247.357421875 86.09639739990234 5083567.5 86.10002899169922 23122.09765625 87.0997543334961 27458.291015625 89.0596923828125 24581.341796875 95.08557891845703 13331.779296875 110.7812728881836 9929.390625 123.11759948730469 10136.744140625 123.31108856201172 10633.6396484375 131.4561309814453 10716.427734375 132.10202026367188 249693.3125 146.90296936035156 11518.4951171875 149.13470458984375 10360.3642578125 158.54135131835938 11135.9345703125 174.2022705078125 12107.9560546875 190.45188903808594 11109.5185546875 191.6556396484375 13158.451171875 202.02894592285156 10665.736328125 212.85646057128906 12117.447265625 245.1121063232422 10738.072265625 245.18601989746094 37259.97265625 272.7358093261719 10691.2333984375 282.1863098144531 11745.69921875 324.3262634277344 928883.4375 335.75860595703125 11876.5458984375 340.7005920410156 11014.3486328125 352.3211669921875 618209.0625 367.83270263671875 10364.4677734375 372.8731689453125 10056.8671875 396.12615966796875 10467.51953125 494.24615478515625 12852.73046875 512.7445068359375 12183.716796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAX PEPMASS=505.397705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAX SCANS=3822 ADDUCT=[M+Na]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-0a4i-3100090000-00d273e0d04ba8b58419 MS2_EXPLAINED_INTENSITY=0.2788 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543098449707 5550.63037109375 56.155418395996094 68391.9765625 57.06990432739258 45589.171875 58.073238372802734 4492.21484375 59.04917526245117 4976.8056640625 59.99934387207031 4308.11181640625 60.936378479003906 3950.882080078125 61.43423080444336 4556.375 64.25872802734375 4144.05615234375 66.91608428955078 4495.00537109375 67.16404724121094 3898.08447265625 69.04473876953125 4352.38671875 69.06993865966797 12463.7607421875 69.78755187988281 3959.91162109375 70.31373596191406 4377.12451171875 71.08555603027344 33355.671875 71.67110443115234 4139.89990234375 73.02843475341797 60332.0 73.06481170654297 13703.5478515625 74.03173065185547 4247.287109375 77.19205474853516 4390.29931640625 80.05445098876953 8006.04296875 82.91626739501953 4023.31005859375 83.08551025390625 12985.900390625 85.10118865966797 28004.197265625 86.096435546875 13274.4248046875 86.88362121582031 4322.11328125 87.04405975341797 44986.7421875 87.55496215820312 4470.24462890625 89.05974578857422 180477.109375 90.06306457519531 18382.205078125 96.95083618164062 4239.6865234375 102.0676498413086 6763.64013671875 117.09117889404297 7372.3505859375 118.4871826171875 4768.06494140625 119.79277038574219 4190.03173828125 124.080810546875 11960.99609375 124.58246612548828 4259.99951171875 130.08619689941406 6864.41357421875 131.0704345703125 7921.60302734375 133.08609008789062 93730.9140625 134.0895538330078 10965.576171875 138.5225830078125 5325.07763671875 145.6226806640625 4307.9326171875 149.04095458984375 4462.04736328125 154.0840301513672 37407.05859375 155.09918212890625 9015.2705078125 156.81192016601562 4943.88623046875 175.09629821777344 6664.861328125 177.11221313476562 33385.50390625 177.61355590820312 7726.203125 178.11587524414062 5694.36376953125 189.02676391601562 4092.79248046875 199.12542724609375 13244.8759765625 199.62713623046875 5918.40185546875 203.0264129638672 5413.59912109375 221.1387176513672 19385.841796875 226.79238891601562 4276.75146484375 227.3876495361328 5028.85205078125 231.6987762451172 5035.9208984375 236.1721954345703 4896.11865234375 320.4394836425781 4160.810546875 346.7197570800781 4687.2744140625 363.30169677734375 4279.63916015625 392.3135986328125 62789.85546875 396.9997863769531 4911.9658203125 424.3677062988281 4605.21142578125 505.3977355957031 1648583.0 505.462158203125 5885.6787109375 506.4007873535156 36819.83203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAY PEPMASS=500.442454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ile (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C28H54N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(4)7-2)27(32)30-26(28(33)34)23(5)8-3/h22-23,25-26H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,25-,26-/m0/s1 INCHIAUX=AIOOIRBFMGCGCS-LCGRTSHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAY SCANS=3364 ADDUCT=[M+NH3+H]+ EXACTMASS=482.40836 FORMULA=C28H54N2O4 SPLASH=splash10-00di-9104000000-be5bcb0a73df35cdf6b5 MS2_EXPLAINED_INTENSITY=0.8741 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05434036254883 21945.29296875 55.822181701660156 3053.2734375 57.0699577331543 3821.505859375 61.58209991455078 3307.825927734375 70.06522369384766 11653.8583984375 71.08562469482422 3120.368408203125 71.17610931396484 3084.27294921875 72.07899475097656 3546.9580078125 72.07928466796875 3808.4384765625 72.0808334350586 280528.59375 72.08235168457031 4640.533203125 72.08271789550781 4122.14697265625 83.61925506591797 2982.23681640625 89.05979919433594 6098.77734375 100.48810577392578 3292.8408203125 102.69891357421875 2438.599365234375 105.06995391845703 32795.80078125 105.7764663696289 2714.0947265625 106.07339477539062 6782.0234375 112.58116149902344 2627.371337890625 118.0865478515625 9752.6533203125 122.80225372314453 2717.71044921875 133.08604431152344 4187.0654296875 135.31622314453125 2943.3291015625 136.92811584472656 3052.515869140625 199.7178497314453 3114.6142578125 213.86016845703125 3159.146728515625 233.45086669921875 3003.663330078125 234.43807983398438 2771.665771484375 237.70599365234375 3005.024658203125 241.341796875 3428.610595703125 310.3106994628906 57038.63671875 322.6131591796875 3017.181640625 338.30572509765625 118607.0 388.2967834472656 3470.663330078125 398.32769775390625 3055.9443359375 419.7471008300781 3470.140380859375 427.78106689453125 2962.344482421875 500.351806640625 4802.35595703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXAZ PEPMASS=498.42633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXAZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXAZ SCANS=2396 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003s-9602200000-20a9f9b7f7458e7eab89 MS2_EXPLAINED_INTENSITY=0.8365 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054229736328125 13425.8740234375 55.38086700439453 94762.2265625 56.04951477050781 80794.8515625 57.06990432739258 70438.609375 58.49272155761719 12964.9150390625 67.05422973632812 47932.9296875 69.06990814208984 153707.328125 69.9666748046875 12731.2138671875 70.06517791748047 29866.70703125 71.08553314208984 32630.2734375 73.27055358886719 11856.642578125 81.0699234008789 32633.58984375 81.3392562866211 14382.126953125 84.07769775390625 19081.337890625 84.08076477050781 4976309.0 84.08364868164062 26245.251953125 84.08409118652344 14457.3486328125 84.10145568847656 15857.5830078125 84.41340637207031 11681.48828125 85.06486511230469 22930.48828125 85.10118865966797 25663.12890625 86.09467315673828 29000.283203125 86.09645080566406 1393004.0 92.31889343261719 11772.626953125 94.06523132324219 13671.3466796875 95.08554077148438 34976.01171875 100.97715759277344 13147.6689453125 101.10746002197266 86113.359375 102.09156799316406 17598.34765625 104.06874084472656 12337.130859375 111.05267333984375 12016.14453125 111.09175872802734 82473.203125 112.07584381103516 87550.9453125 117.15938568115234 12679.0498046875 118.29344177246094 13387.1396484375 129.09622192382812 12670.763671875 129.1023406982422 3762747.5 130.0863494873047 410598.09375 132.1022186279297 29145.6015625 134.76197814941406 12260.677734375 139.2148895263672 12246.857421875 141.22569274902344 12153.837890625 141.62489318847656 12388.4775390625 147.11289978027344 669742.5625 152.14337158203125 14152.7626953125 168.08270263671875 13146.3583984375 178.70230102539062 12898.4619140625 197.1650390625 24761.52734375 200.82968139648438 13499.3154296875 223.38941955566406 11141.625 243.1696319580078 20969.41015625 246.64886474609375 11785.0947265625 260.19708251953125 67264.2109375 270.50775146484375 12018.623046875 279.3294982910156 14126.3330078125 288.0486145019531 13103.8955078125 293.291748046875 14495.3837890625 322.311279296875 18033.478515625 324.3260803222656 60166.03125 349.321533203125 161550.703125 352.3211669921875 45107.33984375 367.3320617675781 1185030.5 378.4116516113281 11692.9716796875 379.9923095703125 13358.66015625 381.7567138671875 13005.8515625 385.342529296875 171947.0625 389.56610107421875 12289.4296875 400.518310546875 12098.13671875 405.1628723144531 11585.3818359375 405.4378662109375 14512.626953125 452.4217834472656 28339.6640625 462.40655517578125 17214.83203125 470.3492736816406 14176.7001953125 480.4164123535156 128301.0390625 481.3993225097656 17130.052734375 498.42669677734375 2110575.0 499.4298400878906 28247.39453125 506.0537109375 14003.9970703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB0 PEPMASS=498.426444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Lys (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB0 SCANS=2471 ADDUCT=[M+H]+ EXACTMASS=497.41926 FORMULA=C28H55N3O4 SPLASH=splash10-003r-9702200000-f109ed0856fee8f9ad74 MS2_EXPLAINED_INTENSITY=0.8742 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.380855560302734 56723.71875 56.049522399902344 76980.4375 57.06993103027344 55778.91015625 58.13318634033203 10179.572265625 60.53474426269531 9877.9677734375 60.581363677978516 11640.73046875 62.55118179321289 10432.15625 63.88416290283203 10874.08984375 67.05423736572266 58678.36328125 69.06991577148438 89402.3125 70.06517028808594 25049.6328125 71.08555603027344 45251.75390625 77.53425598144531 11979.3095703125 81.06993865966797 20816.498046875 83.08546447753906 16812.158203125 84.07743835449219 15900.501953125 84.08074951171875 4700407.5 84.08377838134766 20413.58203125 85.08416748046875 23297.640625 85.10108184814453 31221.001953125 86.09644317626953 322948.46875 86.2763671875 10053.9599609375 86.86412048339844 11129.2578125 92.87598419189453 11156.3701171875 95.08555603027344 23372.1875 98.03514099121094 11686.146484375 101.07093811035156 13193.4833984375 101.107421875 125623.234375 106.9503173828125 10664.0146484375 107.34308624267578 10723.7216796875 109.16031646728516 10924.47265625 111.09184265136719 74243.8828125 112.07575225830078 99033.875 113.28130340576172 13355.5146484375 116.94615173339844 11480.5537109375 124.0852279663086 9975.9384765625 129.10232543945312 3891171.0 130.0863494873047 113648.0078125 132.10183715820312 17577.818359375 135.73260498046875 11855.2548828125 147.1128387451172 94685.328125 148.80435180664062 10795.0830078125 152.14344787597656 16258.951171875 156.6450653076172 10453.8212890625 158.2214813232422 9797.0751953125 159.4092559814453 12857.822265625 162.7832794189453 11112.16015625 194.32061767578125 10528.53515625 197.1649169921875 16063.595703125 209.07960510253906 11313.794921875 227.3867645263672 11544.62109375 238.25314331054688 15741.681640625 245.18995666503906 12741.955078125 256.26397705078125 21003.646484375 260.1971740722656 47105.01171875 264.9351806640625 9871.8232421875 322.3111877441406 17084.630859375 338.435791015625 10333.904296875 349.3214416503906 182949.4375 367.3320007324219 1290563.75 385.3426208496094 157239.5 452.4215393066406 26747.62109375 452.4736022949219 10944.7802734375 462.4056091308594 25654.947265625 480.4162902832031 108226.8828125 481.39892578125 29699.03125 498.4266662597656 1298699.5 516.2398071289062 11386.7412109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB1 PEPMASS=501.372101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB1 SCANS=1919 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-0udi-5910000000-6342ef1deff0c20727d9 MS2_EXPLAINED_INTENSITY=0.9272 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.60634231567383 3010.1962890625 56.04952621459961 40028.5625 57.06996536254883 18543.234375 61.01070022583008 33435.88671875 65.47505187988281 2708.90185546875 65.59297180175781 3167.887451171875 66.82374572753906 3235.2109375 67.0543212890625 8760.1767578125 68.0495376586914 7038.47265625 69.06993865966797 3058.732177734375 69.96411895751953 2727.538330078125 70.02873229980469 5800.6728515625 71.08562469482422 13339.9443359375 78.35767364501953 2693.341796875 78.5359878540039 2653.771240234375 81.10388946533203 2620.9296875 81.5113525390625 2764.625 83.0855712890625 3420.0595703125 84.0444564819336 61095.6640625 84.08084106445312 14534.78125 85.04768371582031 4282.88330078125 85.10124969482422 6798.177734375 87.0263900756836 5602.21044921875 88.0393295288086 37219.94921875 90.4754638671875 3112.740966796875 95.0855941772461 10868.283203125 97.13652038574219 2950.22802734375 98.44142150878906 2858.116943359375 102.05501556396484 41600.65234375 104.05294036865234 64249.98046875 109.10143280029297 3481.71826171875 113.0710678100586 19942.25 129.10235595703125 3778.44873046875 130.05003356933594 17039.283203125 133.03196716308594 36617.671875 134.9172821044922 2907.354736328125 147.07647705078125 5614.01806640625 148.06057739257812 45327.00390625 150.05845642089844 203258.671875 150.06253051757812 3764.844970703125 159.0766143798828 8873.01953125 161.0745391845703 4154.85009765625 181.90875244140625 2748.3203125 189.06976318359375 3173.350341796875 207.08010864257812 17593.197265625 208.3422393798828 2917.48291015625 239.23703002929688 2879.42236328125 240.22903442382812 2895.308349609375 268.2638854980469 8864.640625 272.080078125 2934.84619140625 296.2583923339844 22878.041015625 354.2635498046875 3261.956298828125 368.2796630859375 6041.8203125 397.30682373046875 5100.29931640625 416.90606689453125 3523.11083984375 445.31103515625 4805.2060546875 467.1224670410156 2800.0341796875 501.3841552734375 6642.01123046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB2 PEPMASS=501.37204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB2 SCANS=2619 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-000i-9202000000-c81d027cc84916a494e9 MS2_EXPLAINED_INTENSITY=0.9414 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 20757.03515625 57.0699577331543 8265.0791015625 59.06040954589844 2887.44287109375 61.01070022583008 18712.556640625 61.091453552246094 2722.65087890625 62.44565963745117 2769.64404296875 64.2757339477539 3543.714111328125 66.6948013305664 2721.5712890625 67.0543441772461 3653.35302734375 67.4959945678711 3256.9853515625 69.0699234008789 28635.5546875 71.0855712890625 10010.5322265625 74.02366638183594 3922.931396484375 77.54236602783203 2617.48828125 77.55206298828125 3071.3291015625 81.06993103027344 5336.984375 84.04446411132812 7073.67529296875 84.08077239990234 3161.09912109375 85.66170501708984 3066.58203125 86.09647369384766 769970.1875 86.0994873046875 3644.790283203125 86.09991455078125 2861.941162109375 95.08557891845703 7663.87255859375 102.0550537109375 5305.99365234375 104.05292510986328 31137.4375 105.06993865966797 3493.725830078125 105.41102600097656 2790.127197265625 108.10777282714844 3011.52001953125 115.08704376220703 3727.680419921875 117.8550796508789 2712.891845703125 119.61661529541016 2545.611328125 132.08090209960938 5973.45556640625 133.0319061279297 29048.388671875 136.71524047851562 3008.499267578125 137.90232849121094 3114.062744140625 138.73770141601562 3034.91064453125 139.1261749267578 2787.395751953125 140.45973205566406 2777.23291015625 150.0584716796875 119098.8984375 159.09176635742188 24944.6484375 160.09506225585938 13965.154296875 169.13401794433594 3826.96875 171.063720703125 3321.814453125 184.18997192382812 2827.87255859375 227.38607788085938 3632.9404296875 263.1434020996094 3894.745361328125 286.27593994140625 3021.508056640625 305.08477783203125 2744.968505859375 313.07940673828125 3026.380126953125 324.3265075683594 102073.1953125 326.27227783203125 3340.756591796875 327.20404052734375 2724.54150390625 352.3213195800781 75074.0390625 355.6310119628906 2800.976806640625 379.1311340332031 3025.043212890625 398.32470703125 14363.3466796875 408.3429870605469 3060.21630859375 426.3198547363281 4131.2978515625 455.2369384765625 2992.734130859375 501.3764953613281 4395.04345703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB3 PEPMASS=501.372025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Met (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)29-25(22(3)6-2)26(31)28-23(27(32)33)20-21-34-4/h22-23,25H,5-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=KTGPGZFMVALHKT-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB3 SCANS=3449 ADDUCT=[M+H]+ EXACTMASS=500.36478 FORMULA=C27H52N2O4S SPLASH=splash10-000i-9101000000-918cd8f39af90775f612 MS2_EXPLAINED_INTENSITY=0.9032 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04951858520508 6026.7939453125 58.065364837646484 3159.081298828125 59.320106506347656 2721.50537109375 61.010780334472656 4005.60986328125 66.08782196044922 2758.217041015625 67.9859848022461 2500.144775390625 69.06993865966797 33335.1484375 70.06523132324219 13198.158203125 70.81128692626953 2859.545166015625 72.08085632324219 3771.85693359375 74.46528625488281 3118.732421875 75.37342834472656 3065.56982421875 86.03517150878906 2903.91162109375 86.09647369384766 353484.625 87.1115493774414 2844.8125 104.05289459228516 13372.7451171875 105.06990814208984 3762.222412109375 126.37903594970703 2899.005615234375 127.3495101928711 2661.74951171875 128.60577392578125 2659.554931640625 133.0320281982422 6321.11279296875 142.03260803222656 2598.44921875 150.0584716796875 40668.703125 167.3774871826172 3225.537841796875 167.45782470703125 2527.962646484375 169.67776489257812 3440.628173828125 170.75839233398438 3143.92822265625 176.9132843017578 3207.994384765625 187.1477813720703 2943.404052734375 189.704345703125 3967.568115234375 307.28924560546875 3050.535400390625 324.326416015625 59292.16015625 326.9855651855469 2924.210693359375 352.3212585449219 32390.919921875 425.0007019042969 3280.8154296875 458.9282531738281 2928.464111328125 459.28564453125 3428.1494140625 472.3548583984375 2866.032470703125 495.4886169433594 3143.915771484375 513.0228881835938 3243.6708984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB4 PEPMASS=517.399936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB4 SCANS=3706 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00dr-7902000000-a7d860a8e363628fb7f4 MS2_EXPLAINED_INTENSITY=0.974 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06984329223633 12169.9072265625 59.821022033691406 6451.56201171875 69.06987762451172 25228.587890625 71.08553314208984 13965.3154296875 72.78050994873047 7014.77197265625 76.69258117675781 6534.9111328125 81.06985473632812 12670.2666015625 85.10111999511719 8666.3056640625 86.096435546875 1884423.25 86.09990692138672 12295.0029296875 91.05430603027344 13737.7548828125 92.60152435302734 6770.212890625 93.06991577148438 33611.5703125 93.43704223632812 6176.22119140625 94.48230743408203 6479.56982421875 95.18981170654297 7003.05322265625 103.05429077148438 124419.90625 107.5841064453125 6438.78271484375 120.08087921142578 2056715.5 120.08645629882812 11408.76171875 124.99008178710938 5683.9345703125 126.17485809326172 6117.6884765625 131.04931640625 6519.3427734375 132.10203552246094 97422.09375 133.66397094726562 5955.26953125 166.08633422851562 190595.125 215.7178497314453 5963.572265625 251.12106323242188 5960.62109375 275.80767822265625 6229.97802734375 279.17034912109375 24181.666015625 286.841796875 6794.6240234375 324.3263244628906 251854.65625 352.3211975097656 193971.5625 358.3104553222656 106228.7109375 386.3054504394531 106948.0234375 402.0583190917969 7244.87060546875 441.4046936035156 6034.451171875 452.86639404296875 6007.00048828125 461.89617919921875 6646.81494140625 539.3887329101562 6008.7890625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB5 PEPMASS=517.400051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Phe (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-28(34)33-29(25(3)5-2)30(35)32-27(31(36)37)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29H,4-16,20,23-24H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t25-,27-,29-/m0/s1 INCHIAUX=FIXCTXQZFJHWOH-RWPDHJIBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB5 SCANS=3756 ADDUCT=[M+H]+ EXACTMASS=516.39271 FORMULA=C31H52N2O4 SPLASH=splash10-00di-4901000000-baa3fa2218b6e3d05ead MS2_EXPLAINED_INTENSITY=0.9633 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.23553466796875 9552.7451171875 57.069942474365234 31037.13671875 64.9311752319336 9705.3486328125 66.403076171875 8443.7265625 67.05437469482422 10724.716796875 67.79122924804688 7641.9619140625 68.37718200683594 7895.75146484375 68.83793640136719 8383.69921875 69.06991577148438 162367.4375 70.68949127197266 7578.92041015625 71.08563232421875 21240.009765625 72.3468017578125 8514.3427734375 73.7938232421875 8466.587890625 75.29108428955078 9067.2578125 81.06989288330078 21417.123046875 81.20416259765625 9120.5302734375 85.10134887695312 10692.9345703125 86.0964584350586 1729899.25 91.05429077148438 22092.744140625 91.2779312133789 9184.8232421875 93.0699234008789 93052.4921875 95.0491714477539 9565.111328125 95.08552551269531 21212.92578125 103.05431365966797 215326.0 103.53706359863281 9054.7177734375 109.10124969482422 9608.408203125 110.40193939208984 8990.5517578125 118.06512451171875 13220.0029296875 120.07511138916016 14077.9833984375 120.07598876953125 21663.423828125 120.08084106445312 4292750.0 120.08643341064453 8831.478515625 120.08799743652344 8535.0185546875 120.1158676147461 10296.8134765625 121.08417510986328 13390.046875 121.37364196777344 7740.40380859375 124.56123352050781 10881.2958984375 132.10202026367188 169854.375 137.11521911621094 10292.15625 154.05484008789062 8892.7548828125 162.4033660888672 9926.482421875 166.0863800048828 119746.9375 194.58660888671875 8993.4697265625 199.06858825683594 8631.4091796875 220.33087158203125 8908.080078125 223.74267578125 9269.8681640625 230.4329833984375 8940.5634765625 234.80294799804688 9628.1767578125 279.1707458496094 40597.1640625 324.32623291015625 249618.734375 348.36505126953125 9355.2890625 352.3211975097656 119833.2265625 358.31048583984375 275173.84375 386.30560302734375 236954.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB6 PEPMASS=467.384519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB6 SCANS=3378 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9003000000-c8c4cc22118b41f5c563 MS2_EXPLAINED_INTENSITY=0.9445 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.026180267333984 4360.97119140625 52.09141540527344 3936.493896484375 52.755855560302734 4320.96337890625 57.0699577331543 22477.578125 57.450618743896484 4414.38330078125 58.900596618652344 4429.669921875 60.184417724609375 4470.27880859375 63.459163665771484 4011.076904296875 63.831844329833984 4478.873046875 67.05432891845703 5202.7001953125 68.04956817626953 11879.578125 69.95771789550781 4200.56396484375 70.06242370605469 5986.716796875 70.06275939941406 7805.35693359375 70.06515502929688 2159989.75 70.06800842285156 5899.55615234375 71.06856536865234 8569.13671875 71.08555603027344 10341.7021484375 75.03128051757812 4721.95361328125 78.63151550292969 3872.8291015625 81.06988525390625 4594.39306640625 81.2100601196289 4646.2802734375 86.0967025756836 4537.7900390625 111.54813385009766 4017.74560546875 113.93677520751953 4570.462890625 114.12129211425781 3772.236083984375 125.6668930053711 3766.38037109375 137.1861572265625 4395.48388671875 139.56126403808594 4686.9599609375 151.97219848632812 4245.25146484375 172.1013946533203 3649.415283203125 183.1495361328125 7446.75830078125 189.96177673339844 3980.669677734375 206.770751953125 4261.73876953125 211.14410400390625 4557.9453125 211.4064483642578 3840.113525390625 214.24688720703125 4436.3974609375 227.38568115234375 4625.19287109375 229.1549072265625 43057.2265625 233.324951171875 4190.86328125 259.6893005371094 4052.56396484375 266.1092224121094 4273.83642578125 269.57843017578125 3543.906982421875 271.6058349609375 4933.80126953125 277.75921630859375 3741.89013671875 308.29510498046875 439140.4375 308.3068542480469 8379.271484375 327.2697448730469 3998.643798828125 336.29010009765625 369738.84375 341.65576171875 4298.21533203125 380.9972229003906 4071.45947265625 393.6431579589844 4045.136474609375 467.38433837890625 15667.9814453125 489.24188232421875 4064.009033203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB7 PEPMASS=467.384433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB7 SCANS=3328 ADDUCT=[M+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-00di-9002000000-3c0e5165f76e67c23044 MS2_EXPLAINED_INTENSITY=0.9699 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.8968620300293 3246.386962890625 50.90431594848633 3149.1474609375 57.06993103027344 11314.4111328125 59.390098571777344 3251.46142578125 67.05424499511719 4624.94775390625 68.04953002929688 11280.1494140625 70.06226348876953 7972.798828125 70.06269073486328 6148.70068359375 70.06513214111328 2037253.25 70.06790924072266 3356.884765625 70.06866455078125 6510.72265625 71.08555603027344 12040.2705078125 87.56404113769531 3314.636474609375 89.05977630615234 4846.49951171875 98.34615325927734 3490.35888671875 107.60450744628906 3392.22705078125 108.44715881347656 3810.18408203125 112.45514678955078 3363.914794921875 127.22452545166016 3814.395751953125 169.6016387939453 4184.26904296875 183.1493377685547 7832.921875 185.17208862304688 4094.296142578125 200.49111938476562 3576.94189453125 202.12806701660156 4687.76416015625 229.15501403808594 37925.91015625 262.6867980957031 3995.079833984375 308.29510498046875 358240.84375 308.3070983886719 8023.33251953125 336.2900390625 291343.40625 394.4630432128906 3366.365478515625 428.5210266113281 3888.80859375 471.9789123535156 3953.445556640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB8 PEPMASS=484.410797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(30)28-25(22(3)5-2)26(31)29-21-18-19-23(29)27(32)33/h22-23,25H,4-21H2,1-3H3,(H,28,30)(H,32,33)/t22-,23-,25-/m0/s1 INCHIAUX=ZEMFGWMKADWEET-LSQMVHIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB8 SCANS=2171 ADDUCT=[M+NH3+H]+ EXACTMASS=466.37706 FORMULA=C27H50N2O4 SPLASH=splash10-003r-9602300000-57fc0921fb7a6f424735 MS2_EXPLAINED_INTENSITY=0.8405 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.823570251464844 79544.953125 55.05426025390625 104961.625 56.04949951171875 59583.62890625 57.06987380981445 54770.88671875 57.91072463989258 10561.8759765625 58.35060501098633 14898.951171875 60.74539566040039 10580.044921875 64.45677185058594 10828.4677734375 67.05425262451172 67564.3984375 69.06990051269531 42592.78515625 70.0651626586914 36698.94921875 71.0855484008789 33776.1796875 72.08079528808594 1148987.625 72.08234405517578 19160.998046875 72.0826644897461 14634.7216796875 73.62435913085938 13945.3056640625 77.8716812133789 16077.24609375 83.2575454711914 11964.3720703125 84.07733154296875 20598.474609375 84.08078002929688 3961536.5 85.06484985351562 17297.11328125 85.1012191772461 21431.521484375 87.63043212890625 11606.03515625 95.0855712890625 30764.814453125 101.10739135742188 75096.328125 109.10126495361328 19392.525390625 111.09170532226562 62065.9609375 112.07579040527344 70645.40625 118.08644104003906 18312.876953125 129.09596252441406 19150.380859375 129.1023406982422 3243061.0 130.08636474609375 312614.875 133.08604431152344 16302.22265625 134.51683044433594 11081.015625 138.12815856933594 16491.55078125 147.11288452148438 520227.84375 158.98936462402344 12138.77734375 165.4602508544922 11347.529296875 183.1492156982422 20400.83203125 187.24693298339844 12859.9658203125 187.36541748046875 12873.900390625 192.67544555664062 12018.537109375 229.15460205078125 18321.52734375 246.18153381347656 85716.90625 256.2629089355469 12517.0439453125 262.0634460449219 12732.3603515625 283.1763916015625 12555.3642578125 310.31060791015625 44374.58203125 319.58343505859375 12167.27734375 322.3106384277344 26368.818359375 338.30548095703125 23379.130859375 349.32177734375 170370.828125 360.0441589355469 12518.0 364.53125 11641.623046875 367.3320617675781 1091796.25 385.34259033203125 156088.390625 448.3892517089844 22530.095703125 466.40045166015625 80333.140625 467.38433837890625 20683.59765625 484.39044189453125 41040.15234375 484.4110412597656 1838488.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXB9 PEPMASS=457.363455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXB9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXB9 SCANS=2791 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-00di-9002000000-7518d54ed69555a3e451 MS2_EXPLAINED_INTENSITY=0.9711 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 120183.6640625 56.04952621459961 83188.890625 57.03355026245117 6545.43359375 57.057308197021484 9845.7900390625 57.06993103027344 47705.26953125 58.065181732177734 5038.1943359375 59.0491828918457 5530.109375 62.28491973876953 4126.7724609375 67.05427551269531 7654.77587890625 69.06996154785156 8462.2333984375 69.7611312866211 4206.63818359375 70.06519317626953 18961.55078125 71.08556365966797 24101.970703125 72.08080291748047 1272980.5 72.08326721191406 6585.291015625 73.08407592773438 5682.2373046875 74.06006622314453 670538.5 75.04412841796875 9627.791015625 75.487548828125 4456.55322265625 80.4677734375 4639.08447265625 81.06993103027344 17657.083984375 83.08557891845703 10822.0478515625 84.0444564819336 10058.267578125 85.10118103027344 13837.732421875 86.09644317626953 32968.171875 95.08558654785156 14161.150390625 102.0549545288086 23468.865234375 109.10131072998047 6216.35888671875 110.09664154052734 6082.27392578125 112.78524780273438 4184.22412109375 118.08639526367188 90383.609375 120.06564331054688 74236.8125 130.04995727539062 14840.552734375 140.26690673828125 4350.6083984375 173.1286163330078 11994.6572265625 174.1999053955078 4367.4716796875 175.11927795410156 6039.6591796875 201.1233673095703 24776.75390625 203.07264709472656 4668.826171875 205.68589782714844 4074.5966796875 219.1342010498047 10500.765625 225.1851806640625 4142.50537109375 227.71768188476562 4597.5966796875 229.4976806640625 5229.74658203125 242.70057678222656 4267.49072265625 278.18194580078125 4778.7529296875 286.8742370605469 4105.7451171875 294.27880859375 4922.54052734375 296.2583312988281 9514.896484375 310.3106384277344 151199.171875 310.3220520019531 6985.271484375 312.2898254394531 134021.890625 322.2745361328125 8794.4033203125 323.1419372558594 4181.193359375 324.32635498046875 5990.919921875 338.29241943359375 9462.0283203125 338.305419921875 132489.265625 340.2848205566406 143457.140625 378.8257751464844 4512.79736328125 409.7049255371094 4423.81591796875 438.9873962402344 4491.79931640625 439.353271484375 74436.8671875 457.30206298828125 15955.6806640625 457.3254089355469 5816.00439453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBA PEPMASS=457.363588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBA SCANS=2891 ADDUCT=[M+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-01p9-9201000000-1536019e13cb883a3024 MS2_EXPLAINED_INTENSITY=0.9668 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.67767333984375 2861.87060546875 52.16871643066406 3556.9619140625 55.054325103759766 9963.7841796875 56.049468994140625 4911.29248046875 57.057350158691406 3449.842529296875 57.069950103759766 27930.98828125 58.10232925415039 3105.182861328125 60.04445266723633 483156.59375 60.04571533203125 6498.74853515625 60.04591369628906 3213.25634765625 65.7575454711914 3291.0205078125 67.05423736572266 7957.642578125 69.06993865966797 61600.1171875 70.0652084350586 6398.39404296875 71.08557891845703 16415.375 72.08082580566406 46380.66015625 74.02366638183594 3511.196533203125 74.06011199951172 15540.126953125 74.44218444824219 2954.2255859375 81.06990051269531 14082.6875 83.08563232421875 5526.35302734375 84.08087921142578 4300.1865234375 86.0964584350586 879352.9375 86.09990692138672 4999.36474609375 87.0553207397461 5334.65966796875 88.0393295288086 5744.3349609375 95.08563232421875 14850.7568359375 105.6457290649414 3029.322509765625 106.0499496459961 5476.02587890625 110.09651947021484 8377.4365234375 116.08413696289062 3473.1708984375 117.91241455078125 3415.724609375 124.00685119628906 3230.09814453125 127.12283325195312 4333.86328125 128.10720825195312 6651.6884765625 132.0986328125 6531.77197265625 132.10205078125 316565.21875 132.1049041748047 3588.0107421875 148.9777374267578 3281.4306640625 149.89132690429688 3177.935791015625 155.11801147460938 10335.64453125 164.19349670410156 3315.362060546875 173.1284942626953 25879.341796875 201.12350463867188 12878.2890625 219.13404846191406 24742.990234375 259.108642578125 3060.252197265625 280.263427734375 4783.0205078125 298.2743835449219 36338.54296875 308.2590026855469 6471.85205078125 312.2900695800781 5043.28125 321.0289611816406 3291.94873046875 324.3263244628906 63608.0546875 326.26922607421875 111253.8203125 338.3056640625 4166.55029296875 340.2843933105469 6516.29736328125 352.3213806152344 49768.9453125 358.6568298339844 3264.775146484375 439.3533935546875 57400.5234375 457.32489013671875 10782.8720703125 457.3470764160156 3875.555908203125 457.36663818359375 4090.89453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBB PEPMASS=439.353149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Ser (known isomers: 5; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)27-23(20(3)5-2)24(30)26-21(19-28)25(31)32/h20-21,23,28H,4-19H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t20-,21-,23-/m0/s1 INCHIAUX=FUIVRVUOHIMUNX-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBB SCANS=2628 ADDUCT=[M-H2O+H]+ EXACTMASS=456.35632 FORMULA=C25H48N2O5 SPLASH=splash10-000i-7310900000-ea8882447f5b15979a7e MS2_EXPLAINED_INTENSITY=0.4605 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.26774597167969 2924.163330078125 54.1640510559082 3176.46923828125 55.05430603027344 8633.255859375 56.049560546875 18225.59765625 56.60667419433594 3072.10400390625 57.03351593017578 2878.638916015625 57.069984436035156 21549.5 57.726680755615234 2862.513671875 58.06520462036133 37155.0390625 62.80509948730469 3096.960693359375 63.58154296875 2628.2275390625 65.13069915771484 2944.2021484375 66.7743911743164 3076.54736328125 67.05422973632812 4272.7998046875 69.06995391845703 4427.26171875 69.55799102783203 2916.340087890625 70.065185546875 12663.48046875 71.06036376953125 3250.89208984375 71.0684814453125 2993.235107421875 71.08558654785156 8910.5732421875 72.08084106445312 35489.63671875 74.91919708251953 2916.71533203125 75.04410552978516 4794.50048828125 79.04212188720703 2602.779296875 79.66165924072266 3097.5615234375 81.0699234008789 10725.740234375 83.08545684814453 2819.716552734375 84.04447174072266 6571.8330078125 84.08080291748047 6067.87353515625 86.09656524658203 4348.1015625 89.05973815917969 4795.3125 90.03494262695312 2922.422607421875 93.06989288330078 3371.6982421875 95.08560180664062 11845.3505859375 98.06025695800781 5026.27099609375 98.09652709960938 35632.0859375 105.4494857788086 2631.91796875 109.10126495361328 2855.453125 110.0713882446289 12926.7197265625 110.09664154052734 20482.474609375 112.11211395263672 4120.96484375 113.60417938232422 2718.729736328125 121.06497955322266 3495.630126953125 124.49866485595703 2441.94580078125 127.12308502197266 11433.1337890625 131.8915252685547 3043.565185546875 138.09156799316406 6069.58251953125 142.76902770996094 2921.790771484375 143.0881805419922 2742.80419921875 144.1021270751953 13935.3486328125 153.44386291503906 3104.455810546875 155.11795043945312 11398.40625 156.0768280029297 4331.6865234375 168.0596466064453 2904.0400390625 170.68780517578125 3030.917236328125 175.11875915527344 4104.08642578125 183.70291137695312 3252.35400390625 201.12368774414062 6843.2255859375 245.4853973388672 3038.73583984375 266.2841491699219 3912.516845703125 278.0206298828125 2767.55712890625 280.2639465332031 3731.885009765625 294.2796325683594 16297.685546875 296.2590637207031 6304.81640625 371.1629333496094 3258.005126953125 393.3476257324219 12044.234375 395.6318664550781 3340.916259765625 408.43695068359375 3395.615234375 439.28594970703125 19753.341796875 439.30267333984375 6293.62060546875 439.3534240722656 334165.03125 439.3736877441406 4538.2158203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBC PEPMASS=471.37926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBC SCANS=3036 ADDUCT=[M+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0079-9102000000-04604105ca8d5028e751 MS2_EXPLAINED_INTENSITY=0.9656 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37443161010742 6974.32470703125 52.04656982421875 7029.98974609375 52.7573127746582 6916.404296875 52.785648345947266 6733.94140625 53.43645477294922 6725.06201171875 55.054378509521484 8948.88671875 56.04954147338867 185364.15625 57.033538818359375 28676.791015625 57.0699348449707 76504.0859375 58.065181732177734 26152.83203125 63.64474105834961 6831.78662109375 67.05426788330078 17567.435546875 69.06993103027344 141664.640625 71.08556365966797 59746.8984375 71.41793823242188 7015.36083984375 74.06007385253906 1621926.75 75.04405975341797 12750.255859375 79.3143310546875 7786.5810546875 81.06987762451172 24978.70703125 83.08557891845703 13525.4287109375 84.04443359375 16789.337890625 85.1012191772461 28749.48046875 85.37529754638672 7879.88037109375 86.09645080566406 2136744.25 86.09944915771484 9963.33984375 95.08553314208984 41069.53125 98.74047088623047 6930.63720703125 101.07105255126953 8452.34375 102.05500793457031 22555.216796875 104.07072448730469 6803.06591796875 109.10130310058594 8960.677734375 111.66592407226562 8022.45703125 117.82830810546875 7325.2197265625 120.06564331054688 88843.3671875 124.11210632324219 9148.580078125 130.0498809814453 17225.640625 132.10205078125 348295.96875 141.1388702392578 13099.63671875 141.3944854736328 8080.46826171875 155.64996337890625 7807.064453125 169.1337127685547 14472.2724609375 187.14407348632812 29578.140625 195.4104461669922 6674.2783203125 215.13922119140625 33688.63671875 223.8649444580078 8097.28076171875 233.14959716796875 41439.03515625 239.13294982910156 7294.0390625 258.4036560058594 8278.306640625 289.76727294921875 7005.927734375 296.2583923339844 25606.908203125 312.27801513671875 9751.4375 312.28997802734375 380300.9375 312.2984313964844 7163.796875 312.30181884765625 13768.50390625 322.2742004394531 23035.552734375 324.3263854980469 237313.03125 340.284912109375 350352.875 352.3211669921875 149651.5625 358.7251281738281 6742.04150390625 368.246337890625 7014.73291015625 407.3633728027344 10226.8720703125 435.3576965332031 14245.806640625 453.36883544921875 191996.84375 471.31756591796875 50350.328125 478.6387939453125 8819.0478515625 485.3476867675781 8805.0068359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBD PEPMASS=493.361148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBD SCANS=3052 ADDUCT=[M+Na]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0006-0000900000-4b3673dec5a12edf056b MS2_EXPLAINED_INTENSITY=0.1186 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.370269775390625 3208.839111328125 54.81806564331055 45950.9296875 55.981876373291016 2984.200927734375 57.00421142578125 2918.806396484375 64.57963562011719 2747.7353515625 65.40557861328125 3070.27197265625 69.0448226928711 4119.841796875 82.5544204711914 3039.394287109375 83.66836547851562 3006.81640625 86.09650421142578 3043.015869140625 88.3508529663086 2910.533203125 89.05967712402344 6126.19677734375 99.52318572998047 2703.05126953125 105.56156921386719 2913.135498046875 110.07139587402344 9168.580078125 117.00161743164062 3109.412109375 123.0894775390625 3401.822998046875 125.23794555664062 3329.909423828125 142.03575134277344 3028.708251953125 142.04762268066406 60412.1484375 149.56089782714844 3268.013671875 154.08396911621094 5798.6845703125 160.5609588623047 3060.49462890625 208.4890594482422 3153.793701171875 233.6624298095703 2908.024169921875 249.99053955078125 3167.340087890625 259.22552490234375 3325.691162109375 308.59222412109375 2949.476806640625 349.99072265625 3115.2734375 354.2681579589844 2628.25439453125 362.2669677734375 9601.0419921875 380.277587890625 37808.94140625 392.3135986328125 4012.69384765625 410.17047119140625 2977.9345703125 424.51904296875 3207.6533203125 431.36175537109375 3676.148193359375 434.635009765625 3633.338134765625 475.3507080078125 6990.79638671875 493.3144836425781 9368.951171875 493.3615417480469 1073971.5 494.3648681640625 13183.728515625 510.79083251953125 3036.022216796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBE PEPMASS=453.368439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBE SCANS=2878 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-0udi-6310900000-dbb8e2b3d97179c09d8a MS2_EXPLAINED_INTENSITY=0.4944 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.37440872192383 17932.947265625 51.29737091064453 2560.066650390625 54.592994689941406 2605.45263671875 55.05425262451172 7815.08203125 56.04952621459961 21775.9375 57.033485412597656 4261.4833984375 57.06992721557617 21915.412109375 58.06516647338867 64630.08984375 59.9138298034668 3504.80078125 60.89346694946289 2621.520751953125 61.9816780090332 2593.4697265625 67.05421447753906 4831.396484375 67.46469116210938 2761.522216796875 68.6435775756836 2654.2998046875 69.0699462890625 16312.099609375 69.34878540039062 3253.393310546875 69.96210479736328 3199.953369140625 70.06511688232422 4558.42138671875 71.08555603027344 10226.166015625 73.08805847167969 3208.50830078125 74.02369689941406 4335.6513671875 74.06002807617188 2918.122802734375 75.04403686523438 3923.907958984375 81.06988525390625 6840.61669921875 82.06517028808594 5472.53271484375 83.0855484008789 6434.77978515625 84.0443344116211 8283.1884765625 84.08086395263672 4405.05029296875 85.10108947753906 6136.431640625 86.09642028808594 45224.5390625 89.05973815917969 3836.74072265625 95.0855712890625 7929.13720703125 97.10135650634766 3326.896240234375 102.0550765991211 7586.724609375 105.0697021484375 5048.4677734375 109.10124969482422 3976.35546875 112.07550048828125 4746.49267578125 112.11215209960938 32740.23828125 113.1072769165039 2928.94873046875 122.09660339355469 4271.916015625 124.0757827758789 2748.8994140625 124.11219787597656 12408.689453125 126.12792205810547 5551.27880859375 138.00009155273438 3220.9091796875 141.13873291015625 15655.36328125 142.7406768798828 3544.0390625 143.63832092285156 2937.752685546875 145.68406677246094 2787.2998046875 145.7220916748047 2837.298583984375 152.10728454589844 3404.21630859375 155.07046508789062 3064.876220703125 156.0736846923828 2854.705810546875 158.1175537109375 17675.912109375 165.02149963378906 2705.75732421875 169.13356018066406 9131.474609375 180.1035614013672 2672.498291015625 204.2159423828125 2837.403564453125 215.13902282714844 7745.765625 216.1429901123047 3005.18701171875 261.28778076171875 3980.225341796875 274.1150207519531 2758.279541015625 278.28411865234375 4798.0244140625 294.2793273925781 27944.642578125 296.25872802734375 4550.587890625 334.0094909667969 2782.07763671875 407.3635559082031 24589.533203125 453.30267333984375 3763.06005859375 453.36883544921875 401187.875 454.3722839355469 3191.063720703125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBF PEPMASS=453.368715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Thr (known isomers: 5; isobaric peaks in run: 2) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C26H50N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)27-23(20(3)6-2)25(31)28-24(21(4)29)26(32)33/h20-21,23-24,29H,5-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,23-,24-/m0/s1 INCHIAUX=WFOWBVJQNNBJTE-DVKRWUGUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBF SCANS=3142 ADDUCT=[M-H2O+H]+ EXACTMASS=470.37197 FORMULA=C26H50N2O5 SPLASH=splash10-00di-9002000000-d6d26dbed771e3af7ef2 MS2_EXPLAINED_INTENSITY=0.9581 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.6705436706543 3200.029296875 54.690792083740234 3923.965087890625 57.0699577331543 17622.390625 66.74649047851562 2836.621826171875 67.05431365966797 5388.75048828125 68.04955291748047 7386.9365234375 70.04975891113281 5566.107421875 70.06513214111328 1994201.125 70.06788635253906 8234.2744140625 71.06853485107422 7362.50830078125 71.0855484008789 11508.3564453125 71.15335083007812 3690.6240234375 75.63197326660156 3095.35205078125 76.5385513305664 2842.88818359375 80.4406509399414 3060.4677734375 83.08555603027344 3478.3271484375 85.10114288330078 4893.89892578125 85.15602111816406 3310.248779296875 86.09646606445312 5526.80419921875 89.05979919433594 5085.40380859375 93.6047592163086 3328.704833984375 95.08564758300781 5954.51513671875 95.35636138916016 2998.2265625 105.34769439697266 2793.1708984375 106.76426696777344 3260.925537109375 109.24665832519531 2899.2177734375 110.82283020019531 3811.06103515625 161.0565185546875 2988.325927734375 161.5132598876953 2992.406982421875 169.1336212158203 5091.62353515625 178.19329833984375 3156.286865234375 183.13290405273438 2967.51806640625 190.03857421875 3072.31005859375 213.1562957763672 3518.9384765625 215.13929748535156 46051.05859375 220.44668579101562 3280.24560546875 287.510986328125 2865.13037109375 295.5508728027344 2978.0390625 301.4577941894531 2938.594970703125 306.04669189453125 3309.74853515625 308.29510498046875 353703.625 309.2983093261719 4421.61279296875 336.2900085449219 266360.3125 361.1770935058594 3934.9306640625 381.3547058105469 3015.996337890625 453.369140625 18210.66015625 470.0291442871094 3404.0537109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBG PEPMASS=556.411072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Trp (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)36-31(25(3)5-2)32(38)35-29(33(39)40)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t25-,29-,31-/m0/s1 INCHIAUX=CBKIYZQDCJASEH-PYISFFCESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBG SCANS=3463 ADDUCT=[M+H]+ EXACTMASS=555.40361 FORMULA=C33H53N3O4 SPLASH=splash10-0a59-0901000000-3cd9082b10bfb22eacb3 MS2_EXPLAINED_INTENSITY=0.9507 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.66189956665039 3143.698486328125 67.05423736572266 3145.10791015625 71.08556365966797 6293.130859375 71.58158111572266 2873.58642578125 72.08086395263672 4700.86181640625 74.59259033203125 3235.340087890625 76.48963165283203 3709.506591796875 85.10125732421875 3657.623046875 86.09648895263672 30077.212890625 87.0440444946289 3862.389892578125 89.05976104736328 14328.5390625 91.05425262451172 2884.78076171875 93.68802642822266 2585.939453125 96.5976333618164 2661.8916015625 99.7280044555664 3217.84814453125 101.98418426513672 2779.811279296875 105.06998443603516 16851.33984375 110.07137298583984 16709.5 112.6432876586914 2878.997802734375 115.05441284179688 15798.5205078125 116.92401885986328 2984.9921875 117.05746459960938 14673.126953125 118.06531524658203 11485.1728515625 118.0938491821289 2830.471923828125 130.0652618408203 68225.3046875 132.08094787597656 147336.578125 132.10202026367188 3312.73828125 132.65582275390625 2687.2587890625 133.0861358642578 6419.974609375 142.06524658203125 21188.8203125 143.0728759765625 4556.08251953125 144.0808868408203 10830.181640625 145.9142608642578 3120.665283203125 146.0601806640625 13045.611328125 153.81863403320312 2782.9384765625 159.091796875 389985.21875 160.0757598876953 15960.6787109375 160.09535217285156 4270.8095703125 162.7620391845703 2943.12158203125 169.07620239257812 21511.318359375 170.0601043701172 35032.734375 177.112060546875 5486.162109375 187.08670043945312 42829.58203125 188.07089233398438 21656.72265625 211.5718994140625 3458.578857421875 221.1390380859375 3353.683349609375 227.3872528076172 3543.54296875 323.0392150878906 3217.014892578125 354.3105163574219 2965.15234375 362.7115478515625 3577.170654296875 371.2286071777344 3567.879638671875 379.31103515625 6000.638671875 397.3216857910156 134250.109375 407.3071594238281 3666.855712890625 425.3166198730469 92241.171875 556.2984008789062 3785.671142578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBH PEPMASS=533.394881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBH SCANS=3021 ADDUCT=[M+H]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-000i-4901000000-66fa104c8f5869b3fb27 MS2_EXPLAINED_INTENSITY=0.9725 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069923400878906 21523.71875 65.03865051269531 5309.70458984375 69.06995391845703 20691.373046875 69.79951477050781 5541.05615234375 70.53898620605469 4926.1171875 71.08555603027344 12080.7451171875 75.67658996582031 5966.7490234375 78.55852508544922 4872.13720703125 80.77342987060547 5158.404296875 81.0698013305664 6342.31787109375 81.11750030517578 5363.26318359375 86.0964584350586 794812.125 89.05974578857422 8405.396484375 91.05427551269531 677400.625 95.04924774169922 10874.31640625 95.0855712890625 11723.3291015625 107.04930114746094 20273.470703125 109.06497955322266 15171.7666015625 110.07142639160156 13092.416015625 110.20145416259766 6360.29248046875 118.0652847290039 40233.9609375 119.04928588867188 429759.75 120.08089447021484 7925.619140625 121.06502532958984 10334.9208984375 121.6820297241211 5415.4482421875 123.04419708251953 23242.96484375 128.47113037109375 5671.84228515625 132.10203552246094 127151.6484375 132.10520935058594 5601.87353515625 136.0690460205078 11167.6220703125 136.0757598876953 2519143.25 137.0789794921875 6047.48291015625 140.24923706054688 6926.39111328125 140.73480224609375 5455.9326171875 147.04429626464844 7431.8203125 165.0547332763672 34232.5390625 177.32530212402344 5842.05517578125 182.0812530517578 90379.0078125 266.74761962890625 6005.7255859375 270.6019287109375 5308.6298828125 295.16552734375 19372.91796875 324.3262023925781 66185.0 339.7501220703125 6269.2431640625 352.32122802734375 54336.18359375 362.6787414550781 5119.25146484375 374.30560302734375 320573.40625 402.2835998535156 6483.1298828125 402.3005676269531 155021.90625 521.3489990234375 6655.78125 533.2875366210938 10426.109375 548.8094482421875 6141.28564453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBI PEPMASS=555.376892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Tyr (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBI SCANS=3024 ADDUCT=[M+Na]+ EXACTMASS=532.38762 FORMULA=C31H52N2O5 SPLASH=splash10-0a4i-2000090000-03919b62927853f9b209 MS2_EXPLAINED_INTENSITY=0.1703 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.70967102050781 2885.12060546875 59.234920501708984 2539.86572265625 61.70871353149414 21813.419921875 63.649112701416016 2873.0361328125 66.94273376464844 3061.755126953125 68.2402572631836 3158.88330078125 71.08553314208984 8249.0458984375 73.02845764160156 10619.263671875 73.06486511230469 5533.1318359375 78.51444244384766 3209.0126953125 80.9363021850586 2807.703857421875 81.20531463623047 2884.744140625 87.04408264160156 4294.197265625 89.05976867675781 26238.8046875 89.71839904785156 2885.090087890625 90.06310272216797 5276.39013671875 91.01598358154297 2663.552490234375 103.27422332763672 3036.092041015625 103.94332885742188 2765.239501953125 130.08639526367188 3530.77587890625 133.08602905273438 16903.49609375 154.08372497558594 3223.38671875 177.1124725341797 5677.81494140625 186.39776611328125 3050.593017578125 189.05628967285156 3084.209228515625 205.03372192382812 3374.01416015625 205.20420837402344 2584.953857421875 211.3969268798828 3571.392822265625 215.65945434570312 3342.377197265625 227.38743591308594 3573.218505859375 235.39199829101562 2758.153564453125 254.51646423339844 3154.19091796875 270.50250244140625 3259.91748046875 339.64996337890625 3100.5185546875 442.2926330566406 24078.296875 462.2911376953125 2953.2021484375 504.6572570800781 4028.764892578125 555.3770141601562 487832.53125 556.379150390625 3856.14306640625 583.099365234375 3422.896728515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBJ PEPMASS=469.400055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBJ SCANS=3666 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-00di-9002000000-c35eb365889bd60d028c MS2_EXPLAINED_INTENSITY=0.9554 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.05776596069336 10527.0869140625 55.05430603027344 426659.40625 57.0573616027832 32096.544921875 57.06992721557617 46485.47265625 57.635929107666016 11347.4462890625 57.94768524169922 10644.2412109375 64.8409194946289 11286.248046875 64.99343872070312 10245.060546875 67.05437469482422 11850.1083984375 68.64244842529297 10732.2451171875 69.06993103027344 61911.3359375 70.88382720947266 9058.537109375 71.08556365966797 42543.55078125 72.07723236083984 10862.0322265625 72.07780456542969 11948.5556640625 72.08079528808594 4300621.5 72.08367919921875 28923.2421875 72.09676361083984 9764.361328125 74.43965911865234 9706.662109375 76.50920104980469 8245.859375 76.8760986328125 10513.4091796875 77.89521026611328 9286.05859375 81.06990051269531 13436.8359375 83.57926177978516 8809.0087890625 85.10116577148438 22056.001953125 86.09463500976562 16443.41796875 86.09648132324219 1104011.875 89.05970001220703 21000.90625 90.62552642822266 8861.9111328125 91.8434066772461 9940.1201171875 95.08558654785156 30184.78515625 97.62386322021484 9213.1259765625 98.84888458251953 9501.529296875 101.81340026855469 9768.07421875 105.06985473632812 41301.1171875 110.07135009765625 23712.166015625 118.0862045288086 21068.884765625 121.80209350585938 11395.3037109375 129.1815185546875 9518.5810546875 132.10208129882812 217918.96875 133.0859375 16250.8896484375 133.43336486816406 10162.4736328125 147.90420532226562 10722.3955078125 185.16531372070312 14806.361328125 215.4917449951172 9346.6650390625 221.64002990722656 9591.98046875 231.17086791992188 24345.8671875 280.0745544433594 11788.998046875 299.6899108886719 11725.515625 310.3107604980469 681498.875 324.3265686035156 95400.1796875 338.292236328125 22371.3046875 338.3056640625 627221.4375 352.32122802734375 69751.609375 352.7117614746094 9592.4423828125 428.1869812011719 11071.8427734375 449.1266174316406 10868.5 453.14984130859375 9753.666015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBK PEPMASS=469.399999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBK SCANS=3616 ADDUCT=[M+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-0079-9001000000-ccad907634bdf33de52b MS2_EXPLAINED_INTENSITY=0.9755 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.99496841430664 6735.88818359375 54.322811126708984 6408.89453125 55.0543098449707 88103.3515625 55.392765045166016 6353.5458984375 56.04957962036133 6534.26123046875 57.05741500854492 21569.080078125 57.0699348449707 36185.23828125 67.0543212890625 9597.6630859375 68.70983123779297 6297.64599609375 69.06993865966797 284187.6875 71.08560180664062 24745.12890625 72.0808334350586 1221081.5 73.02841186523438 9567.5009765625 81.06987762451172 10664.9873046875 85.10122680664062 9867.51953125 86.09290313720703 10718.53125 86.0964584350586 2545859.75 86.0994644165039 8955.0263671875 86.09986114501953 6893.17919921875 87.09986114501953 10672.033203125 89.05973052978516 52737.89453125 90.82711791992188 6389.8623046875 95.08563232421875 13303.66015625 96.38194274902344 6462.5771484375 105.07012176513672 40017.3828125 110.07154083251953 9180.0458984375 115.24526977539062 5884.72998046875 115.88148498535156 6825.9306640625 117.33343505859375 5682.12109375 118.08641815185547 74423.9765625 121.06512451171875 14013.994140625 122.46697998046875 5942.7060546875 132.10203552246094 63644.3984375 133.0859832763672 29570.025390625 159.07395935058594 6409.26220703125 177.11256408691406 7435.56201171875 180.48133850097656 6230.0986328125 185.16502380371094 9354.3125 190.95716857910156 6175.607421875 223.11746215820312 6953.6640625 231.17042541503906 8143.9970703125 310.31072998046875 132137.171875 313.3084716796875 6667.212890625 324.31396484375 14578.2548828125 324.326416015625 409821.40625 338.3056640625 107926.3671875 340.7840576171875 6434.5234375 352.32135009765625 259909.765625 460.5852355957031 6501.0517578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBL PEPMASS=491.381854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBL SCANS=3671 ADDUCT=[M+Na]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-0006-0000900000-3c0f1bff38062cd0a6c6 MS2_EXPLAINED_INTENSITY=0.0887 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.5981330871582 153134.875 57.06989669799805 7458.55224609375 58.688560485839844 7233.2412109375 62.69668197631836 6197.3525390625 65.05016326904297 7499.08837890625 67.24221801757812 6470.0087890625 71.67852020263672 7091.09619140625 72.08089447021484 20041.5 73.02845764160156 7976.01220703125 78.28546905517578 6810.849609375 86.096435546875 7804.4443359375 89.05970001220703 31377.810546875 91.05426788330078 7261.0625 97.58616638183594 7121.4482421875 103.49832153320312 7123.244140625 105.06991577148438 29467.36328125 106.69383239746094 6089.85986328125 110.07138061523438 9134.24609375 111.36044311523438 7258.7041015625 115.55976867675781 6817.638671875 118.55953216552734 7427.783203125 121.06478118896484 7862.44091796875 133.08602905273438 17792.224609375 140.0682830810547 18519.12890625 150.80772399902344 6521.87548828125 152.9945526123047 6259.88720703125 154.08401489257812 100429.796875 177.11231994628906 10752.8515625 186.77618408203125 6617.28955078125 202.7504119873047 7577.57568359375 231.93936157226562 7834.81982421875 265.11370849609375 7139.4189453125 309.9845886230469 6623.708984375 324.4382019042969 7816.1845703125 360.28863525390625 8197.71875 378.2979431152344 122153.8203125 392.31378173828125 17887.998046875 440.19915771484375 7289.59716796875 442.1141662597656 7711.45654296875 466.8110046386719 6274.58251953125 482.0851745605469 6817.1865234375 487.83612060546875 7721.00048828125 491.3821716308594 4079985.5 491.4290466308594 17333.83984375 491.82989501953125 9669.71484375 492.3863830566406 52562.1171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBM PEPMASS=486.426654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Ile-Val (known isomers: 3; isobaric peaks in run: 2) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C27H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(5)7-2)26(31)29-24(21(3)4)27(32)33/h21-22,24-25H,6-20H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22-,24-,25-/m0/s1 INCHIAUX=UPPCWYLFHJFFKT-HVCNVCAESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBM SCANS=3213 ADDUCT=[M+NH3+H]+ EXACTMASS=468.39271 FORMULA=C27H52N2O4 SPLASH=splash10-000i-9215000000-ddc03481190963012534 MS2_EXPLAINED_INTENSITY=0.8812 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054325103759766 3253.191650390625 57.06996536254883 7014.421875 59.579429626464844 2475.3515625 63.34430694580078 3036.885498046875 64.94571685791016 2750.391357421875 66.48016357421875 2801.26513671875 67.03759765625 3281.91845703125 67.93255615234375 3437.232177734375 69.0699691772461 16984.140625 71.08565521240234 3430.779541015625 72.08086395263672 17343.259765625 77.99031066894531 2770.973388671875 78.21007537841797 2816.60302734375 80.61576843261719 2867.995361328125 86.09649658203125 294937.96875 93.37771606445312 2722.28369140625 95.08570098876953 5294.6044921875 107.30946350097656 3428.296630859375 123.94503021240234 2977.713623046875 132.1020965576172 77362.2890625 144.6732940673828 2910.71240234375 172.85708618164062 3467.744873046875 193.39456176757812 2745.2744140625 203.1393585205078 7101.95849609375 242.37403869628906 2778.712158203125 246.9274444580078 3394.810302734375 250.30357360839844 3550.127197265625 263.2909240722656 2851.834228515625 267.7124328613281 3111.548828125 271.9104309082031 2905.529296875 277.1114501953125 3042.981689453125 282.2795715332031 14212.28125 289.3245849609375 3229.739990234375 310.2743835449219 115419.5390625 320.6268005371094 3280.53271484375 324.3263244628906 43675.91015625 340.4798583984375 3007.616455078125 352.3214416503906 82367.109375 441.3686828613281 7402.04638671875 486.3367919921875 21632.150390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBN PEPMASS=513.437012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H56N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(33)31-24(19-15-17-22-29)27(34)32-25(28(35)36)20-16-18-23-30/h24-25H,2-23,29-30H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 INCHIAUX=PXQUMMXGPFUACB-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBN SCANS=1464 ADDUCT=[M+H]+ EXACTMASS=512.43016 FORMULA=C28H56N4O4 SPLASH=splash10-001i-9701020000-1318853ca222d8b3058b MS2_EXPLAINED_INTENSITY=0.8552 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.441322326660156 3105.828369140625 56.04948806762695 32855.39453125 57.044677734375 19912.037109375 57.04872131347656 3480.988525390625 57.06990432739258 20265.111328125 67.05419158935547 16687.443359375 69.06993103027344 19910.0625 70.06513977050781 8180.287109375 71.08554077148438 11510.1982421875 75.75871276855469 2965.389892578125 76.9939193725586 3325.577880859375 81.06987762451172 6367.1220703125 82.06505584716797 4068.564453125 83.06038665771484 71288.640625 84.04438781738281 273643.71875 84.08075714111328 1160943.875 84.08390808105469 3865.87060546875 84.08491516113281 3308.6484375 85.0284194946289 8270.5556640625 85.06476593017578 7211.38134765625 85.10120391845703 5307.80322265625 87.68061828613281 3335.014892578125 88.07569885253906 6311.8935546875 89.05972290039062 17047.990234375 91.05425262451172 4619.92626953125 93.06989288330078 5789.54248046875 95.04910278320312 3871.291015625 95.08554077148438 9536.14453125 101.07102966308594 29875.904296875 101.1073989868164 24622.015625 102.05497741699219 10149.1767578125 105.06989288330078 41926.40625 109.10123443603516 3419.5576171875 109.69947814941406 3042.282470703125 111.09176635742188 18939.45703125 112.07583618164062 16778.501953125 113.107421875 3550.168701171875 113.97979736328125 3312.170654296875 120.86064910888672 3231.002685546875 121.06488800048828 11671.044921875 124.28323364257812 3376.178955078125 129.0658721923828 7263.46240234375 129.1023406982422 708756.875 130.04995727539062 151825.9375 130.0531005859375 6749.77783203125 130.08633422851562 65602.6015625 133.0860595703125 5597.14208984375 142.63308715820312 2787.92236328125 147.07647705078125 223958.25 147.11289978027344 99505.484375 195.11280822753906 8924.408203125 205.09722900390625 3576.51513671875 225.127197265625 3287.301513671875 226.95721435546875 3252.561767578125 239.1501922607422 3988.0712890625 240.13365173339844 4247.4931640625 256.2636413574219 70286.0 257.16131591796875 8689.1826171875 258.14453125 5112.521484375 269.59197998046875 3426.738037109375 275.17156982421875 11208.1201171875 302.5274963378906 3080.295654296875 335.1209716796875 2946.479248046875 339.3008117675781 4778.697265625 349.3214111328125 18793.482421875 367.295654296875 43825.44921875 367.3320007324219 206509.296875 368.3341064453125 3710.2705078125 385.3427429199219 8240.4677734375 400.7056884765625 3501.92529296875 419.5975341796875 3142.423095703125 478.36322021484375 8292.517578125 493.5538330078125 2942.860107421875 495.3896789550781 10130.6689453125 495.4257507324219 7208.37353515625 496.3753356933594 15397.2841796875 505.6060791015625 3038.281005859375 513.401123046875 404164.59375 513.43701171875 112342.84375 514.4047241210938 12541.6103515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBO PEPMASS=516.382324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(18-16-17-21-28)26(32)30-24(27(33)34)20-22-35-2/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YZBGGZIWPUCQGH-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBO SCANS=2104 ADDUCT=[M+H]+ EXACTMASS=515.37568 FORMULA=C27H53N3O4S SPLASH=splash10-003r-9702010000-8a3465668287d3b3dc15 MS2_EXPLAINED_INTENSITY=0.879 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05432891845703 3347.14013671875 56.04951858520508 24537.302734375 57.0699348449707 12934.474609375 57.37606430053711 8712.0947265625 59.45399475097656 2894.363037109375 59.765777587890625 3044.61865234375 61.01069259643555 9879.341796875 67.0542984008789 6192.197265625 69.03353118896484 3100.919189453125 69.06997680664062 8656.4931640625 69.8135986328125 2602.160888671875 70.06519317626953 21485.705078125 71.08556365966797 8494.6875 81.06986236572266 5381.3818359375 84.04442596435547 10770.2490234375 84.080810546875 808788.4375 84.08425903320312 5300.31396484375 85.3890151977539 2792.9541015625 87.02621459960938 4145.04541015625 89.7360610961914 4089.610107421875 94.06514739990234 3735.695556640625 94.51589965820312 3178.351318359375 94.91575622558594 3766.20947265625 95.08556365966797 3968.787841796875 101.10741424560547 15150.4921875 102.05506896972656 8696.8984375 104.0529556274414 13012.8349609375 111.09176635742188 10889.7119140625 112.07561492919922 7812.74658203125 112.087158203125 3677.3291015625 129.10240173339844 645093.25 130.08636474609375 5965.8212890625 133.0316925048828 7445.21142578125 146.01971435546875 2792.069580078125 147.11277770996094 4772.4755859375 148.06057739257812 3325.1005859375 150.05850219726562 28480.396484375 155.83261108398438 2711.184326171875 167.11793518066406 3124.285888671875 193.1790313720703 3075.873291015625 210.56939697265625 2869.873291015625 227.75189208984375 2801.797607421875 234.74551391601562 2710.289306640625 236.08505249023438 3144.458984375 256.9272155761719 2908.59619140625 260.14239501953125 3374.43994140625 261.12689208984375 3534.068115234375 265.16351318359375 3829.386474609375 278.1534729003906 8205.455078125 289.8132019042969 2831.8779296875 300.4939270019531 3253.100830078125 310.2746276855469 4625.29833984375 311.27764892578125 4177.4873046875 322.3107604980469 6414.6083984375 325.7131042480469 3624.71923828125 339.5846862792969 3071.71484375 343.1046142578125 2813.183349609375 349.3214111328125 31561.921875 349.44036865234375 2825.662841796875 367.33221435546875 206649.640625 385.3423156738281 13219.447265625 399.9500732421875 3226.761962890625 422.3735656738281 5105.28759765625 443.4724426269531 3031.66455078125 488.6282043457031 3255.30810546875 498.371337890625 12384.025390625 499.3558044433594 7354.65966796875 516.293212890625 4838.9111328125 516.3577270507812 29350.109375 516.3826293945312 157360.375 517.3864135742188 3709.597900390625 537.654541015625 3246.385009765625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBP PEPMASS=532.410767 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Phe (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(35)33-27(22-18-19-24-32)30(36)34-28(31(37)38)25-26-20-15-14-16-21-26/h14-16,20-21,27-28H,2-13,17-19,22-25,32H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=XJQBSVCGPMYOKP-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBP SCANS=2357 ADDUCT=[M+H]+ EXACTMASS=531.40361 FORMULA=C31H53N3O4 SPLASH=splash10-003r-6901020000-52b2b7d4640bca25bb28 MS2_EXPLAINED_INTENSITY=0.8578 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.06991195678711 29209.1328125 59.15693283081055 67028.25 67.05426788330078 66192.7421875 68.24957275390625 11406.3095703125 69.06990051269531 34406.74609375 69.32643127441406 12327.7265625 71.08556365966797 26043.142578125 73.0 9768.197265625 76.06395721435547 11351.0673828125 81.06990814208984 20616.544921875 82.06524658203125 12241.708984375 83.06035614013672 13166.6767578125 84.0738754272461 9332.0419921875 84.07738494873047 13007.1279296875 84.07793426513672 19122.16796875 84.08078002929688 3742803.0 84.08409881591797 8364.7451171875 85.06480407714844 11647.3154296875 85.08416748046875 12546.4638671875 87.575439453125 11311.509765625 91.05420684814453 29950.63671875 93.06986999511719 28715.619140625 94.84475708007812 10107.1474609375 95.04920959472656 18056.451171875 95.08563995361328 21498.876953125 95.43440246582031 10997.3154296875 100.17547607421875 9556.5029296875 101.10745239257812 74230.6640625 103.05432891845703 89950.671875 105.20471954345703 9249.56640625 109.10136413574219 13266.5751953125 110.07135772705078 30886.564453125 111.09181213378906 48556.1328125 112.07575988769531 47704.64453125 120.0809097290039 1805110.125 121.08427429199219 24270.609375 122.60420989990234 10170.0498046875 124.81446075439453 10354.28515625 129.09616088867188 13881.6357421875 129.10235595703125 2926532.0 130.08639526367188 288441.6875 135.72689819335938 13569.4912109375 140.73193359375 10580.6787109375 147.11289978027344 477993.34375 152.0224151611328 10983.3359375 159.3663330078125 9866.3349609375 166.08639526367188 21065.6328125 186.12789916992188 13246.4892578125 231.14984130859375 14198.4345703125 242.91285705566406 10308.146484375 243.18954467773438 11565.267578125 256.20758056640625 11565.8408203125 256.263916015625 14296.5029296875 259.144287109375 13796.04296875 260.14605712890625 10479.6689453125 276.1708068847656 10985.5693359375 294.18145751953125 81075.09375 322.3106994628906 11264.4697265625 328.978759765625 9327.1865234375 336.2115783691406 9658.328125 349.3215637207031 152179.890625 354.71044921875 10661.95703125 358.3110656738281 32489.404296875 367.3197326660156 12402.791015625 367.33203125 932297.3125 368.33587646484375 17986.46484375 385.3426818847656 70058.78125 386.305419921875 34751.60546875 412.4536437988281 11791.0390625 486.40655517578125 11182.267578125 514.4013061523438 58568.55859375 515.3845825195312 15836.5107421875 532.4110717773438 1474581.875 533.4144287109375 40753.3203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBQ PEPMASS=482.394928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25(31)29-23(18-15-16-21-28)26(32)30-22-17-19-24(30)27(33)34/h23-24H,2-22,28H2,1H3,(H,29,31)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=RVXAAAYIHBSVQL-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBQ SCANS=1954 ADDUCT=[M+H]+ EXACTMASS=481.38796 FORMULA=C27H51N3O4 SPLASH=splash10-00e9-9101400000-9564f4844cc1654bd0c6 MS2_EXPLAINED_INTENSITY=0.681 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.708839416503906 3403.9033203125 53.59961700439453 34867.0234375 54.70647048950195 3561.896240234375 56.37227249145508 3225.03662109375 57.069923400878906 103581.8359375 57.64863586425781 3436.489501953125 57.96898651123047 3303.9013671875 59.04914855957031 6193.880859375 61.38369369506836 3531.162841796875 66.46875762939453 3893.047119140625 68.04952239990234 5059.39404296875 69.06993103027344 11446.9091796875 70.02877044677734 3687.794677734375 70.05026245117188 3598.6162109375 70.0623550415039 4934.47021484375 70.06285858154297 4223.32373046875 70.06514739990234 1224861.75 70.06753540039062 5446.36767578125 70.06792449951172 4645.0166015625 71.08557891845703 85640.1875 71.66619873046875 3256.04638671875 80.11722564697266 3484.479248046875 81.06991577148438 5271.9716796875 82.0650863647461 4347.41650390625 83.0855484008789 7590.5205078125 84.08081817626953 129414.4609375 85.10118103027344 46898.71484375 87.77345275878906 3827.87939453125 89.05974578857422 88382.4453125 90.453857421875 3313.999267578125 93.64998626708984 3697.506103515625 95.0855484008789 4141.0732421875 98.09637451171875 4831.4384765625 98.415283203125 3276.345703125 101.10740661621094 7861.1884765625 110.07140350341797 31515.919921875 111.07469940185547 7553.740234375 111.11705017089844 4782.978515625 126.93431854248047 3151.866943359375 129.1024169921875 23337.283203125 130.08633422851562 24859.8203125 133.08607482910156 61562.921875 147.1129913330078 14777.5244140625 156.0769805908203 7059.60302734375 177.11227416992188 29694.66796875 219.38143920898438 3429.360595703125 226.1554718017578 6486.16943359375 230.9761505126953 3310.3642578125 244.16571044921875 18389.5859375 283.17547607421875 52955.3671875 301.0440368652344 3723.8154296875 306.29229736328125 3759.352783203125 308.2837829589844 3999.70166015625 308.2950439453125 99689.4609375 318.9393005371094 4033.555908203125 336.2901306152344 69240.265625 350.7165222167969 3883.53466796875 355.6474914550781 3429.66748046875 362.4486083984375 3544.03759765625 378.2272033691406 3153.2158203125 380.6111755371094 3266.102294921875 380.99237060546875 3333.820068359375 407.4530334472656 3531.774658203125 464.3852233886719 4215.4033203125 465.3789978027344 80297.59375 475.8937683105469 3820.46630859375 482.348388671875 7141.013671875 482.3954162597656 773090.5625 482.4413757324219 6095.05859375 483.3982238769531 6880.4873046875 486.77886962890625 4173.513671875 491.9763488769531 4418.02783203125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBR PEPMASS=472.37442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Ser (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C25H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(30)27-21(17-15-16-19-26)24(31)28-22(20-29)25(32)33/h21-22,29H,2-20,26H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=DIBAVINHFKJQDG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBR SCANS=1631 ADDUCT=[M+H]+ EXACTMASS=471.36722 FORMULA=C25H49N3O5 SPLASH=splash10-003r-9601300000-014edb272f68ecf7cb15 MS2_EXPLAINED_INTENSITY=0.8344 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.704952239990234 3183.59716796875 52.48618698120117 19620.4765625 55.05427169799805 8059.5302734375 56.04951095581055 23954.67578125 57.06995391845703 30140.7421875 59.34904861450195 3282.8115234375 60.0444450378418 100091.0078125 64.49518585205078 3482.529296875 67.05430603027344 22738.3671875 69.06997680664062 15047.3095703125 70.06517028808594 26617.80078125 71.068603515625 4115.173828125 71.0855712890625 23822.677734375 79.44180297851562 2892.8466796875 81.06990051269531 10215.0654296875 82.06517791748047 3691.689453125 84.07771301269531 3964.6064453125 84.08079528808594 1230066.875 84.08422088623047 3632.890380859375 85.06484985351562 8215.201171875 85.08419799804688 7103.85986328125 85.1012191772461 7561.42724609375 95.08557891845703 12698.283203125 98.0962905883789 3614.218994140625 101.10738372802734 23750.1015625 102.0914306640625 4485.265625 111.09187316894531 12487.025390625 112.07569122314453 16999.408203125 112.08677673339844 7806.345703125 113.27960205078125 2977.43408203125 114.16671752929688 3911.648193359375 120.17469787597656 3515.595947265625 123.38795471191406 3149.370361328125 126.3704605102539 3106.97509765625 129.1023712158203 834022.0625 129.10882568359375 3547.207275390625 130.0835723876953 6061.33984375 130.08644104003906 83409.2265625 147.1129150390625 91510.625 171.11277770996094 3737.2509765625 194.99876403808594 3050.00146484375 198.12423706054688 4250.9140625 199.10801696777344 8599.5791015625 216.13433837890625 12092.048828125 225.71128845214844 3162.353515625 227.388671875 3353.08447265625 234.14503479003906 25090.931640625 237.4654083251953 2956.344482421875 245.66001892089844 2810.82373046875 261.33734130859375 3183.073974609375 284.77398681640625 2869.511474609375 321.2792663574219 3111.563720703125 322.31005859375 4930.26708984375 326.26873779296875 6235.85302734375 348.4812927246094 2935.51708984375 349.32183837890625 40080.97265625 367.3321838378906 233035.828125 385.3426818847656 12697.6259765625 436.3540954589844 11101.30859375 446.60015869140625 3053.112548828125 448.9510803222656 3607.127197265625 454.3642578125 63241.05859375 472.35150146484375 7417.0703125 472.3747863769531 477004.1875 473.3769226074219 4401.38427734375 492.77569580078125 3833.467041015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBS PEPMASS=486.390055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(31)28-22(18-16-17-20-27)25(32)29-24(21(2)30)26(33)34/h21-22,24,30H,3-20,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m1/s1 INCHIAUX=FGSPQNZCLMWQAS-GPXNEJASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBS SCANS=1761 ADDUCT=[M+H]+ EXACTMASS=485.38287 FORMULA=C26H51N3O5 SPLASH=splash10-003r-9602200000-67aa8aa5145e13cea1e9 MS2_EXPLAINED_INTENSITY=0.8871 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.04231262207031 11448.38671875 54.04350280761719 28623.251953125 55.05427551269531 18101.9296875 55.54079818725586 4703.255859375 56.04952621459961 78011.34375 57.069942474365234 48421.58984375 67.0543212890625 37914.96484375 69.0699462890625 24861.615234375 70.02886199951172 7116.37548828125 70.06513977050781 13368.771484375 71.0855484008789 28774.25 74.0237808227539 9443.8740234375 74.06009674072266 162674.734375 76.79016876220703 4891.6884765625 81.06993103027344 15642.138671875 83.0855484008789 8016.09130859375 83.88011169433594 5486.765625 84.0444107055664 14123.498046875 84.07735443115234 7295.0166015625 84.07768249511719 6858.23681640625 84.08079528808594 2165942.75 84.0838851928711 7616.90380859375 84.08484649658203 4655.23779296875 85.06483459472656 15816.3916015625 85.08415985107422 7272.462890625 85.10116577148438 10626.0849609375 86.09654998779297 5160.9248046875 87.0553207397461 17819.158203125 88.03936004638672 29309.779296875 95.08562469482422 27594.390625 101.1074447631836 52014.50390625 102.41163635253906 5939.724609375 104.78495788574219 5021.56884765625 111.05924987792969 5551.4560546875 111.091796875 29141.71875 112.0757827758789 32864.48046875 120.06547546386719 14783.40234375 129.10238647460938 1759323.875 130.05010986328125 11031.1123046875 130.08641052246094 85396.2734375 130.10586547851562 5649.10107421875 130.77194213867188 6117.87109375 133.0608673095703 28909.283203125 145.30686950683594 5489.8720703125 147.11294555664062 118539.4375 153.4026336669922 5439.78857421875 167.1175994873047 6501.64697265625 213.12364196777344 5103.7578125 219.814453125 5008.41650390625 230.1499786376953 6819.44775390625 248.1605682373047 17198.080078125 256.2637939453125 6513.97314453125 322.3113098144531 7318.8203125 340.2850646972656 22889.767578125 349.3215026855469 82298.3125 367.3321838378906 574065.4375 385.3426208496094 28156.765625 406.3433532714844 6285.41259765625 450.3687438964844 11756.421875 468.3797912597656 250911.5 469.36328125 6761.85888671875 486.39056396484375 607888.1875 487.39288330078125 10002.6279296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBT PEPMASS=571.421631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Lys-Trp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)36-29(21-17-18-23-34)32(39)37-30(33(40)41)24-26-25-35-28-20-16-15-19-27(26)28/h15-16,19-20,25,29-30,35H,2-14,17-18,21-24,34H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FVHLXYNRWSTXJK-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBT SCANS=2129 ADDUCT=[M+H]+ EXACTMASS=570.41451 FORMULA=C33H54N4O4 SPLASH=splash10-001i-5901020000-b96454a1fe1174811b52 MS2_EXPLAINED_INTENSITY=0.8094 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 63.49153518676758 10027.88671875 67.05432891845703 7564.25439453125 67.65168762207031 2778.95849609375 69.06998443603516 7259.11572265625 70.065185546875 2868.550048828125 70.15119934082031 2969.0615234375 71.08561706542969 13933.4833984375 81.06988525390625 5836.9267578125 83.62377166748047 3191.53662109375 84.08084869384766 457495.71875 85.08409881591797 3688.7939453125 85.10118865966797 5830.64794921875 86.1046371459961 3706.07861328125 87.04420471191406 3817.9765625 89.05979919433594 31817.23046875 89.99874114990234 2800.252685546875 90.06317901611328 4832.24853515625 91.0542984008789 3832.898681640625 95.08564758300781 4386.8037109375 98.00802612304688 3067.1201171875 101.10746002197266 8420.9677734375 111.0916519165039 4630.17724609375 112.07597351074219 3734.099365234375 115.05448150634766 9360.1318359375 117.05754852294922 6437.2255859375 118.06523895263672 9508.908203125 119.88477325439453 2896.412841796875 122.63838958740234 3357.75830078125 122.9238510131836 3051.9853515625 123.60639190673828 3507.7529296875 129.1024627685547 251497.09375 129.105712890625 3973.496826171875 130.06532287597656 41793.15625 130.08648681640625 41533.2265625 132.0810089111328 81929.5859375 133.08607482910156 22880.970703125 142.06529235839844 8925.470703125 142.91270446777344 3384.488525390625 144.08096313476562 5391.591796875 146.06027221679688 24188.05859375 147.11297607421875 80735.8203125 158.0839080810547 4846.92041015625 159.09185791015625 218572.796875 160.07583618164062 13076.087890625 169.07627868652344 7875.521484375 170.06031799316406 23705.40234375 177.11221313476562 10357.1708984375 178.11563110351562 4129.13427734375 183.05105590820312 3542.0830078125 183.09185791015625 3322.537353515625 187.08670043945312 9520.5732421875 188.07090759277344 27612.544921875 205.0973663330078 9935.431640625 283.1750793457031 3716.736572265625 303.8741455078125 3344.115234375 309.9778137207031 3066.630615234375 322.3106994628906 3562.7958984375 333.19207763671875 3977.363037109375 339.8964538574219 3688.31640625 349.3221435546875 10501.009765625 367.3323059082031 91952.4296875 370.09808349609375 3183.2802734375 371.2269592285156 4867.40771484375 385.34283447265625 5394.640625 397.3216247558594 25038.822265625 402.775146484375 3582.587890625 425.3163757324219 18085.916015625 429.2001647949219 3308.485107421875 435.5074768066406 3697.527099609375 444.924072265625 3260.85546875 465.28570556640625 2847.386962890625 470.6556701660156 3249.83349609375 511.34698486328125 3235.7646484375 534.6123657226562 3772.720703125 553.4107055664062 3617.619873046875 554.43408203125 12032.1943359375 571.3370361328125 38581.75 571.4222412109375 224853.265625 571.4642333984375 5515.0185546875 572.3414916992188 3306.894775390625 572.4248046875 8157.6015625 584.844482421875 2922.588134765625 586.0209350585938 3573.14892578125 601.2100830078125 3162.0791015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBU PEPMASS=485.340524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)27-22(19-21-33-2)25(30)28-20-16-17-23(28)26(31)32/h22-23H,3-21H2,1-2H3,(H,27,29)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=QTEQEYOEUXXJCC-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBU SCANS=2323 ADDUCT=[M+H]+ EXACTMASS=484.33348 FORMULA=C26H48N2O4S SPLASH=splash10-00di-9002000000-f682c64518df27cd965f MS2_EXPLAINED_INTENSITY=0.9319 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054290771484375 2865.957275390625 56.049564361572266 3005.78955078125 57.0699462890625 8484.3720703125 59.89900207519531 2730.678955078125 59.94993591308594 3183.226806640625 61.01068878173828 5115.90234375 61.82597351074219 2745.143798828125 67.05431365966797 4903.8193359375 68.04957580566406 7052.64404296875 70.060791015625 3401.4560546875 70.06233215332031 3800.439697265625 70.06269073486328 3600.63623046875 70.06513214111328 1530122.75 70.06754302978516 4382.8232421875 70.06793212890625 4656.04736328125 70.06863403320312 3493.458251953125 70.41261291503906 3289.886474609375 71.06855010986328 22709.501953125 71.0855941772461 5073.712890625 72.08079528808594 8394.546875 84.08081817626953 58989.11328125 85.08413696289062 12753.947265625 85.1010971069336 4907.35205078125 89.05974578857422 4802.470703125 89.4964599609375 3284.689208984375 95.08564758300781 4163.91943359375 95.35928344726562 2860.89697265625 97.5047607421875 2917.1982421875 99.21805572509766 3135.248291015625 105.06977081298828 5138.97802734375 113.73844146728516 2803.22705078125 117.99454498291016 3142.329833984375 121.06491088867188 3188.9111328125 125.84033203125 2725.1591796875 128.7196044921875 2816.16259765625 129.10244750976562 27803.666015625 130.08644104003906 3414.997802734375 130.1058349609375 4937.66552734375 133.0860137939453 4527.802734375 134.08944702148438 2766.942626953125 151.16619873046875 2915.271728515625 151.6682891845703 3307.043701171875 153.102294921875 4203.17724609375 190.6790313720703 3227.30859375 204.7012481689453 2987.27392578125 221.13949584960938 3421.061279296875 230.23851013183594 2610.002197265625 241.08607482910156 3112.5185546875 247.11143493652344 35173.19921875 268.7794189453125 2807.96728515625 284.5322570800781 2875.138671875 289.2874755859375 3583.499267578125 308.2950744628906 261301.375 308.3069763183594 2806.74169921875 309.2981872558594 3290.993408203125 310.30157470703125 4960.9404296875 336.28997802734375 186527.953125 337.2936706542969 3544.18896484375 352.5490417480469 3379.126953125 368.3355407714844 9825.75 383.9876708984375 3091.43017578125 472.520263671875 2971.318603515625 485.3406982421875 7355.56884765625 485.391845703125 3331.10498046875 485.4139099121094 13162.03125 488.48736572265625 3519.38671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBV PEPMASS=485.340668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Met-Pro (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)27-22(19-21-33-2)25(30)28-20-16-17-23(28)26(31)32/h22-23H,3-21H2,1-2H3,(H,27,29)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=QTEQEYOEUXXJCC-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBV SCANS=2904 ADDUCT=[M+H]+ EXACTMASS=484.33348 FORMULA=C26H48N2O4S SPLASH=splash10-00dr-9101000000-d865e179a162c22ee474 MS2_EXPLAINED_INTENSITY=0.9594 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.069969177246094 8060.2978515625 59.06045150756836 4361.89013671875 65.36305236816406 2714.376220703125 66.85050201416016 2999.728759765625 69.0699234008789 10938.771484375 69.64701080322266 2710.66552734375 70.0287857055664 8377.806640625 70.06275177001953 3150.990966796875 70.06299591064453 4326.16162109375 70.06517791748047 519608.46875 71.0855484008789 5034.76611328125 72.08075714111328 5275.443359375 78.39376068115234 3088.214111328125 81.06968688964844 4043.276123046875 84.04442596435547 3717.376953125 86.09648132324219 127793.0234375 88.03937530517578 125991.5703125 95.08541870117188 4412.0244140625 103.17467498779297 2886.42724609375 110.02363586425781 5336.01171875 128.9927978515625 2723.934326171875 129.94729614257812 2875.72900390625 132.10208129882812 74972.578125 133.1396942138672 3074.299560546875 141.01280212402344 2686.25732421875 141.1023406982422 2930.667724609375 142.04847717285156 3286.47216796875 148.25083923339844 3307.7705078125 179.2461700439453 3146.013916015625 198.75535583496094 2840.9306640625 201.12380981445312 4446.0263671875 209.38323974609375 3417.3037109375 213.18922424316406 3196.599853515625 241.413330078125 2837.060546875 247.11114501953125 9665.4404296875 279.2070007324219 2774.69970703125 308.28375244140625 4423.1552734375 308.29510498046875 78758.046875 326.26953125 4744.822265625 336.29010009765625 55801.3046875 354.2640380859375 18364.1796875 428.10980224609375 2984.7353515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBW PEPMASS=551.384277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Phe-Phe (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37)35-30(26-28-21-16-14-17-22-28)33(38)36-31(34(39)40)27-29-23-18-15-19-24-29/h14-19,21-24,30-31H,2-13,20,25-27H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t30-,31-/m0/s1 INCHIAUX=WZUVBLBSKKUZKD-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBW SCANS=3603 ADDUCT=[M+H]+ EXACTMASS=550.37706 FORMULA=C34H50N2O4 SPLASH=splash10-00di-0900000000-ebb9a80e848066f38751 MS2_EXPLAINED_INTENSITY=0.907 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.060447692871094 3860.467041015625 59.856285095214844 2874.6708984375 61.142398834228516 2631.71142578125 61.7217903137207 2785.127197265625 64.00479125976562 2791.23388671875 66.41026306152344 2842.9833984375 70.41714477539062 2790.22509765625 74.21730041503906 2581.7734375 74.87359619140625 3115.47998046875 79.05418395996094 6040.8623046875 80.23621368408203 2662.538818359375 80.4498062133789 3054.619384765625 82.6849136352539 3225.520751953125 83.06036376953125 4528.92919921875 83.55868530273438 2903.516845703125 87.04411315917969 4083.452392578125 88.3321762084961 2949.10107421875 89.05979919433594 9568.330078125 91.0543212890625 4895.02587890625 93.07000732421875 20132.828125 93.80549621582031 3224.491943359375 95.0491714477539 6888.6474609375 100.76278686523438 3319.8583984375 101.94256591796875 3278.74658203125 103.05431365966797 62059.23828125 105.06995391845703 93322.453125 106.07341766357422 4402.07177734375 108.8621597290039 2812.321044921875 110.07144927978516 28704.4921875 120.07524871826172 4503.96484375 120.0809326171875 931598.4375 125.83991241455078 2948.0947265625 133.08607482910156 10537.0302734375 139.79010009765625 3107.34521484375 141.81304931640625 3776.210693359375 148.83929443359375 2672.958740234375 160.75274658203125 2929.0185546875 166.08642578125 57360.7421875 203.27679443359375 2835.252197265625 315.64215087890625 3025.55029296875 322.3428649902344 3158.519775390625 358.3106384277344 55228.68359375 386.305908203125 35384.109375 404.3631591796875 3733.7548828125 425.9200744628906 2949.890380859375 493.81072998046875 2992.40185546875 527.5007934570312 3172.920166015625 551.3570556640625 5726.26318359375 551.4149169921875 5864.1552734375 551.6248168945312 2911.970703125 566.3578491210938 3561.571044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBX PEPMASS=501.368856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(33)31-26(24-25-19-15-14-16-20-25)29(34)32-23-18-21-27(32)30(35)36/h14-16,19-20,26-27H,2-13,17-18,21-24H2,1H3,(H,31,33)(H,35,36)/t26-,27-/m0/s1 INCHIAUX=LXQBRKOVPHEMPU-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBX SCANS=3253 ADDUCT=[M+H]+ EXACTMASS=500.36141 FORMULA=C30H48N2O4 SPLASH=splash10-00di-9002000000-49d65022d73b51984431 MS2_EXPLAINED_INTENSITY=0.9444 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.29730224609375 2740.64306640625 57.0699462890625 11351.44140625 64.88365173339844 3157.774658203125 66.2096176147461 2919.952392578125 67.38230895996094 3196.983154296875 68.04950714111328 4736.2421875 69.06993103027344 5676.884765625 69.9164810180664 2732.081298828125 70.0624008178711 4457.49609375 70.06275177001953 4869.8349609375 70.06515502929688 1524838.375 70.06805419921875 3119.457275390625 70.06832122802734 4194.1904296875 70.57654571533203 2991.779296875 71.06849670410156 3787.7734375 71.08551025390625 4857.08349609375 71.71156311035156 2945.625 73.11793518066406 3220.95263671875 75.8390121459961 3453.543212890625 80.32661437988281 3097.8857421875 86.09650421142578 3500.873779296875 87.4625473022461 2813.42333984375 88.82913208007812 2768.964599609375 90.41851043701172 3352.7900390625 93.58308410644531 3037.944580078125 94.5596923828125 3253.748046875 95.0855941772461 6717.22216796875 97.7725601196289 2790.55908203125 100.86260986328125 2913.3896484375 105.07011413574219 7038.9619140625 110.34456634521484 3012.453125 110.81364440917969 3413.79150390625 114.6249771118164 3149.38916015625 119.78014373779297 3025.263916015625 123.77098846435547 3429.796630859375 199.2323760986328 2947.07763671875 206.63771057128906 3034.647216796875 217.1336212158203 3109.847900390625 217.99627685546875 3121.086669921875 241.277099609375 2868.981689453125 263.1392517089844 23270.69921875 271.5356140136719 3446.52197265625 308.295166015625 260010.203125 317.31854248046875 3245.801513671875 336.2707214355469 3973.110595703125 336.27685546875 4318.28125 336.29010009765625 186093.765625 336.3034362792969 3613.5517578125 354.85003662109375 3354.988525390625 364.7566223144531 3105.580078125 438.808837890625 3221.188232421875 501.3546447753906 11056.37109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBY PEPMASS=505.363696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(33)30-25(22-24-19-16-15-17-20-24)28(34)31-27(23(2)32)29(35)36/h15-17,19-20,23,25,27,32H,3-14,18,21-22H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t23-,25+,27+/m1/s1 INCHIAUX=NNGLAZBVJMSIPH-NIYJGHKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBY SCANS=2932 ADDUCT=[M+H]+ EXACTMASS=504.35632 FORMULA=C29H48N2O5 SPLASH=splash10-00di-2901000000-ca3c07fd339985908006 MS2_EXPLAINED_INTENSITY=0.9451 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.112754821777344 3159.4365234375 54.150428771972656 3110.487060546875 56.04951477050781 25333.015625 57.06993103027344 9713.427734375 58.065162658691406 3495.577392578125 62.61308288574219 3128.402099609375 67.0543212890625 8305.37109375 71.0857162475586 6499.064453125 71.34569549560547 3497.291748046875 74.06008911132812 146278.1875 75.85902404785156 3322.20654296875 76.05445861816406 2729.712890625 81.06998443603516 5631.9189453125 84.04444122314453 5651.81103515625 85.10122680664062 3350.463134765625 88.92218780517578 2937.021728515625 89.05976104736328 8646.6826171875 91.05435180664062 8222.001953125 93.06995391845703 16947.830078125 95.04923248291016 3387.218505859375 95.0855484008789 6562.49072265625 102.05500030517578 11884.2236328125 103.0543441772461 54064.87109375 113.05670928955078 2756.4853515625 120.06566619873047 43355.65625 120.07530212402344 5123.2080078125 120.08091735839844 901007.125 121.0648193359375 4977.2578125 121.08416748046875 3758.953125 130.0499725341797 13593.2275390625 160.57070922851562 3237.242431640625 166.08641052246094 44345.96875 188.72203063964844 3349.215087890625 206.33558654785156 2825.799072265625 208.86122131347656 3003.157470703125 233.78741455078125 2814.221923828125 239.8561248779297 3135.820556640625 246.20538330078125 2980.06689453125 249.12344360351562 28648.650390625 249.28094482421875 2964.52880859375 266.2671813964844 3095.717041015625 267.13446044921875 5991.80517578125 280.6037902832031 3025.8701171875 287.55706787109375 3224.934326171875 295.148681640625 2930.78125 312.2899475097656 22880.56640625 340.2849426269531 23887.892578125 358.310791015625 46034.39453125 368.2549133300781 2701.931396484375 386.3058166503906 30715.751953125 418.34979248046875 2794.156494140625 431.4720458984375 3266.992919921875 441.2234802246094 3308.5419921875 487.35357666015625 81667.4296875 505.3009033203125 21134.265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXBZ PEPMASS=567.379333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXBZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXBZ SCANS=2829 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-000i-1900000000-231af14a7ea0368f2ad4 MS2_EXPLAINED_INTENSITY=0.9586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 68.51728820800781 3291.260009765625 71.08556365966797 3083.01904296875 81.0699234008789 4194.49658203125 85.10132598876953 4572.53271484375 87.31658935546875 2956.3623046875 89.05974578857422 5925.41162109375 91.05427551269531 187587.640625 92.0577392578125 4072.177001953125 103.05433654785156 8422.775390625 105.06993865966797 12892.677734375 106.57743835449219 2826.57958984375 107.04930877685547 7096.39501953125 110.06036376953125 3301.88427734375 114.02848052978516 2786.27587890625 118.06519317626953 5801.79443359375 119.04928588867188 96955.484375 120.08094024658203 98107.203125 129.01280212402344 3278.739990234375 135.44715881347656 3152.260009765625 136.0758056640625 652943.625 139.64718627929688 3649.7314453125 146.43035888671875 2944.551025390625 156.12249755859375 3077.37744140625 166.0863494873047 62447.3046875 170.0148162841797 2809.373779296875 236.8137969970703 3547.44384765625 246.14044189453125 2897.848388671875 248.396240234375 3194.33837890625 264.955810546875 2760.301513671875 322.4906005859375 2978.9677734375 329.27984619140625 3291.7451171875 374.30572509765625 70033.9453125 379.80218505859375 2990.16796875 381.6829833984375 3229.49072265625 402.3006286621094 33726.0078125 409.4339599609375 3019.881103515625 447.3628845214844 3045.9892578125 567.34814453125 5238.806640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC0 PEPMASS=567.379148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Tyr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)35-30(25-27-18-15-14-16-19-27)33(39)36-31(34(40)41)26-28-21-23-29(37)24-22-28/h14-16,18-19,21-24,30-31,37H,2-13,17,20,25-26H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=MMUWELNUXTZAKV-CONSDPRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC0 SCANS=2963 ADDUCT=[M+H]+ EXACTMASS=566.37197 FORMULA=C34H50N2O5 SPLASH=splash10-00di-0900000000-248cb14f6173b1316aa2 MS2_EXPLAINED_INTENSITY=0.9311 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 64.85183715820312 2834.144775390625 77.81468963623047 2906.324951171875 77.93063354492188 2890.18359375 79.1512680053711 2671.26123046875 79.81975555419922 2966.11962890625 86.35970306396484 2481.059326171875 89.05974578857422 5975.17138671875 91.05432891845703 19749.03125 92.78343963623047 2999.013427734375 93.0699691772461 9633.0810546875 95.0492172241211 6687.0537109375 98.3757095336914 2756.38720703125 103.05436706542969 27441.48828125 105.06987762451172 7079.6337890625 112.73377990722656 2940.8544921875 118.49384307861328 3669.676025390625 119.0492935180664 16147.03125 120.08096313476562 574900.5 123.04423522949219 11644.2041015625 124.85260772705078 2952.46630859375 131.0836181640625 2645.177001953125 136.0758819580078 49957.75 151.01947021484375 3615.030517578125 165.0548095703125 15927.3388671875 171.76429748535156 2949.7060546875 177.11251831054688 3077.8544921875 182.08140563964844 50222.93359375 218.22314453125 3372.517333984375 238.68482971191406 2987.70654296875 250.6925506591797 3253.58837890625 353.2375793457031 2907.536865234375 358.3109130859375 37439.9765625 386.30548095703125 23447.421875 410.5498962402344 2980.1103515625 429.8085021972656 3301.7587890625 541.8027954101562 3119.0009765625 567.3445434570312 3474.095458984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC1 PEPMASS=503.38446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Phe-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)31-26(23-25-20-17-16-18-21-25)29(34)32-28(24(2)3)30(35)36/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=VHUUBPVAFAZHGE-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC1 SCANS=3496 ADDUCT=[M+H]+ EXACTMASS=502.37706 FORMULA=C30H50N2O4 SPLASH=splash10-00di-2901000000-c5323ec8d8f9368d5543 MS2_EXPLAINED_INTENSITY=0.962 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427551269531 28449.974609375 56.0291633605957 2759.703125 56.439125061035156 2700.2802734375 57.069915771484375 12615.341796875 57.22743225097656 3092.369140625 59.04909133911133 3127.620849609375 61.63589096069336 3062.07861328125 63.869606018066406 2976.632080078125 65.07705688476562 2812.81640625 65.67925262451172 3356.168701171875 67.0543441772461 3542.338134765625 69.0699462890625 7511.41845703125 71.08553314208984 10584.9287109375 71.12422180175781 3002.59326171875 72.08081817626953 360252.71875 75.76165771484375 2850.517333984375 75.78087615966797 3003.862548828125 77.0387191772461 3680.69482421875 79.8058853149414 3528.90234375 81.0699234008789 3516.414794921875 85.10116577148438 6613.32177734375 86.09635925292969 6551.34765625 89.0596923828125 13869.3349609375 91.05437469482422 14190.859375 93.06993103027344 49313.17578125 93.87012481689453 3065.87939453125 95.04920959472656 8217.9833984375 95.08552551269531 7108.59814453125 98.9061508178711 3134.157958984375 102.9465103149414 3759.76513671875 103.05430603027344 123581.921875 104.29126739501953 2840.040771484375 118.0650863647461 4023.628173828125 118.08638763427734 67340.984375 119.07269287109375 2868.015380859375 119.74983215332031 3426.595703125 120.0750732421875 8921.052734375 120.08073425292969 2175026.5 120.08663177490234 9857.478515625 120.08783721923828 3900.265625 121.08414459228516 8789.607421875 121.21621704101562 3292.015869140625 123.04177856445312 2891.097900390625 123.11705017089844 4606.25048828125 133.73992919921875 3317.134765625 158.15478515625 3380.5380859375 165.6318359375 3469.701904296875 166.0862579345703 20099.078125 188.32989501953125 2940.689697265625 191.9224853515625 3206.008544921875 197.45730590820312 3500.5244140625 206.4210662841797 2756.458984375 209.45457458496094 3231.677978515625 215.3284454345703 2935.688232421875 219.14926147460938 5099.4921875 258.7087707519531 3048.856689453125 265.1548156738281 14592.2392578125 310.3106689453125 21157.935546875 338.3056945800781 20113.400390625 358.3106689453125 154074.015625 386.3055725097656 113209.8515625 415.5726623535156 3516.38232421875 472.9925231933594 3139.30029296875 502.055908203125 3337.510498046875 509.1782531738281 3595.154052734375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC2 PEPMASS=441.332153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Ser (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C24H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-18-15-16-21(26)23(29)25-20(19-27)24(30)31/h20-21,27H,2-19H2,1H3,(H,25,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=LXDAHYMJABIWNM-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC2 SCANS=2439 ADDUCT=[M+H]+ EXACTMASS=440.32502 FORMULA=C24H44N2O5 SPLASH=splash10-00di-9001100000-65764a651510961aeed2 MS2_EXPLAINED_INTENSITY=0.9028 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.407840728759766 3031.5576171875 57.069915771484375 6773.7802734375 58.47357177734375 2863.44677734375 59.35425567626953 3258.654052734375 65.32596588134766 3110.82373046875 70.02877044677734 2877.795166015625 70.06515502929688 675817.375 71.08552551269531 4226.4404296875 74.06005096435547 6037.6982421875 79.095947265625 2998.310546875 86.25960540771484 3230.390625 88.19599151611328 3042.729736328125 89.05979919433594 4292.0576171875 99.54591369628906 3229.78466796875 109.56502532958984 2940.754150390625 110.590087890625 2826.271728515625 112.73471069335938 2929.63330078125 116.03441619873047 6349.9052734375 117.10787963867188 2758.38525390625 130.71463012695312 3260.50146484375 134.90509033203125 2681.482666015625 151.40689086914062 2604.561767578125 160.23329162597656 2997.938720703125 185.09217834472656 12352.466796875 203.1028594970703 5543.56298828125 205.36831665039062 3075.60400390625 206.5411834716797 2734.226318359375 213.12548828125 2931.576171875 217.07948303222656 2659.208740234375 224.787353515625 2948.38330078125 308.2950134277344 71091.8671875 336.2899475097656 38745.2578125 402.8966064453125 3158.828857421875 423.32196044921875 82754.6015625 423.34027099609375 4264.05859375 441.2240295410156 5754.85595703125 441.29833984375 18548.390625 441.33251953125 8099.77978515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC3 PEPMASS=455.347808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Thr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C25H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(29)27-19-16-17-21(27)24(30)26-23(20(2)28)25(31)32/h20-21,23,28H,3-19H2,1-2H3,(H,26,30)(H,31,32)/t20-,21+,23+/m1/s1 INCHIAUX=WGUJQIVSXXGCMQ-GIWBLDEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC3 SCANS=2537 ADDUCT=[M+H]+ EXACTMASS=454.34067 FORMULA=C25H46N2O5 SPLASH=splash10-00di-9001100000-874188309680efe65952 MS2_EXPLAINED_INTENSITY=0.9465 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.812557220458984 3059.957275390625 53.68729019165039 2718.322509765625 56.049503326416016 4507.32177734375 56.73017501831055 2650.70947265625 57.06989669799805 16301.6669921875 68.04954528808594 4387.15478515625 70.06208038330078 2576.45947265625 70.06512451171875 988788.875 70.06752014160156 3653.239501953125 71.06844329833984 4818.49658203125 71.08553314208984 7610.6728515625 78.76738739013672 2940.184326171875 84.04446411132812 6959.57275390625 89.05972290039062 4165.5498046875 93.48335266113281 3007.6181640625 93.76187133789062 3177.251953125 94.43362426757812 2843.840087890625 95.0855712890625 3760.951171875 97.37448120117188 3073.1787109375 99.51341247558594 2727.065185546875 104.65571594238281 2638.595947265625 105.0698013305664 11001.1201171875 114.40868377685547 3003.446044921875 116.07074737548828 13932.1201171875 130.05001831054688 19407.455078125 139.20388793945312 3043.03125 156.14671325683594 3105.893798828125 168.67527770996094 3206.78125 169.14276123046875 2978.094970703125 189.99298095703125 3189.29931640625 194.37503051757812 2522.864990234375 196.14288330078125 3119.162353515625 199.10772705078125 25534.556640625 212.900390625 3130.141357421875 216.6951141357422 2779.552734375 217.1187744140625 4894.71728515625 254.19146728515625 3076.984375 256.0712890625 3302.227294921875 274.0548400878906 2664.615234375 308.294921875 102133.9609375 336.289794921875 59476.203125 437.3375244140625 203856.359375 437.3572692871094 6386.13232421875 455.2853698730469 5925.25048828125 455.3126525878906 5092.03125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC4 PEPMASS=517.36377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Pro-Tyr (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)32-22-15-16-27(32)29(35)31-26(30(36)37)23-24-18-20-25(33)21-19-24/h18-21,26-27,33H,2-17,22-23H2,1H3,(H,31,35)(H,36,37)/t26-,27-/m0/s1 INCHIAUX=MDATXUBXCXWUFW-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC4 SCANS=2502 ADDUCT=[M+H]+ EXACTMASS=516.35632 FORMULA=C30H48N2O5 SPLASH=splash10-00di-9001000000-922164ba116e54bff11b MS2_EXPLAINED_INTENSITY=0.9127 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 9788.9384765625 57.06992721557617 4737.62548828125 61.00613784790039 2818.10986328125 61.010684967041016 4603.89111328125 68.01416015625 3124.013916015625 69.8228759765625 2949.635009765625 70.06515502929688 942851.625 70.06751251220703 3765.38037109375 70.0677490234375 3620.058837890625 70.08065032958984 3059.26513671875 71.08560180664062 3991.294189453125 72.08087921142578 5518.25146484375 73.65605163574219 3070.237548828125 75.8787841796875 2627.174072265625 79.27989196777344 2912.205078125 83.11128997802734 2802.46142578125 84.04444122314453 55085.06640625 84.08079528808594 4355.65478515625 85.0285415649414 2867.771240234375 94.16641235351562 2967.947998046875 95.08558654785156 5716.740234375 101.09901428222656 2836.48779296875 102.05506134033203 49504.8046875 104.05294036865234 8411.421875 109.15558624267578 2569.118408203125 112.46115112304688 3222.63232421875 129.1023712158203 3546.830078125 129.8513946533203 2974.00439453125 131.6494598388672 2923.155517578125 133.0319061279297 5774.75244140625 148.01734924316406 3121.907958984375 150.05850219726562 21994.81640625 175.7224578857422 3195.562744140625 183.19407653808594 3006.738525390625 211.85452270507812 2732.373291015625 276.294677734375 3009.480712890625 279.1341857910156 11303.6279296875 305.7085876464844 3337.465087890625 308.29510498046875 124675.1640625 309.2980651855469 2923.328125 311.287841796875 3102.32177734375 329.634033203125 2801.5146484375 336.2898864746094 84760.140625 340.2847900390625 4029.93896484375 368.279541015625 11166.046875 455.5367126464844 2986.54052734375 517.2565307617188 7536.58837890625 536.35205078125 3226.486083984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC5 PEPMASS=445.327148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C23H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)24-19(17-26)22(29)25-21(18(2)27)23(30)31/h18-19,21,26-27H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t18-,19+,21+/m1/s1 INCHIAUX=YGDDRUDHMZZCRU-DYXWJJEUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC5 SCANS=2108 ADDUCT=[M+H]+ EXACTMASS=444.31994 FORMULA=C23H44N2O6 SPLASH=splash10-00di-9401200000-09a739d37a53f0fba184 MS2_EXPLAINED_INTENSITY=0.8738 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.24236297607422 3146.58544921875 56.04954528808594 34348.8046875 57.03351974487305 2891.7451171875 57.06998825073242 15837.951171875 58.065162658691406 3507.27783203125 60.04446029663086 67260.4921875 65.72769165039062 3027.892578125 66.1733627319336 3204.760009765625 67.05433654785156 5773.6025390625 70.02879333496094 5351.3193359375 71.08563232421875 13276.86328125 74.0600814819336 221199.5 74.38530731201172 2566.44580078125 77.39219665527344 3637.8447265625 81.06991577148438 7384.06591796875 83.08562469482422 3674.551513671875 84.04444885253906 9239.4521484375 85.10126495361328 4379.2978515625 85.3243179321289 3076.380615234375 88.0394058227539 3434.177978515625 95.0855484008789 4265.9384765625 97.10122680664062 3633.80859375 102.05508422851562 10662.62890625 104.05311584472656 4194.86669921875 106.0499038696289 16719.79296875 106.06522369384766 12551.078125 110.07137298583984 3590.41064453125 111.92122650146484 2669.332275390625 116.03445434570312 4474.09716796875 120.0656509399414 40210.69921875 124.36487579345703 2776.22216796875 125.07109832763672 11953.4560546875 133.0318603515625 3002.8466796875 134.26914978027344 2927.535400390625 135.18763732910156 2687.404296875 142.25709533691406 2867.62744140625 150.0584716796875 8711.1435546875 164.27066040039062 2568.35791015625 165.8761444091797 2733.35546875 171.07659912109375 55244.7578125 176.27703857421875 3245.06787109375 179.1674041748047 3090.975830078125 192.8882293701172 3318.651123046875 207.09786987304688 4809.455078125 215.6050262451172 3086.43359375 267.088623046875 2945.869140625 312.29022216796875 46159.16796875 322.27447509765625 5073.814453125 326.2698059082031 9153.03125 338.6075134277344 2876.027587890625 340.2848815917969 30680.2265625 401.787109375 3524.5869140625 408.9975280761719 2909.779296875 409.3063659667969 49461.5078125 427.26190185546875 3174.283447265625 427.3172912597656 14212.908203125 432.9471740722656 3055.183349609375 445.3135681152344 3076.502197265625 445.3408203125 12798.53125 452.8985595703125 2913.371826171875 473.9842834472656 3014.31396484375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC6 PEPMASS=443.347955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Ser-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H46N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)25-20(18-27)23(29)26-22(19(2)3)24(30)31/h19-20,22,27H,4-18H2,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t20-,22-/m0/s1 INCHIAUX=LBMBUZFLYZUFSM-UNMCSNQZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC6 SCANS=2646 ADDUCT=[M+H]+ EXACTMASS=442.34067 FORMULA=C24H46N2O5 SPLASH=splash10-00di-9101000000-2ec34b55b6b4637c79a0 MS2_EXPLAINED_INTENSITY=0.9466 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.990699768066406 2851.591796875 55.05429458618164 56497.50390625 57.0699462890625 16097.15625 59.04924011230469 3781.38671875 59.32805252075195 3074.107666015625 60.04444885253906 315792.28125 62.78799819946289 2887.083740234375 66.46778869628906 2682.0537109375 66.95664978027344 2571.470458984375 67.05426788330078 5968.513671875 67.055419921875 2758.12158203125 67.18617248535156 2700.30712890625 68.01882934570312 2707.806640625 68.07405090332031 3576.82958984375 70.02871704101562 4026.168701171875 70.0652084350586 4824.5048828125 71.08556365966797 8688.666015625 72.080810546875 636989.5625 75.12930297851562 2723.27685546875 75.5939712524414 3106.386474609375 79.1633071899414 3036.468994140625 81.0699234008789 6524.94580078125 83.08019256591797 2898.611572265625 84.08080291748047 3764.148193359375 87.3349838256836 2800.9013671875 88.03944396972656 3560.00341796875 90.5676498413086 3318.44482421875 95.0855712890625 7323.40625 96.08085632324219 2789.6572265625 102.05496215820312 3301.13525390625 106.04988098144531 5539.99169921875 113.34306335449219 2957.866455078125 113.7704086303711 3174.526611328125 114.09146881103516 4461.41552734375 117.35407257080078 2740.112060546875 118.08639526367188 144049.265625 124.0758056640625 5581.8720703125 124.46701049804688 2828.6015625 141.10238647460938 7219.33349609375 153.34750366210938 3346.490966796875 159.1129608154297 19127.97265625 187.10789489746094 10105.111328125 188.2312774658203 2942.09130859375 191.8810272216797 2909.01220703125 196.28750610351562 2772.592529296875 205.11839294433594 21490.9296875 298.2744140625 21094.3671875 310.3107604980469 57124.3125 326.2691955566406 84445.671875 338.3057861328125 41648.46484375 350.52716064453125 2701.196533203125 425.3378601074219 33179.7890625 443.33465576171875 10411.3056640625 443.3520202636719 6097.9775390625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC7 PEPMASS=521.358582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC7 SCANS=2174 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-000i-2900000000-13bb5fdd3671633ad766 MS2_EXPLAINED_INTENSITY=0.9358 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.927677154541016 4561.09912109375 56.049537658691406 11457.583984375 57.06987762451172 7449.43798828125 57.80426025390625 2815.86474609375 58.89292907714844 3053.747802734375 64.42247772216797 3225.945068359375 71.08557891845703 4153.27001953125 74.06006622314453 30919.6015625 77.4150390625 3904.572509765625 79.05427551269531 8360.0107421875 81.06988525390625 4725.10546875 84.04437255859375 6444.70166015625 89.05976867675781 30382.9921875 91.05232238769531 2882.046142578125 91.05426788330078 220323.390625 91.05697631835938 4422.263671875 95.0491943359375 5114.80615234375 98.47360229492188 2651.69873046875 102.05501556396484 16825.68359375 103.05418395996094 7159.8076171875 105.0699462890625 185883.296875 106.07337188720703 8909.2861328125 106.5998306274414 2806.69921875 106.69966888427734 3303.732177734375 106.81147766113281 3150.722412109375 107.04920196533203 14430.2060546875 109.0647964477539 5705.3974609375 110.07144927978516 4973.568359375 115.5278549194336 3327.892578125 116.20597839355469 2819.533447265625 118.06533813476562 9845.619140625 119.04927062988281 140194.921875 120.06560516357422 36645.8125 121.06486511230469 11634.646484375 122.65599822998047 2865.475830078125 122.71319580078125 2959.884521484375 126.5584945678711 3312.175537109375 129.5449676513672 2816.39599609375 130.04986572265625 9491.0810546875 131.07044982910156 3560.525146484375 131.0855255126953 6191.87353515625 133.08602905273438 17093.81640625 135.7884063720703 3189.326904296875 136.07579040527344 703444.8125 137.07913208007812 4048.439697265625 140.73336791992188 3132.375732421875 144.00750732421875 2858.23486328125 146.38592529296875 3170.701904296875 147.04412841796875 3447.006591796875 147.08058166503906 9870.099609375 155.39044189453125 3595.321044921875 165.3980712890625 2812.123779296875 174.55809020996094 3278.266845703125 177.11228942871094 6042.9326171875 184.4498748779297 2927.1435546875 189.05099487304688 2932.644287109375 203.47760009765625 3073.631591796875 219.8573455810547 2880.472900390625 220.79103088378906 3885.612548828125 225.12744140625 6855.59912109375 248.09170532226562 3400.150146484375 265.118408203125 30353.66015625 283.12994384765625 3969.4794921875 322.6671142578125 3043.322265625 322.78857421875 2851.3359375 330.9385070800781 2923.328857421875 343.9111633300781 2848.4013671875 352.7239685058594 2769.6201171875 355.42327880859375 3067.9970703125 374.3055725097656 73883.109375 382.31768798828125 2715.25927734375 393.6946105957031 2609.4599609375 396.91058349609375 2634.94482421875 402.3004150390625 29901.24609375 503.34814453125 103519.3828125 521.2977294921875 3962.401611328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC8 PEPMASS=521.358459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Thr-Tyr (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC8 SCANS=2304 ADDUCT=[M+H]+ EXACTMASS=520.35124 FORMULA=C29H48N2O6 SPLASH=splash10-05fr-7902000000-aa3cce187fceb6031b80 MS2_EXPLAINED_INTENSITY=0.9324 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049530029296875 31205.611328125 57.069942474365234 10685.73828125 57.453887939453125 3086.763916015625 58.065208435058594 3324.071533203125 60.92264175415039 3691.49658203125 61.57620620727539 2923.623291015625 67.05431365966797 3206.591552734375 69.68353271484375 3148.576904296875 70.74983978271484 2561.20703125 71.08561706542969 7473.92333984375 74.05811309814453 4322.8076171875 74.0600814819336 294448.71875 75.04412078857422 3483.6611328125 76.22917938232422 2576.1611328125 79.05426788330078 7858.69873046875 81.06990814208984 5185.1337890625 82.17727661132812 3061.81591796875 85.10130310058594 5439.64501953125 87.0441665649414 6208.32275390625 89.05973815917969 25626.67578125 91.05425262451172 35303.5078125 93.92657470703125 3130.38720703125 95.04920959472656 12862.8310546875 95.08566284179688 5730.0478515625 103.05438232421875 7902.9384765625 105.06995391845703 185893.96875 106.0340347290039 3370.264404296875 106.07344055175781 12102.3359375 107.04930877685547 5148.091796875 107.98683166503906 2911.43896484375 110.07157135009766 5111.9130859375 114.52960968017578 2964.780517578125 119.04927825927734 20577.083984375 121.06497955322266 11742.14453125 123.04420471191406 29423.638671875 133.08607482910156 16093.1708984375 136.07583618164062 99150.28125 139.32879638671875 3006.534423828125 142.8407440185547 3057.523681640625 147.04408264160156 7273.033203125 147.08056640625 8709.2294921875 149.09622192382812 2965.135986328125 165.05474853515625 41594.2421875 170.83856201171875 3631.72998046875 174.0915069580078 3215.27294921875 177.1121826171875 2934.945068359375 182.08132934570312 123982.1171875 199.3197784423828 3663.80810546875 225.12759399414062 3361.744140625 237.4356689453125 3541.93359375 259.30963134765625 3147.76220703125 265.1179504394531 2928.598388671875 283.1295166015625 5156.08740234375 285.2996520996094 3016.8037109375 294.2789306640625 4943.53564453125 296.2589111328125 3589.098876953125 312.2899169921875 69460.609375 319.95654296875 3232.56298828125 322.2745666503906 6526.00830078125 324.4149475097656 3024.858642578125 340.28497314453125 53701.15625 356.51470947265625 3562.349365234375 389.5736389160156 3103.449462890625 402.6298828125 2883.359130859375 438.9932861328125 2796.950927734375 503.146728515625 3126.90576171875 503.3484191894531 17325.76953125 521.2899780273438 5071.15869140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXC9 PEPMASS=606.390088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Trp-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C36H51N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-34(41)38-32(25-28-26-37-31-18-16-15-17-30(28)31)35(42)39-33(36(43)44)24-27-20-22-29(40)23-21-27/h15-18,20-23,26,32-33,37,40H,2-14,19,24-25H2,1H3,(H,38,41)(H,39,42)(H,43,44)/t32-,33-/m0/s1 INCHIAUX=XQKFHTJGMXSQAZ-LQJZCPKCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXC9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXC9 SCANS=2674 ADDUCT=[M+H]+ EXACTMASS=605.38287 FORMULA=C36H51N3O5 SPLASH=splash10-0a5i-1901000000-44b7c5b3a07bb81505a1 MS2_EXPLAINED_INTENSITY=0.8986 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 69.93162536621094 2862.648193359375 71.0855484008789 3878.895263671875 72.329833984375 3043.861572265625 72.90592956542969 3164.67431640625 75.81120300292969 2844.05322265625 76.56937408447266 3010.8525390625 89.22428894042969 3412.18603515625 91.05423736572266 31756.375 93.0826187133789 2434.28857421875 93.21719360351562 2984.69970703125 95.5694808959961 2677.11962890625 95.63731384277344 3157.07861328125 96.84082794189453 2648.26318359375 97.49809265136719 2787.3642578125 104.99740600585938 2922.84130859375 107.04715728759766 3263.20361328125 107.04935455322266 8531.7998046875 109.30802917480469 2746.716552734375 110.07142639160156 5882.4365234375 112.97955322265625 2963.1337890625 115.05439758300781 5909.04638671875 117.05745697021484 6250.17919921875 118.06535339355469 15424.7060546875 119.04931640625 15625.7314453125 130.06524658203125 32617.51953125 132.08090209960938 52267.95703125 136.07583618164062 78385.96875 142.0653533935547 9001.43359375 142.20802307128906 3014.356689453125 144.0809783935547 9082.60546875 145.06207275390625 2725.576416015625 146.06016540527344 33714.4609375 153.60540771484375 3066.938720703125 159.09176635742188 134938.65625 159.09600830078125 5096.79052734375 160.0756072998047 6150.8115234375 164.27297973632812 3871.106689453125 169.0760955810547 5131.224609375 170.0601806640625 10580.345703125 182.08151245117188 6070.349609375 187.08673095703125 11723.0751953125 188.07073974609375 50917.28125 205.09716796875 29420.90625 214.24977111816406 3130.53125 222.09169006347656 7154.111328125 227.38710021972656 4012.08984375 248.10702514648438 3414.8017578125 294.1131286621094 5992.21240234375 311.1391296386719 7833.06884765625 318.5950012207031 2930.524658203125 374.3056945800781 8288.8251953125 379.3110046386719 2885.682373046875 385.97613525390625 2982.4990234375 397.32147216796875 41317.58203125 425.3162536621094 26953.59375 503.36370849609375 4805.58984375 606.275146484375 7957.83251953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCA PEPMASS=548.405843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-28(24-25-19-21-26(35)22-20-25)30(37)34-27(31(38)39)17-15-16-23-32/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KYIJYLNBQSUHAQ-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCA SCANS=1656 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-003r-8902020000-65e64d13a1f1f2d6c1cf MS2_EXPLAINED_INTENSITY=0.8776 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 59.20436477661133 3859.290283203125 60.08085250854492 4519.2158203125 60.23633575439453 3996.53515625 60.93417739868164 21532.38671875 62.109249114990234 3724.42333984375 67.05426788330078 27879.017578125 69.06991577148438 16622.4296875 69.6046371459961 4132.3349609375 69.68450927734375 4340.7763671875 70.06523132324219 9202.0439453125 71.08554077148438 9747.28125 77.47127532958984 3691.718017578125 81.0698471069336 5418.4189453125 81.92132568359375 4294.56103515625 84.07749938964844 4224.12890625 84.07792663574219 8412.6455078125 84.08080291748047 1531335.625 84.08381652832031 4905.578125 84.70000457763672 3666.3056640625 85.0648193359375 7649.20947265625 85.15166473388672 3863.482421875 91.05430603027344 56569.0234375 92.90745544433594 4667.78515625 94.63236999511719 4905.63916015625 95.08555603027344 11895.84765625 99.25433349609375 4029.802978515625 101.10741424560547 30130.056640625 107.04928588867188 10844.01953125 110.07138061523438 23583.0078125 111.09187316894531 23174.658203125 112.07576751708984 24838.474609375 114.19992065429688 4207.419921875 119.04927062988281 45297.48828125 123.04419708251953 14007.673828125 129.10238647460938 1283648.625 130.08639526367188 60738.265625 134.7653045654297 4071.34326171875 136.0724639892578 6817.3740234375 136.0758514404297 203158.203125 136.0792694091797 5569.216796875 147.04443359375 6936.20751953125 147.1129150390625 78213.34375 151.08636474609375 4665.31298828125 161.37486267089844 3642.087158203125 165.05477905273438 9384.6689453125 182.08139038085938 14140.7880859375 193.0132598876953 5660.5078125 194.01666259765625 3990.35546875 215.55844116210938 4068.26806640625 218.45899963378906 3829.5126953125 310.17645263671875 28927.095703125 319.9522705078125 3936.16796875 325.3803405761719 4130.59375 349.32159423828125 57129.34765625 367.33221435546875 473142.28125 367.347900390625 6649.12841796875 374.3065185546875 9672.689453125 385.3424072265625 23977.97265625 402.30230712890625 4231.71533203125 442.3641357421875 15436.5009765625 502.4016418457031 8389.478515625 525.3133544921875 4261.5078125 530.3963623046875 22252.6796875 531.3795776367188 11027.439453125 548.3779907226562 8422.328125 548.4061279296875 445221.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCB PEPMASS=548.405823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C16_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Tyr-Lys (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)29-20(16-18-22(27)31)25(34)30-21(26(35)36)17-19-23(28)32/h20-21H,2-19H2,1H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=RENVVVBSJZLRKT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCG SCANS=1867 ADDUCT=[M-H2O+H]+ EXACTMASS=512.35739 FORMULA=C26H48N4O6 SPLASH=splash10-03di-2901200000-344856730ef2b7750ed1 MS2_EXPLAINED_INTENSITY=0.6343 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.26813888549805 2827.131591796875 61.9523811340332 3046.7236328125 67.09398651123047 2974.13037109375 69.35039520263672 2665.465087890625 80.00599670410156 2683.25 81.04515838623047 2528.818115234375 81.19110870361328 3315.956787109375 82.63372039794922 2589.855712890625 83.0604476928711 13023.0888671875 93.04483032226562 11883.962890625 95.06048583984375 4960.2744140625 104.38827514648438 2606.978515625 105.06996154785156 9636.3525390625 110.06890106201172 3863.389404296875 110.0714340209961 120587.1953125 111.06844329833984 4226.68017578125 111.07476806640625 32220.77734375 112.57295227050781 2809.451416015625 113.95903778076172 2588.063232421875 120.19562530517578 2782.027587890625 126.86149597167969 3460.246826171875 137.55262756347656 2794.7353515625 156.07704162597656 20017.119140625 156.08055114746094 4545.1416015625 157.080322265625 6638.55322265625 211.64645385742188 3350.925537109375 319.3470458984375 3103.485107421875 347.45245361328125 3554.70654296875 348.3009948730469 3218.259033203125 349.3047790527344 6860.96337890625 360.6492919921875 3046.72705078125 377.2994079589844 16839.392578125 417.89263916015625 2904.864013671875 426.9337463378906 2770.15185546875 428.96649169921875 3020.869384765625 478.3475646972656 17652.546875 496.3581237792969 23644.11328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCH PEPMASS=548.405403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-27(17-15-16-23-32)30(37)34-28(31(38)39)24-25-19-21-26(35)22-20-25/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=CKHCMRMUMMQHIY-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCH SCANS=1635 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-003r-9702010000-753457ba2315b9caa289 MS2_EXPLAINED_INTENSITY=0.8374 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.8731803894043 3210.479248046875 62.065284729003906 2694.383056640625 65.33071899414062 3283.74951171875 67.0542221069336 4908.7412109375 70.9022445678711 3194.43115234375 79.4555892944336 2584.158935546875 84.07939910888672 2665.20751953125 84.0807876586914 304520.96875 91.05426788330078 11613.2275390625 97.79935455322266 2850.88427734375 99.54564666748047 3061.32080078125 101.10724639892578 5110.5400390625 106.98966217041016 3386.328857421875 117.84739685058594 3003.404052734375 119.04922485351562 10480.60546875 123.04376220703125 3597.374755859375 128.44708251953125 3192.181640625 129.1023712158203 185595.078125 130.08641052246094 8173.1474609375 136.0758056640625 36343.48046875 144.21966552734375 3350.39892578125 147.11285400390625 18916.13671875 147.18617248535156 3300.593505859375 153.22183227539062 2956.603271484375 155.40757751464844 2919.818115234375 191.44557189941406 3140.39990234375 199.98089599609375 2760.1806640625 224.07281494140625 2799.93408203125 227.9275665283203 2761.103271484375 240.71597290039062 3029.681884765625 241.89971923828125 3193.18017578125 253.59959411621094 2850.667724609375 293.3572692871094 3064.569091796875 310.1766662597656 3882.197998046875 326.0787353515625 2553.775390625 329.6861877441406 3202.26171875 338.2505187988281 2992.053955078125 349.3222961425781 9053.505859375 350.4088439941406 3232.63232421875 367.3319396972656 51388.2109375 385.3423156738281 6387.64990234375 407.9103698730469 2564.852783203125 530.3959350585938 5267.759765625 548.4055786132812 51931.109375 561.1277465820312 3447.82861328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCI PEPMASS=519.379386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCI SCANS=2743 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-000i-2900000000-1414966df0477b0c7c8f MS2_EXPLAINED_INTENSITY=0.8903 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 57.26546859741211 2994.1357421875 57.7819938659668 3267.649169921875 60.19813919067383 2872.455078125 63.78654861450195 2568.06591796875 65.83654022216797 2785.410400390625 67.08747863769531 2855.122802734375 70.95603942871094 2522.592529296875 71.02207946777344 2759.606689453125 72.08087158203125 27281.56640625 75.96160125732422 3453.593017578125 76.19163513183594 3227.913330078125 80.71198272705078 2591.984130859375 88.03935241699219 9294.0263671875 91.0543212890625 65577.7265625 95.54044342041016 3036.7138671875 118.06525421142578 3405.2724609375 118.08650970458984 12600.65234375 119.04930877685547 38067.34375 120.08097839355469 37327.09375 136.0758819580078 327067.78125 165.02508544921875 2546.587646484375 166.0865020751953 9069.8662109375 172.29002380371094 2741.226806640625 179.80862426757812 3005.398193359375 205.47120666503906 2948.341552734375 219.48995971679688 2985.75439453125 225.89389038085938 2970.486083984375 231.13478088378906 2877.9482421875 254.79798889160156 2640.7412109375 281.1502380371094 5789.732421875 374.30560302734375 35989.8125 402.30072021484375 12487.130859375 420.19427490234375 2926.224365234375 420.5299987792969 2665.368408203125 440.58721923828125 2955.010009765625 453.4467468261719 2874.463623046875 520.372314453125 9395.4375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCJ PEPMASS=519.379172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCJ SCANS=2802 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-00di-9501000000-29b7c272529e59cf1e7c MS2_EXPLAINED_INTENSITY=0.7851 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054283142089844 6810.38134765625 55.88363265991211 2983.46142578125 65.19290924072266 2599.62841796875 66.52337646484375 2775.3349609375 67.27815246582031 2491.838623046875 72.08081817626953 153625.703125 73.29771423339844 3411.83154296875 85.57565307617188 3053.697509765625 91.05426025390625 9062.3076171875 92.33419799804688 2899.738037109375 99.23391723632812 2740.956787109375 99.9736557006836 2704.903564453125 101.12069702148438 2695.2119140625 101.73612213134766 2832.36865234375 106.6203384399414 3014.16259765625 107.11711883544922 2671.27685546875 107.35685729980469 2587.687744140625 110.08747100830078 2668.39111328125 111.69725036621094 3064.95458984375 111.91913604736328 2703.16259765625 111.99790954589844 3107.404296875 114.70128631591797 2734.225341796875 119.04927825927734 5478.158203125 120.00984954833984 2580.34130859375 120.08098602294922 12667.1728515625 123.044189453125 3967.71435546875 136.0758514404297 33160.38671875 141.24264526367188 2993.080078125 142.92379760742188 2814.77001953125 151.269287109375 3561.25048828125 165.05474853515625 4002.0087890625 182.08114624023438 18734.466796875 188.1297149658203 2950.87548828125 221.61119079589844 3271.340087890625 270.9197998046875 2903.135986328125 286.2853698730469 3433.47412109375 310.3106384277344 18147.939453125 338.305908203125 8925.1279296875 349.7076721191406 3048.83154296875 374.3041076660156 4619.40283203125 452.8296203613281 3695.129150390625 528.2070922851562 3003.8173828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCK PEPMASS=316.197968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Arg (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H25N5O4/c1-3-5-10(19)17-8(2)11(20)18-9(12(21)22)6-4-7-16-13(14)15/h8-9H,3-7H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t8-,9-/m0/s1 INCHIAUX=TZZXGPXELNACSO-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCK SCANS=656 ADDUCT=[M+H]+ EXACTMASS=315.19065 FORMULA=C13H25N5O4 SPLASH=splash10-01e9-8915000000-61bed04271b57fe7f651 MS2_EXPLAINED_INTENSITY=0.7757 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.054298400878906 234538.953125 56.04959487915039 94207.984375 60.05569076538086 542221.8125 67.0543212890625 77347.25 69.06993103027344 122496.5859375 70.06340026855469 57154.90625 70.06364440917969 81881.296875 70.06517791748047 6174035.0 70.06697082519531 61933.19140625 71.04920196533203 934089.25 71.36091613769531 53028.48046875 72.08082580566406 5387072.0 81.04969024658203 47833.3046875 81.12045288085938 54187.23828125 84.080810546875 8351482.0 85.06487274169922 83732.0859375 85.0760726928711 80718.2734375 88.07572937011719 1554459.125 90.05500793457031 193769.09375 94.01859283447266 48891.32421875 95.0604476928711 1216486.125 97.0760726928711 374291.59375 98.06004333496094 166310.6875 101.10740661621094 183659.171875 102.50431060791016 44642.2109375 111.09160614013672 99252.3828125 112.0757827758789 344446.5625 112.08704376220703 1960684.375 113.07110595703125 359360.875 114.06631469726562 121346.8671875 114.09144592285156 273616.78125 114.10269165039062 470092.59375 115.08673095703125 1336228.375 116.07074737548828 1034429.8125 124.07572937011719 124535.4609375 129.1023712158203 8056263.0 130.08639526367188 1202950.875 130.09764099121094 494230.15625 131.65170288085938 45116.02734375 133.0973358154297 54047.37890625 140.08204650878906 100119.75 140.10702514648438 120804.5390625 141.1023712158203 178955.0 142.08633422851562 449232.46875 142.12278747558594 713284.5 144.146484375 59025.984375 147.1129150390625 2058099.625 147.11672973632812 65468.16015625 152.53115844726562 51357.92578125 154.12258911132812 142875.84375 157.10865783691406 85844.1953125 158.09251403808594 1337071.75 158.11773681640625 57621.2890625 166.09742736816406 72030.359375 166.13418579101562 50601.5390625 167.11813354492188 106685.6953125 170.08131408691406 127788.0703125 170.11764526367188 421479.90625 175.11904907226562 1702052.125 181.13369750976562 552655.375 182.1288299560547 178386.21875 185.1286163330078 307876.9375 185.86167907714844 53652.671875 186.11273193359375 462493.0625 186.12367248535156 115610.390625 187.1077117919922 110986.2109375 199.144287109375 2486840.5 210.12387084960938 795697.625 212.103515625 54550.48828125 213.47891235351562 49301.87109375 217.15489196777344 327861.59375 227.15049743652344 692770.875 228.1343231201172 248626.609375 229.12985229492188 389749.75 229.15493774414062 49391.625 241.6531219482422 50182.6875 245.01304626464844 66272.6328125 245.1610107421875 2609960.0 246.18138122558594 104704.25 257.1500549316406 208663.953125 270.2179260253906 69964.375 271.4919738769531 50904.45703125 287.39837646484375 47941.390625 298.1876220703125 119384.7421875 298.212646484375 117353.0859375 299.1716613769531 148426.90625 316.19818115234375 12573735.0 316.22320556640625 3409132.0 324.66424560546875 50190.0703125 341.0586853027344 53191.16015625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCL PEPMASS=297.155791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Ala-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-3-4-11(18)16-8(2)12(19)17-10(13(20)21)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)(H,20,21)/t8-,10-/m0/s1 INCHIAUX=RFXIWKWDZLTNIH-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCL SCANS=664 ADDUCT=[M+H]+ EXACTMASS=296.14846 FORMULA=C13H20N4O4 SPLASH=splash10-08fr-1920000000-db8e15001b76f95567c2 MS2_EXPLAINED_INTENSITY=0.8826 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04978942871094 22572.533203125 59.04753112792969 31075.591796875 62.16398239135742 27337.93359375 70.48757934570312 24886.9921875 71.04918670654297 273413.75 72.04440307617188 31142.3046875 72.5391616821289 25825.998046875 77.35305786132812 25918.361328125 81.04466247558594 63504.98046875 82.05268096923828 47745.078125 83.0604248046875 745484.5 85.83153533935547 27297.853515625 89.37512969970703 27111.53515625 92.7348861694336 25480.201171875 93.04481506347656 564720.375 95.05854034423828 39351.08203125 95.06046295166016 627297.875 98.87031555175781 25978.64453125 100.65544891357422 25065.064453125 108.7555160522461 30817.572265625 110.07135772705078 12048442.0 110.07637023925781 32633.142578125 111.05526733398438 27464.701171875 112.08692932128906 29686.673828125 114.09149169921875 158902.40625 133.44747924804688 27438.119140625 136.08706665039062 100816.6875 138.1101837158203 23984.80078125 140.0706024169922 46753.80078125 141.1024932861328 36956.16796875 142.0863800048828 167794.5625 144.78094482421875 25627.66015625 147.6082305908203 26910.923828125 153.61851501464844 26747.48046875 154.64613342285156 26589.998046875 156.07252502441406 69879.6484375 156.07688903808594 4793327.0 166.06141662597656 60000.86328125 173.1751251220703 27292.09765625 177.2007293701172 34001.06640625 180.11329650878906 1836474.25 181.10858154296875 73669.1171875 192.0770263671875 83652.828125 208.1082305908203 2434658.5 209.10328674316406 177816.625 226.11859130859375 65835.0234375 227.11416625976562 370106.15625 240.3705291748047 25811.474609375 242.88973999023438 30600.205078125 245.75486755371094 27475.919921875 248.64761352539062 25782.33984375 279.1455383300781 290912.8125 297.1404724121094 43285.56640625 297.156005859375 2605516.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCM PEPMASS=288.191873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Ala-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-3-6-11(17)15-9(2)12(18)16-10(13(19)20)7-4-5-8-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KWVJXSAOFNIDQP-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCM SCANS=653 ADDUCT=[M+H]+ EXACTMASS=287.18451 FORMULA=C13H25N3O4 SPLASH=splash10-003r-6920000000-914bc2d11bc2853aec86 MS2_EXPLAINED_INTENSITY=0.8697 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.21803283691406 35590.6796875 56.04958724975586 97371.5234375 58.04613494873047 34793.03125 58.270355224609375 37942.05078125 58.49605941772461 40549.5703125 62.09189224243164 35323.00390625 66.68228149414062 33361.19140625 67.0543212890625 96329.6015625 67.85836029052734 36078.59765625 69.06995391845703 161954.453125 70.06517028808594 258376.65625 71.04917907714844 443244.84375 74.29766845703125 35231.05078125 84.04438781738281 68772.2578125 84.0807876586914 11454835.0 84.0843276977539 59065.9140625 85.05028533935547 38265.33203125 85.06491088867188 60664.8671875 87.45479583740234 33483.94921875 101.10743713378906 315377.53125 104.3735580444336 34340.953125 104.97142028808594 34026.47265625 111.0917739868164 184906.65625 112.07579040527344 314881.0 114.0914535522461 267851.4375 129.0962371826172 41588.5859375 129.09716796875 57969.015625 129.1023406982422 10635357.0 130.04983520507812 48674.18359375 130.08639526367188 1225847.125 137.89707946777344 36686.64453125 142.08639526367188 389263.40625 144.5576629638672 42948.5234375 147.076416015625 80174.734375 147.1129150390625 1659393.5 154.1228790283203 266570.5625 155.11814880371094 68267.9296875 164.72267150878906 48368.7109375 181.1335906982422 697138.5625 195.15765380859375 41831.62109375 199.14425659179688 2840083.0 216.69993591308594 36073.12890625 217.15487670898438 332796.09375 218.15023803710938 189228.0 270.1816101074219 156650.671875 271.16552734375 93184.109375 288.1920166015625 4062290.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCN PEPMASS=274.176178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[3 Conflicting Annotations, See Library] N-Butyryl-Ala-Pro (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-3-5-10(15)13-8(2)11(16)14-7-4-6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=JSUGEQADLBSGAS-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCN SCANS=648 ADDUCT=[M+NH3+H]+ EXACTMASS=256.14231 FORMULA=C12H20N2O4 SPLASH=splash10-003r-6920000000-71b38b78b03318066284 MS2_EXPLAINED_INTENSITY=0.8664 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.01910400390625 39532.07421875 53.93403244018555 35803.9453125 56.04964828491211 62289.25390625 56.58296203613281 40412.578125 62.210548400878906 41242.07421875 66.51963806152344 35155.515625 67.0543212890625 132049.109375 69.0699234008789 203981.078125 70.06519317626953 290066.1875 71.04918670654297 494369.46875 75.02902221679688 36650.8125 76.8294677734375 38970.19140625 84.07749938964844 55964.0703125 84.0807876586914 12474454.0 84.08431243896484 35132.5078125 84.08475494384766 31670.55078125 85.06481170654297 45467.8125 88.07573699951172 92803.2890625 93.9522476196289 39588.28125 95.04918670654297 82300.1953125 100.07576751708984 133760.96875 101.10740661621094 285784.09375 106.58501434326172 45087.65234375 111.09181213378906 118865.7578125 112.0758285522461 400199.375 119.03450012207031 38912.16796875 128.07070922851562 441286.09375 129.09613037109375 58871.26953125 129.10235595703125 11673680.0 129.13540649414062 36580.19140625 130.08639526367188 840220.8125 140.51132202148438 40516.16015625 147.07664489746094 42054.75390625 147.11294555664062 795109.125 149.77459716796875 40637.5234375 154.12274169921875 290230.0625 154.89096069335938 47955.97265625 161.0748748779297 37767.359375 161.43113708496094 46991.578125 169.09730529785156 75776.6328125 175.69186401367188 34589.875 177.9739227294922 38446.25390625 181.13368225097656 994609.125 186.12384033203125 75401.96875 187.107666015625 93970.3046875 187.9131622314453 34520.60546875 199.14425659179688 2596049.5 199.15028381347656 86111.015625 201.13485717773438 58852.890625 204.13450622558594 346415.46875 217.15499877929688 110879.421875 255.0972900390625 42261.51953125 256.166015625 174655.578125 257.14984130859375 175281.65625 274.1763610839844 4032761.0 274.18658447265625 78453.6171875 274.6689758300781 54544.08984375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCO PEPMASS=359.203552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCO SCANS=754 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9627000000-08a42e4447538515dbeb MS2_EXPLAINED_INTENSITY=0.6586 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.05427932739258 26217.71484375 56.034515380859375 13240.380859375 60.05571746826172 329921.25 61.482139587402344 12723.6796875 68.04957580566406 33071.8984375 69.06990051269531 21996.8125 70.02879333496094 148680.796875 70.06519317626953 2553890.25 70.08073425292969 13036.578125 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16327.044921875 359.2040100097656 4269983.5 359.2279052734375 66698.984375 359.24896240234375 1754797.125 360.1882019042969 47947.07421875 360.20672607421875 15301.7060546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCP PEPMASS=359.203768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Asn (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N6O5/c1-2-4-11(22)19-8(5-3-6-18-14(16)17)12(23)20-9(13(24)25)7-10(15)21/h8-9H,2-7H2,1H3,(H2,15,21)(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t8-,9-/m0/s1 INCHIAUX=ZTNYVCFIHCLWKH-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCP SCANS=644 ADDUCT=[M+H]+ EXACTMASS=358.19647 FORMULA=C14H26N6O5 SPLASH=splash10-0a4i-9728000000-592767a5322ce9893c31 MS2_EXPLAINED_INTENSITY=0.715 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.05571746826172 773228.6875 63.435455322265625 32702.21875 64.34121704101562 40187.67578125 66.6942138671875 37471.6171875 68.04951477050781 38029.640625 70.02880859375 437802.59375 70.06520080566406 5333225.0 70.06678009033203 57643.234375 70.06700897216797 45307.60546875 70.10873413085938 37636.15234375 71.0492172241211 1120812.625 72.08086395263672 620043.75 72.96361541748047 40163.17578125 73.3072738647461 33381.1875 74.02368927001953 131551.140625 78.66529083251953 40957.61328125 80.049560546875 40665.15625 81.30632019042969 33243.18359375 83.0604476928711 40343.70703125 84.0444564819336 100393.3203125 84.0808334350586 460698.125 84.27326202392578 34444.93359375 85.07610321044922 70614.21875 87.05535888671875 2924808.25 87.05667877197266 27901.4765625 87.05718231201172 52233.48046875 87.0918960571289 32642.912109375 88.03936004638672 731367.75 88.07577514648438 978020.25 93.49942016601562 34234.71875 95.06046295166016 919658.125 96.04436492919922 58197.0390625 97.07611083984375 577631.4375 98.02375793457031 140740.5 98.06006622314453 140840.78125 108.5094985961914 35891.0859375 110.02369689941406 80655.7890625 110.07137298583984 322585.21875 111.0747299194336 44901.796875 112.06509399414062 41171.66796875 112.08708190917969 1655000.125 113.07107543945312 212861.890625 114.10275268554688 508849.9375 115.05034637451172 306727.65625 115.08674621582031 1285160.875 116.03439331054688 62053.40625 116.07078552246094 886704.0625 120.84935760498047 38302.17578125 122.0601806640625 38578.9140625 124.03941345214844 40511.7734375 125.07112121582031 43372.75390625 129.1024627685547 328871.59375 130.08633422851562 78170.0546875 130.0977020263672 538732.8125 133.0609588623047 585462.0 133.09744262695312 66335.09375 139.0869140625 46470.65625 140.0820770263672 210849.21875 140.107177734375 95025.8046875 141.0657958984375 33568.06640625 141.10226440429688 48741.1171875 144.06553649902344 51267.109375 147.1128692626953 112148.7421875 150.05511474609375 123019.515625 152.07089233398438 60062.703125 152.0821075439453 57392.4296875 153.06576538085938 40512.55859375 157.0722198486328 86572.921875 157.09727478027344 177911.75 157.1082763671875 68592.9765625 157.65911865234375 38626.54296875 158.08140563964844 59268.41796875 158.0925750732422 1028511.8125 161.09217834472656 62307.60546875 166.1340789794922 65942.5625 167.0815887451172 121051.328125 167.11795043945312 89827.421875 175.11912536621094 2117993.0 175.12403869628906 86325.171875 180.11341857910156 72945.578125 182.12884521484375 142400.359375 184.07188415527344 44003.83203125 184.10812377929688 61476.6875 185.09230041503906 481739.625 185.12867736816406 300883.65625 186.11270141601562 299340.6875 186.31134033203125 33462.04296875 195.07638549804688 98795.5625 196.0609130859375 168657.1875 196.07191467285156 202050.390625 199.14419555664062 74031.0546875 208.1083221435547 51050.65625 209.10340881347656 67493.015625 210.0873565673828 63778.44921875 210.1239471435547 262119.8125 211.1193084716797 54425.265625 212.1032257080078 183931.953125 213.0872039794922 305396.96875 216.163818359375 37217.03515625 218.14964294433594 60822.390625 227.15049743652344 710890.0625 228.13455200195312 196223.375 237.09820556640625 155396.9375 237.12344360351562 45722.7421875 238.0823974609375 147540.03125 245.16104125976562 1469273.5 247.4319305419922 36914.18359375 255.10922241210938 253301.546875 270.19293212890625 204396.203125 271.1523132324219 45739.1875 272.1360168457031 138854.765625 283.1285400390625 94712.7734375 300.32989501953125 36475.41796875 300.7132263183594 35469.90625 307.1399841308594 71327.7109375 324.1667175292969 58498.171875 325.15142822265625 167092.96875 340.9685974121094 36678.64453125 341.19378662109375 226736.546875 342.1775207519531 1020162.25 359.2040710449219 12839517.0 359.2283935546875 320469.65625 360.187744140625 63681.6015625 360.206787109375 41382.1328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCQ PEPMASS=374.203369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Glu (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27N5O6/c1-2-4-11(21)19-9(5-3-8-18-15(16)17)13(24)20-10(14(25)26)6-7-12(22)23/h9-10H,2-8H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H4,16,17,18)/t9-,10-/m0/s1 INCHIAUX=HUJAPTGZPDIJGD-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCQ SCANS=666 ADDUCT=[M+H]+ EXACTMASS=373.19613 FORMULA=C15H27N5O6 SPLASH=splash10-00di-9828000000-a07672c211ecf4ff081d MS2_EXPLAINED_INTENSITY=0.6669 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.50657653808594 32911.2421875 55.17094421386719 35167.1015625 56.04954528808594 57008.5390625 56.808292388916016 31747.794921875 60.05569839477539 571125.75 61.48175048828125 38961.890625 68.04955291748047 58187.82421875 70.06519317626953 4693278.0 70.0667495727539 55319.05078125 71.04920196533203 547875.25 71.06855010986328 248391.78125 72.08084869384766 533127.875 79.5869369506836 40222.48046875 83.0604248046875 114938.1484375 84.04444122314453 2221380.0 84.04615020751953 51135.21875 84.0808334350586 179283.15625 85.02841186523438 44427.08203125 85.04782104492188 90050.9140625 85.07609558105469 39456.94140625 88.07576751708984 1124884.25 89.07908630371094 83651.234375 93.0448226928711 59554.81640625 95.06045532226562 712396.875 96.0637435913086 61261.45703125 97.07608795166016 251450.984375 98.06007385253906 152923.78125 99.44281768798828 35476.7265625 101.07108306884766 61597.75 102.0550537109375 1428677.875 104.16493225097656 37188.2578125 110.0713882446289 768500.875 111.07475280761719 225733.65625 112.08706665039062 1251138.75 113.07105255126953 228624.078125 114.10274505615234 303016.78125 115.08673095703125 862425.75 116.07076263427734 859587.5 117.0739974975586 49339.6484375 118.77750396728516 33691.109375 120.08094024658203 238721.21875 121.0843276977539 138954.53125 129.06622314453125 36462.703125 129.1024169921875 111823.5078125 130.05001831054688 283026.96875 130.09765625 301416.125 131.05348205566406 43976.09375 133.97975158691406 37626.60546875 139.0282745361328 32301.45703125 140.08187866210938 100284.65625 140.10719299316406 145561.5625 141.11056518554688 52576.296875 144.1730499267578 44104.19921875 148.06057739257812 321080.96875 154.06117248535156 64678.06640625 156.07688903808594 209513.796875 157.08016967773438 132979.359375 158.09255981445312 791503.6875 159.0957794189453 49638.21875 167.11805725097656 81794.25 168.10203552246094 171569.6875 169.10545349121094 118223.40625 172.096923828125 70604.9140625 175.11912536621094 1223813.625 176.12246704101562 108824.640625 180.11337280273438 88104.3203125 181.09735107421875 48021.21484375 181.11627197265625 38888.26953125 182.08154296875 45084.92578125 182.12892150878906 113593.2109375 185.1288299560547 256600.234375 186.1127471923828 225582.125 186.7701416015625 31538.51953125 199.1083221435547 61394.36328125 200.09194946289062 279390.75 200.111083984375 79990.609375 202.8218231201172 33667.1015625 208.10833740234375 150226.21875 209.10560607910156 37307.79296875 209.11167907714844 125035.5234375 210.12396240234375 298547.0625 227.15057373046875 514799.90625 228.13465881347656 109403.9921875 228.15371704101562 71743.8671875 229.1381378173828 34356.72265625 241.1298065185547 80154.90625 244.12937927246094 82274.78125 245.16104125976562 1427262.125 246.16424560546875 152703.71875 252.09722900390625 34450.0234375 269.12481689453125 94608.796875 287.1357421875 160551.8125 315.1552429199219 44211.11328125 351.89990234375 38646.59375 356.180419921875 40424.30859375 356.1932678222656 117228.3203125 357.1769104003906 47931.50390625 374.2037353515625 9200059.0 374.2226257324219 1301351.125 374.25872802734375 228510.625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCR PEPMASS=373.219344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gln (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N6O5/c1-2-4-12(23)20-9(5-3-8-19-15(17)18)13(24)21-10(14(25)26)6-7-11(16)22/h9-10H,2-8H2,1H3,(H2,16,22)(H,20,23)(H,21,24)(H,25,26)(H4,17,18,19)/t9-,10-/m0/s1 INCHIAUX=LAEOKUPLJDZKRS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCR SCANS=641 ADDUCT=[M+H]+ EXACTMASS=372.21212 FORMULA=C15H28N6O5 SPLASH=splash10-00di-9828000000-a65fb485dd540bae5010 MS2_EXPLAINED_INTENSITY=0.6793 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.46498107910156 64058.2109375 52.771644592285156 63965.30078125 55.02919387817383 102986.984375 55.05433654785156 75212.8515625 56.04959487915039 182285.640625 57.09919738769531 68855.8125 57.173126220703125 65228.09375 57.7525634765625 59391.41796875 60.05569076538086 1349513.375 64.82268524169922 66751.7421875 67.27532196044922 63959.2265625 68.04951477050781 110267.953125 70.06517028808594 10095058.0 71.04920196533203 1233503.5 72.0808334350586 1186611.625 72.23284149169922 63390.28125 83.06041717529297 1447803.125 84.0430679321289 74297.078125 84.04441833496094 5961510.5 84.080810546875 3162042.5 84.42794036865234 71030.53125 85.02849578857422 93950.7890625 85.07611083984375 138326.328125 86.90582275390625 59958.03515625 87.09173583984375 114424.265625 88.07572937011719 3413383.0 90.37203979492188 61313.67578125 90.84903717041016 66841.09375 95.06044006347656 1517503.125 97.07608795166016 950412.125 98.0601577758789 338994.625 101.07100677490234 914624.0625 102.05506896972656 219864.703125 109.08548736572266 64492.828125 110.07137298583984 468732.6875 112.0870361328125 2931046.75 113.07109832763672 407464.9375 113.92147827148438 60804.140625 114.10272216796875 1041356.625 115.08671569824219 2476461.5 115.99822998046875 80166.234375 116.07072448730469 2060095.0 116.18384552001953 59179.921875 123.38825988769531 62580.89453125 124.11235809326172 71181.0078125 126.09159851074219 95112.03125 127.50640869140625 75380.875 128.0819091796875 83121.8515625 129.06593322753906 255953.03125 129.1023712158203 1561148.0 130.04994201660156 1973395.25 130.08644104003906 133482.0 130.09762573242188 1086606.375 131.75538635253906 66022.28125 133.097412109375 158387.890625 133.81651306152344 67760.2109375 140.08203125 409350.71875 140.10719299316406 188959.8125 142.12257385253906 88086.515625 144.065673828125 81119.4375 147.0765380859375 1474037.25 148.06033325195312 97311.2109375 154.0611572265625 222572.875 154.0864715576172 197677.765625 155.28451538085938 76909.2109375 157.10855102539062 281028.28125 158.092529296875 1886105.625 160.41497802734375 64648.171875 167.11802673339844 233632.515625 171.11293029785156 299324.71875 175.1190643310547 4111152.0 178.0975341796875 83213.953125 180.1134796142578 99565.703125 181.09739685058594 132144.421875 182.08135986328125 73158.96875 182.12904357910156 248037.0625 185.128662109375 526004.9375 186.11253356933594 869471.25 188.42930603027344 70862.7265625 199.1078643798828 1080505.375 199.14439392089844 109700.7734375 199.2186279296875 67718.5546875 206.0448455810547 69191.3359375 206.0924072265625 83790.6484375 208.10816955566406 140758.703125 210.12400817871094 289728.65625 220.7096405029297 68256.3984375 227.10287475585938 206907.625 227.15040588378906 1521154.375 228.13438415527344 573439.5625 230.65496826171875 65042.6171875 239.31451416015625 65718.8671875 241.1298065185547 128063.6875 245.16098022460938 4098571.75 252.09815979003906 179713.265625 268.1409606933594 212584.53125 269.1245422363281 419403.53125 286.1509094238281 159341.5625 294.3267517089844 70751.5703125 314.17120361328125 104476.5546875 318.53619384765625 62581.41796875 320.57867431640625 70151.296875 328.1983337402344 148127.78125 328.5794982910156 63068.91015625 337.2352294921875 87813.1796875 351.3052062988281 69434.546875 355.2095642089844 225134.59375 356.19305419921875 571306.0625 356.22979736328125 205419.59375 373.154541015625 96199.2578125 373.17962646484375 82175.8984375 373.2196044921875 23924816.0 373.25579833984375 5950580.5 373.27191162109375 82082.3671875 374.2034606933594 318511.53125 374.2235412597656 110725.578125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCS PEPMASS=302.182312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Gly (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H23N5O4/c1-2-4-9(18)17-8(5-3-6-15-12(13)14)11(21)16-7-10(19)20/h8H,2-7H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)/t8-/m0/s1 INCHIAUX=RXMXVUZNTBEJSH-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCS SCANS=649 ADDUCT=[M+H]+ EXACTMASS=301.175 FORMULA=C12H23N5O4 SPLASH=splash10-0udi-9738000000-179ef732799b312d78d1 MS2_EXPLAINED_INTENSITY=0.6862 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.13946533203125 33610.1640625 53.99767303466797 43099.25 55.029170989990234 42977.734375 55.0543212890625 93091.5625 60.05570983886719 340047.84375 68.049560546875 90101.2109375 70.065185546875 5744690.0 70.06675720214844 61499.37890625 70.06698608398438 34328.5546875 71.04920196533203 1058909.625 72.08085632324219 725461.375 74.02363586425781 48459.0078125 75.91509246826172 38648.31640625 76.03932189941406 131540.1875 84.08080291748047 147737.828125 85.0396957397461 63107.9453125 85.07613372802734 51019.19921875 86.09638214111328 50910.72265625 87.09163665771484 46586.63671875 88.07574462890625 1860273.875 95.06046295166016 1175049.375 97.07608795166016 524280.5625 98.06013488769531 174990.984375 100.05059051513672 136584.796875 100.07572174072266 122275.046875 100.73067474365234 32860.48046875 102.00482177734375 42885.7734375 102.09146881103516 70758.6484375 104.7972412109375 35830.8828125 107.70906066894531 35820.81640625 109.07601165771484 49262.9296875 110.06017303466797 234272.140625 111.61833953857422 34984.94921875 112.08706665039062 2029337.0 113.07112121582031 346656.875 114.10271453857422 462671.8125 115.08673858642578 1535363.25 116.07074737548828 433846.625 121.60555267333984 33904.015625 122.28275299072266 33874.04296875 127.08667755126953 163171.1875 128.07070922851562 288951.78125 129.10243225097656 63007.91796875 130.09765625 393817.9375 140.0819549560547 247703.078125 140.10696411132812 100281.8046875 142.7165069580078 35440.31640625 143.1632537841797 32618.36328125 152.08200073242188 84545.5859375 155.08168029785156 55755.8828125 155.86705017089844 34592.703125 156.0656280517578 411060.71875 158.09259033203125 673624.25 158.11767578125 69781.796875 166.13412475585938 66721.875 167.1179656982422 118730.1484375 169.10870361328125 47003.0546875 172.10824584960938 334389.15625 173.0922088623047 511607.09375 175.11912536621094 424812.03125 182.12905883789062 295106.1875 185.12857055664062 369467.9375 186.11257934570312 202632.203125 189.49024963378906 34477.81640625 197.32850646972656 35617.4921875 198.08740234375 131426.28125 208.358154296875 33129.3203125 210.12391662597656 1068533.75 215.11415100097656 689990.0625 227.15052795410156 845461.75 228.13446044921875 122714.8046875 242.1503448486328 83735.765625 243.13404846191406 341692.5625 245.16099548339844 708241.9375 256.1770324707031 45339.10546875 260.1605529785156 41352.140625 267.1457824707031 74330.546875 279.1834716796875 37566.04296875 284.1720275878906 143742.984375 285.1560974121094 247120.546875 302.1825256347656 11882540.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCT PEPMASS=382.219794 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCT SCANS=637 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-01q9-3925000000-fcd02b0d4562f68faa30 MS2_EXPLAINED_INTENSITY=0.7371 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.67025375366211 28600.837890625 55.63468933105469 29576.34375 58.665794372558594 28854.03125 60.05569839477539 348090.21875 61.180538177490234 29793.634765625 67.47930908203125 33350.640625 68.0496826171875 46206.33203125 70.06517028808594 2587851.75 70.1749267578125 31933.74609375 71.04920196533203 282533.8125 72.05557250976562 35262.85546875 72.08084106445312 394835.96875 81.04489135742188 33585.15234375 83.06045532226562 264078.625 84.08086395263672 46006.203125 87.09171295166016 34357.9453125 87.78734588623047 27180.296875 88.07573699951172 303715.15625 93.04479217529297 249729.359375 95.06044006347656 633611.75 95.43793487548828 28520.759765625 97.07608795166016 223831.515625 100.39498138427734 26671.322265625 110.0495376586914 30427.771484375 110.06928253173828 22052.830078125 110.07139587402344 5805264.5 111.18817138671875 28649.47265625 112.08706665039062 842767.5625 113.07103729248047 116299.8984375 114.10269927978516 413973.8125 114.95003509521484 29728.890625 115.08675384521484 656326.3125 116.07072448730469 451223.09375 130.09762573242188 334331.8125 132.23858642578125 30773.455078125 137.53421020507812 29764.28125 140.08200073242188 88480.375 142.12281799316406 49229.98046875 142.60809326171875 28630.8046875 156.07688903808594 860872.5 157.10858154296875 62153.78125 158.09251403808594 803670.0625 167.11805725097656 105114.7265625 175.1190948486328 1201341.25 180.11334228515625 415094.25 182.1289825439453 54569.33203125 183.3585205078125 30800.4375 185.12872314453125 178983.703125 186.11251831054688 431544.0 187.65577697753906 29569.814453125 208.10833740234375 231538.4375 217.10848999023438 35540.31640625 227.15045166015625 648539.75 228.1343536376953 313277.5 245.15243530273438 43240.12109375 245.16102600097656 2817303.5 272.11083984375 28875.294921875 287.7582702636719 35545.6640625 303.6168212890625 31307.71484375 322.1868896484375 43256.5703125 347.1837158203125 38177.7109375 361.2756652832031 36553.3203125 364.2094421386719 178301.578125 365.1932678222656 384452.4375 382.219970703125 7616352.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCU PEPMASS=382.21975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCU SCANS=14294 ADDUCT=[M+H]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-03l0-4925000000-4f3b8375c75dbc58ccfe MS2_EXPLAINED_INTENSITY=0.7092 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.25620651245117 2482.1748046875 55.029083251953125 2816.919921875 55.67591857910156 3141.65283203125 55.93759536743164 3068.747314453125 60.0556755065918 10658.6689453125 64.78486633300781 2705.19091796875 67.86143493652344 3037.248046875 70.06517028808594 81555.921875 71.04914855957031 8731.1943359375 72.08085632324219 20405.58203125 74.6996841430664 2959.680419921875 81.04470825195312 3279.9267578125 81.44523620605469 3013.087158203125 83.06039428710938 5322.07666015625 85.65438842773438 2717.536376953125 88.07572174072266 11423.666015625 88.66008758544922 2941.442626953125 93.0447998046875 6373.51953125 95.06046295166016 18800.796875 97.07606506347656 7891.05859375 110.0714111328125 172486.375 110.31324768066406 2950.549072265625 112.0870590209961 25255.04296875 113.07125854492188 3912.765625 114.10264587402344 11635.9951171875 115.08676147460938 19644.46875 116.07074737548828 18305.080078125 117.0965576171875 2814.027587890625 117.12244415283203 3001.65234375 122.56632995605469 2652.8837890625 130.09754943847656 11871.1982421875 155.17112731933594 3299.88525390625 156.07687377929688 23996.30859375 158.0924072265625 20309.130859375 164.92063903808594 4537.48779296875 175.11911010742188 26973.19921875 180.11328125 7629.07080078125 185.12869262695312 5253.447265625 185.77554321289062 2971.225830078125 186.11256408691406 8201.5830078125 207.46282958984375 3568.109375 219.93641662597656 2719.075439453125 227.150634765625 18539.490234375 227.56790161132812 2789.506103515625 228.1343994140625 10179.2890625 245.1610565185547 66424.6640625 252.78652954101562 2857.425048828125 291.88848876953125 2610.048828125 307.38055419921875 2936.19287109375 308.5205993652344 3415.39453125 340.1473388671875 3511.364501953125 364.2095031738281 6607.31396484375 365.1941223144531 5044.58056640625 380.7454833984375 3146.7958984375 382.22003173828125 186396.671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCV PEPMASS=346.197266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-His (known isomers: 3; isobaric peaks in run: 0) [M+H-2H2O]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H27N7O4/c1-2-4-13(24)22-11(5-3-6-20-16(17)18)14(25)23-12(15(26)27)7-10-8-19-9-21-10/h8-9,11-12H,2-7H2,1H3,(H,19,21)(H,22,24)(H,23,25)(H,26,27)(H4,17,18,20)/t11-,12-/m0/s1 INCHIAUX=OLCMRYNOTBFIFJ-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCV SCANS=689 ADDUCT=[M+H-2H2O]+ EXACTMASS=381.21245 FORMULA=C16H27N7O4 SPLASH=splash10-0032-8913000000-7fa40530e37348c88df9 MS2_EXPLAINED_INTENSITY=0.7776 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.946075439453125 38081.125 51.27729797363281 34543.88671875 52.72477722167969 33092.25390625 53.31432342529297 38510.83984375 54.1898307800293 36519.4609375 56.04955291748047 340907.03125 57.8038444519043 36731.765625 60.05567169189453 292398.59375 67.05426788330078 62722.296875 67.50511169433594 36634.421875 69.06993865966797 109571.5859375 70.06517791748047 2940623.5 71.0491943359375 685694.375 72.08084106445312 456066.5 74.0600814819336 1274962.625 77.88980102539062 41847.62109375 79.6500244140625 36189.828125 80.84503936767578 36070.08203125 83.06044006347656 250612.5625 84.04442596435547 2907135.75 84.08080291748047 7520978.5 85.04779052734375 130201.96875 85.06480407714844 49866.05859375 85.07601165771484 44763.97265625 85.08417510986328 526573.75 85.23371887207031 35687.01953125 88.07572937011719 1146761.375 89.07909393310547 49489.53125 91.4248046875 37625.2109375 92.23979949951172 44358.0 95.06045532226562 516879.25 96.48601531982422 41320.40234375 97.076171875 181500.53125 98.09642028808594 52117.66796875 101.07098388671875 195308.28125 101.10743713378906 151944.09375 102.05504608154297 1487372.75 107.42869567871094 34587.4921875 111.09175872802734 80788.671875 112.07585144042969 168046.59375 112.08702850341797 865365.125 113.07102966308594 162000.296875 114.1026382446289 331845.90625 114.57038116455078 36505.38671875 115.08676147460938 687248.0625 116.07071685791016 513596.25 120.06555938720703 167933.90625 126.09147644042969 74475.8515625 128.0704803466797 48937.96875 129.06585693359375 55352.5234375 129.10238647460938 6501324.0 130.05001831054688 686841.5625 130.08639526367188 618972.3125 130.09738159179688 180380.828125 130.10572814941406 421175.75 131.05345153808594 99211.9765625 131.58834838867188 37403.87109375 144.10202026367188 145085.53125 147.0765380859375 825757.8125 147.1129150390625 801680.375 148.06053161621094 113443.3359375 148.0799102783203 89880.953125 148.116455078125 45131.7421875 150.3900604248047 39044.84375 154.0863494873047 130752.7578125 154.12281799316406 83309.0703125 157.10842895507812 57120.60546875 158.09251403808594 723601.25 167.1180419921875 65587.3359375 167.81924438476562 39576.890625 171.1129608154297 119858.3046875 172.09683227539062 132514.234375 174.0862579345703 44669.92578125 175.1190948486328 909616.75 181.13369750976562 437169.9375 182.12904357910156 63051.6484375 185.12867736816406 158541.75 186.11253356933594 250731.6875 199.1078643798828 404877.40625 199.1442413330078 1963409.625 199.15020751953125 70409.390625 200.0919647216797 207767.4375 200.14747619628906 184188.953125 204.85606384277344 37111.0625 210.12364196777344 271768.03125 217.15512084960938 73789.75 224.103515625 45489.15625 227.15037536621094 354835.15625 228.1344451904297 161116.03125 241.12948608398438 53416.3671875 245.16102600097656 1310774.5 258.14520263671875 56786.6171875 258.1563415527344 54584.96875 259.0996398925781 41083.16796875 259.1406555175781 79022.765625 266.3511962890625 43373.2890625 276.1558532714844 59150.234375 282.8641662597656 41296.5703125 284.2079162597656 66731.6328125 302.1824035644531 59468.87109375 304.1871643066406 48029.6328125 311.1717224121094 72045.7421875 326.6328125 38176.69921875 328.1872253417969 84823.140625 328.19805908203125 82615.0234375 329.1717224121094 39391.99609375 346.1971130371094 1765676.75 346.208984375 6247966.5 346.23638916015625 167674.84375 346.2529296875 55371.38671875 357.1142578125 36703.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCW PEPMASS=358.244777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Arg-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N5O4/c1-4-7-12(22)20-11(8-6-9-19-16(17)18)14(23)21-13(15(24)25)10(3)5-2/h10-11,13H,4-9H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/t10-,11-,13-/m0/s1 INCHIAUX=XGJMXNGUWOQVFF-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCW SCANS=697 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-0a4r-9637000000-5171531a2bbc64463bea MS2_EXPLAINED_INTENSITY=0.7002 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.22231674194336 71328.0390625 60.055694580078125 1103558.0 69.01911163330078 80586.5078125 69.07000732421875 219429.546875 70.065185546875 8989215.0 71.0491943359375 1024303.625 72.0808334350586 1017152.0 80.22407531738281 74554.765625 81.41136932373047 64696.1953125 82.72735595703125 67503.1953125 85.07621002197266 88014.96875 85.3078842163086 69773.578125 86.09648132324219 9431706.0 87.09178924560547 87505.6015625 88.07575988769531 2417158.25 88.07707214355469 49170.8359375 88.48974609375 66328.328125 95.0604476928711 1303394.375 97.0760726928711 797349.375 97.62625885009766 67571.4453125 98.06016540527344 292731.0625 103.3541030883789 73859.796875 110.0602035522461 87871.3125 110.0714111328125 657127.8125 111.0748062133789 229040.53125 112.08708190917969 2918467.0 113.07106018066406 651016.0625 114.10271453857422 948030.1875 115.08673095703125 2237453.25 116.07073211669922 1767099.5 122.96279907226562 63374.30078125 130.06524658203125 83742.9375 130.0976104736328 764740.75 132.1021270751953 267794.9375 133.0973358154297 77781.78125 140.0819854736328 200241.5 140.10704040527344 124796.3984375 142.12290954589844 157827.984375 148.7645721435547 75637.890625 155.00729370117188 71815.0390625 156.11355590820312 86506.6875 156.13844299316406 1032697.5 157.10853576660156 124395.734375 158.09251403808594 1801860.125 158.0966339111328 101379.3203125 159.0767364501953 90918.96875 166.12278747558594 104095.3515625 167.11805725097656 190983.125 169.115234375 74102.265625 175.11907958984375 3107721.25 175.1240692138672 90399.59375 181.1165771484375 82383.8125 182.12908935546875 481484.3125 183.14955139160156 152354.03125 184.1333770751953 505175.90625 185.1285400390625 593455.4375 186.11256408691406 735182.5 195.47039794921875 63600.01953125 197.41416931152344 66989.578125 208.10891723632812 74993.0078125 208.49290466308594 64169.0234375 209.11155700683594 208203.765625 210.12388610839844 660748.0625 225.17135620117188 187466.90625 227.15052795410156 749549.1875 228.1345672607422 845120.3125 228.17098999023438 145877.484375 232.0122833251953 59834.0390625 245.1610107421875 6599087.5 253.19151306152344 85378.640625 255.4999237060547 74107.265625 271.1766357421875 422223.59375 289.7799987792969 81218.7109375 299.19720458984375 119206.703125 337.3632507324219 69006.3828125 340.2342834472656 144777.296875 341.21807861328125 165569.671875 358.1764831542969 67505.2421875 358.2451477050781 23134590.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCX PEPMASS=373.255615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCX SCANS=847 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00di-6915000000-464d5758e85aed24aec1 MS2_EXPLAINED_INTENSITY=0.7543 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 98662.171875 60.055667877197266 462988.625 61.01066970825195 29439.4375 61.92745590209961 23607.79296875 64.390869140625 25579.23828125 65.97174835205078 31314.45703125 68.04949188232422 65675.265625 68.64486694335938 22354.759765625 69.06989288330078 33702.83203125 69.78846740722656 28090.52734375 70.06298065185547 42512.9140625 70.06513977050781 5126403.0 70.27220916748047 22032.955078125 71.04916381835938 415571.46875 71.75453186035156 24488.0703125 72.08079528808594 366937.46875 78.02031707763672 24670.701171875 80.04949951171875 23800.759765625 81.72538757324219 22074.099609375 82.0526351928711 27308.5390625 83.06037902832031 715781.4375 84.04306030273438 16983.1171875 84.04438018798828 1570018.125 84.08077239990234 2851539.0 85.02845001220703 25466.337890625 85.06478118896484 25019.67578125 85.07596588134766 52017.30078125 88.07569122314453 1164751.125 93.04473876953125 207320.1875 93.98438262939453 23271.314453125 94.3434066772461 23671.3828125 95.0604019165039 640457.9375 95.06229400634766 43678.203125 96.22265625 22467.669921875 97.07601165771484 332576.15625 98.06008911132812 179938.34375 99.09197998046875 22193.212890625 101.07100677490234 235117.25 101.10731506347656 60758.4609375 102.0550765991211 83447.90625 103.05437469482422 36312.2421875 107.60736083984375 24071.44140625 110.07132720947266 4665619.5 111.09172821044922 46168.15625 112.07588958740234 57695.453125 112.08697509765625 964142.6875 113.07099151611328 237670.96875 114.10265350341797 380006.34375 115.08405303955078 43830.890625 115.08666229248047 849691.3125 116.0706787109375 759356.6875 118.66885375976562 25209.5 120.08084106445312 1507909.25 128.08204650878906 27364.0546875 129.0659637451172 51988.7265625 129.10232543945312 1344755.0 130.0499267578125 553538.0 130.0863494873047 102605.1328125 130.09756469726562 438196.34375 133.09732055664062 44443.828125 136.07582092285156 26206.638671875 139.08668518066406 38004.44140625 140.0819854736328 154199.1875 140.10702514648438 563552.0625 140.2790985107422 24577.408203125 141.06597900390625 36889.5859375 147.07644653320312 394141.8125 147.11289978027344 81883.2421875 147.94895935058594 21241.830078125 151.40260314941406 23635.998046875 154.06121826171875 57255.75390625 154.12261962890625 43208.64453125 156.0767822265625 1639067.75 157.10850524902344 86662.25 158.09243774414062 608173.0625 167.11801147460938 85510.2421875 168.10194396972656 889545.6875 171.11282348632812 69907.2421875 175.1139373779297 50676.9296875 175.11898803710938 1551525.625 175.12396240234375 44277.40625 180.11317443847656 730758.8125 181.13345336914062 64869.83203125 182.12893676757812 101219.0625 185.12860107421875 229752.0 185.6302490234375 33220.8984375 186.1124725341797 246396.671875 190.122802734375 97437.8359375 199.10792541503906 191836.53125 199.1441192626953 67977.8125 208.1081085205078 938162.5625 210.12368774414062 43459.3671875 212.11814880371094 30999.353515625 218.11798095703125 26618.052734375 219.46762084960938 26601.302734375 224.10379028320312 33109.0625 227.10264587402344 57406.515625 227.15025329589844 570455.9375 228.1343536376953 193914.15625 245.160888671875 1729079.75 252.09828186035156 55129.0078125 257.1390075683594 29721.171875 269.1244201660156 70466.1953125 269.1499328613281 61046.86328125 271.1112365722656 29244.19140625 281.5467224121094 28381.015625 285.1351623535156 26340.822265625 286.1512451171875 71383.4453125 303.1453857421875 68468.453125 317.1533203125 110491.34375 328.1977844238281 54700.09375 337.23431396484375 29057.697265625 339.2037048339844 33266.99609375 355.1766052246094 70666.09375 355.2095031738281 54594.9375 355.24609375 47350.48828125 356.19317626953125 231545.90625 356.2290954589844 129020.75 372.9221496582031 23266.6796875 373.1876220703125 730815.25 373.2194519042969 5849962.0 373.25579833984375 4942721.0 374.2035827636719 84189.8046875 390.3945617675781 23653.736328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCY PEPMASS=373.255967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N6O4/c1-2-6-13(23)21-11(8-5-10-20-16(18)19)14(24)22-12(15(25)26)7-3-4-9-17/h11-12H,2-10,17H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t11-,12-/m0/s1 INCHIAUX=MNAIVFYPUNZSHY-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCY SCANS=14257 ADDUCT=[M+H]+ EXACTMASS=372.2485 FORMULA=C16H32N6O4 SPLASH=splash10-00di-9617000000-39cbcea2e41cda86f189 MS2_EXPLAINED_INTENSITY=0.652 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.30847930908203 2561.369873046875 54.948909759521484 2685.01123046875 58.284542083740234 2926.429931640625 60.055686950683594 14607.947265625 70.06517791748047 94349.7109375 71.04920196533203 9344.4189453125 72.0808334350586 11089.5439453125 72.48680877685547 2808.31103515625 72.51957702636719 2907.5654296875 75.40946197509766 2978.85107421875 77.3299331665039 2684.053466796875 78.85684967041016 2604.012451171875 83.08563232421875 2609.626220703125 83.71033477783203 2989.763427734375 84.04446411132812 4672.4462890625 84.0808334350586 124734.3125 85.61743927001953 3703.96240234375 88.07574462890625 9787.978515625 88.30631256103516 2687.39892578125 95.06035614013672 12924.333984375 97.07610321044922 4877.97802734375 100.0635986328125 2928.860107421875 108.09132385253906 2667.43603515625 108.93928527832031 2876.409912109375 110.0714111328125 15011.8857421875 110.18753814697266 3525.814453125 112.07577514648438 3753.09375 112.08702850341797 18490.884765625 113.071044921875 3565.522705078125 114.10264587402344 7855.10107421875 115.08674621582031 14310.3203125 116.07063293457031 16365.171875 120.08088684082031 5023.271484375 129.10240173339844 51875.46875 130.08645629882812 7454.0166015625 130.0976104736328 7626.4091796875 158.09249877929688 13715.609375 161.76222229003906 3101.875732421875 162.66514587402344 3985.28173828125 175.11907958984375 36800.96875 180.1130828857422 3394.47802734375 186.1126708984375 6349.291015625 188.57427978515625 2728.712158203125 208.10775756835938 5474.81298828125 211.47525024414062 2772.417236328125 227.1503143310547 3290.739013671875 228.13455200195312 4469.26416015625 245.1610107421875 50318.38671875 356.2291259765625 6537.00244140625 363.37884521484375 3136.720458984375 365.3382263183594 2609.567138671875 373.2216491699219 13369.404296875 373.24017333984375 6215.83349609375 373.25604248046875 224891.5625 375.47509765625 2677.776611328125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXCZ PEPMASS=376.201235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N5O4S/c1-3-5-12(21)19-10(6-4-8-18-15(16)17)13(22)20-11(14(23)24)7-9-25-2/h10-11H,3-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=VWACVCUONGEZFU-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXCZ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXCZ SCANS=1122 ADDUCT=[M+H]+ EXACTMASS=375.19403 FORMULA=C15H29N5O4S SPLASH=splash10-00b9-9747000000-dbc4c6fe6a8faaa29912 MS2_EXPLAINED_INTENSITY=0.718 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.0708122253418 8617.2275390625 51.52944564819336 9824.341796875 55.02912521362305 16276.7060546875 56.04954528808594 71851.7265625 60.05564498901367 57276.20703125 61.01068878173828 64526.53515625 66.65841674804688 9245.138671875 68.04955291748047 28760.63671875 70.06515502929688 1463201.75 71.0491714477539 223878.890625 71.06853485107422 9361.1650390625 72.08079528808594 139168.75 74.02366638183594 13877.3212890625 75.0263442993164 14589.458984375 80.0495376586914 9641.970703125 82.06504821777344 12384.12109375 84.04439544677734 43674.015625 84.080810546875 58503.73828125 85.07606506347656 21367.21875 87.02626037597656 8948.064453125 87.42649841308594 8756.107421875 88.07571411132812 376536.375 94.7416763305664 9434.3330078125 95.06041717529297 344966.125 96.04437255859375 10951.6064453125 97.07610321044922 115104.875 98.06005859375 41680.48828125 102.05500030517578 11780.5556640625 104.05290222167969 126436.984375 105.76293182373047 9385.4697265625 110.07133483886719 13110.029296875 112.08700561523438 516444.8125 113.07099151611328 64208.390625 114.10271453857422 114294.7578125 115.08667755126953 323627.625 116.07072448730469 135979.921875 129.1023712158203 52490.328125 130.09750366210938 76616.640625 131.77491760253906 10164.5107421875 133.03189086914062 90929.078125 133.03782653808594 7461.49853515625 139.12307739257812 20412.39453125 140.08189392089844 31463.50390625 140.10704040527344 30518.30859375 142.12306213378906 17121.951171875 150.0584259033203 121170.5078125 152.1181182861328 9764.673828125 153.10235595703125 38933.53125 157.1085205078125 11529.6123046875 158.09246826171875 197360.8125 167.1179962158203 36595.20703125 171.076904296875 12200.0009765625 175.11911010742188 129765.4765625 178.0590362548828 32459.314453125 178.09747314453125 11781.87109375 182.1289825439453 52270.08984375 184.0792694091797 14239.642578125 185.12860107421875 76881.703125 186.11257934570312 123448.0078125 195.12416076660156 12164.666015625 198.10581970214844 8893.6484375 199.14430236816406 9631.65234375 199.53981018066406 9297.1259765625 200.0921173095703 15750.01171875 201.10592651367188 14093.1826171875 206.39154052734375 8268.9833984375 210.12374877929688 125118.671875 221.12696838378906 8533.0400390625 227.150390625 202046.171875 227.1572265625 13333.861328125 228.13433837890625 83975.3515625 239.13690185546875 36747.60546875 241.68124389648438 8314.095703125 243.1280975341797 16717.29296875 245.16090393066406 865025.1875 246.1270751953125 15506.1162109375 249.39059448242188 8471.865234375 280.6303405761719 9398.779296875 287.6672668457031 8145.11962890625 289.1332702636719 56806.796875 303.1374206542969 22845.009765625 307.8929443359375 8408.447265625 317.1532287597656 31212.884765625 359.1751708984375 25551.63671875 376.1611633300781 12816.30078125 376.2015075683594 2623734.25 376.26239013671875 11565.90625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD0 PEPMASS=392.229241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O4/c1-2-7-16(25)23-14(10-6-11-22-19(20)21)17(26)24-15(18(27)28)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=ZIOPIMIMRSHMDY-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD0 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD0 SCANS=678 ADDUCT=[M+H]+ EXACTMASS=391.22195 FORMULA=C19H29N5O4 SPLASH=splash10-00dl-4915000000-a1fe37c235796504d17e MS2_EXPLAINED_INTENSITY=0.7156 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.02922821044922 53352.40234375 57.78709411621094 35678.36328125 60.05569839477539 708351.25 61.01066970825195 62685.17578125 62.93305587768555 36942.08203125 63.006507873535156 46017.0859375 67.55821990966797 36614.76171875 68.0495376586914 45562.9296875 68.94647216796875 38811.51171875 70.06517791748047 5561766.0 71.04920196533203 608087.625 72.08082580566406 633716.6875 85.07605743408203 107763.9453125 86.09645080566406 51097.52734375 87.05529022216797 120648.6875 88.03935241699219 205542.359375 88.07573699951172 1114076.125 91.05427551269531 127617.875 95.06044006347656 846618.6875 97.07611083984375 394589.125 98.06011199951172 149285.828125 103.0543441772461 222630.59375 104.05286407470703 82039.3828125 109.39408111572266 41263.390625 112.0870590209961 1786141.5 113.07112121582031 282824.03125 114.10271453857422 553962.5 115.08674621582031 1195520.75 115.08938598632812 50990.84375 116.07073211669922 890916.125 118.06521606445312 115060.7890625 120.08090209960938 8528902.0 122.938720703125 35679.890625 130.09767150878906 573408.5625 130.77117919921875 42395.80078125 131.04940795898438 64759.9375 133.03173828125 43641.2578125 140.08187866210938 123669.296875 140.10720825195312 59394.73828125 141.06600952148438 82837.3359375 142.12261962890625 37888.984375 144.0809326171875 62129.76171875 150.05845642089844 219628.359375 151.06155395507812 80864.5703125 157.1083984375 49173.2421875 158.092529296875 1161697.75 158.09664916992188 70057.5859375 163.35824584960938 39252.90234375 166.08645629882812 260552.3125 167.1181640625 65045.89453125 172.112060546875 39342.35546875 175.1190948486328 1787754.875 175.1240692138672 62035.53125 182.12884521484375 168422.125 185.092041015625 92592.0546875 185.12867736816406 258949.671875 185.94879150390625 45446.66796875 186.1126251220703 481599.71875 188.49354553222656 37727.08984375 190.0977325439453 79141.5625 190.12274169921875 356823.15625 204.7135772705078 35454.32421875 207.11305236816406 66596.0703125 209.16456604003906 42652.66796875 210.12393188476562 362351.875 217.13417053222656 41101.9609375 218.11788940429688 348563.5 223.91769409179688 37122.3515625 226.0659637451172 37920.67578125 227.1504364013672 612060.875 228.1343536376953 263378.875 242.1295623779297 34721.8203125 245.16098022460938 2196709.0 245.1691131591797 86398.9765625 246.11241149902344 37000.05859375 262.155029296875 45050.08984375 287.1761474609375 40894.19140625 288.1348876953125 40858.875 305.161376953125 140673.21875 313.6764221191406 36570.7734375 328.1982421875 69445.03125 333.18109130859375 82695.7578125 350.2071838378906 48516.546875 374.21905517578125 107428.546875 375.2027282714844 68002.609375 389.3829040527344 37734.671875 392.1959228515625 203075.9375 392.2294921875 12533652.0 393.232666015625 47084.72265625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD1 PEPMASS=346.208466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N5O5/c1-3-5-10(21)18-9(6-4-7-17-14(15)16)12(22)19-11(8(2)20)13(23)24/h8-9,11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,11+/m1/s1 INCHIAUX=YUKXPQXDHVZWLI-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD1 SCANS=674 ADDUCT=[M+H]+ EXACTMASS=345.20122 FORMULA=C14H27N5O5 SPLASH=splash10-003s-8913000000-1463fd690518e80602ee MS2_EXPLAINED_INTENSITY=0.8023 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.771060943603516 61074.57421875 56.0495491027832 497771.78125 59.95859909057617 55793.38671875 60.05567932128906 381014.59375 64.29650115966797 53640.69921875 69.06993865966797 172203.15625 70.0651626586914 3485091.0 71.04916381835938 714212.125 71.06858825683594 65499.87890625 71.97310638427734 59407.84375 72.0807876586914 446503.0625 73.08429718017578 63340.8203125 74.06007385253906 1587885.125 76.42738342285156 50839.9609375 80.77137756347656 57088.90625 83.06039428710938 445546.28125 84.0444107055664 4039284.25 84.0461196899414 59172.39453125 84.08079528808594 8777868.0 85.02848052978516 77380.90625 85.0477294921875 180177.578125 85.077880859375 51561.8359375 85.08417510986328 510240.15625 88.07571411132812 1490307.0 89.07901000976562 65353.484375 95.0604019165039 405494.6875 97.07606506347656 200592.28125 98.06005859375 90474.4765625 98.0965347290039 64315.33203125 101.07100677490234 231034.109375 101.10740661621094 181575.5 102.05502319335938 1797520.0 111.09181213378906 134743.28125 112.07577514648438 234416.546875 112.08699035644531 1051375.25 112.9411392211914 51164.41796875 113.07109069824219 186843.5 114.10279083251953 276352.34375 115.08667755126953 673275.625 115.60538482666016 54452.890625 116.07073211669922 749312.625 118.4013900756836 61750.6328125 120.06564331054688 215128.390625 120.95757293701172 57080.1484375 126.09146118164062 94124.7109375 129.06588745117188 70037.9296875 129.10235595703125 7326836.5 129.24290466308594 54983.7421875 130.0500030517578 838364.75 130.08639526367188 598829.8125 130.0974578857422 242468.9375 130.10572814941406 392606.75 131.05316162109375 118109.25 131.08961486816406 57062.3671875 138.38214111328125 51957.60546875 139.9370880126953 55131.6796875 140.08193969726562 79304.0078125 144.1019744873047 118338.2734375 147.07650756835938 1142224.5 147.1128387451172 978529.9375 148.06044006347656 158019.078125 148.0800018310547 146421.46875 148.11631774902344 93066.484375 154.0863800048828 96266.7265625 154.1227569580078 128138.2890625 155.55130004882812 65031.00390625 157.09722900390625 55067.9921875 158.09251403808594 809688.4375 167.11817932128906 53668.34765625 171.11288452148438 212045.125 172.09689331054688 230575.4375 175.1190185546875 930989.875 181.1337127685547 546751.5625 182.1289825439453 87032.5078125 185.12863159179688 82075.0234375 186.0629119873047 52799.7890625 186.1127471923828 239738.6875 186.29660034179688 57267.14453125 199.10789489746094 714988.1875 199.14422607421875 1812723.0 200.09178161621094 340297.96875 200.1112823486328 77572.984375 200.147705078125 171680.59375 210.1241455078125 177329.578125 217.15480041503906 62459.94140625 227.15032958984375 393435.09375 228.1345672607422 197388.734375 240.24806213378906 51176.5546875 245.16099548339844 1355065.0 258.1084899902344 57286.12890625 258.1454162597656 73462.296875 258.15716552734375 53237.390625 259.1402893066406 83173.421875 276.1559143066406 113095.59375 298.40557861328125 57323.3828125 302.18243408203125 75365.78125 303.9867858886719 52414.2578125 328.18701171875 114869.96875 328.19842529296875 156188.046875 329.18145751953125 62327.10546875 346.1971435546875 1848323.0 346.20904541015625 6724433.5 346.2363586425781 255244.34375 346.2530517578125 143918.859375 355.2126159667969 60299.4296875 366.90045166015625 57323.41796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD2 PEPMASS=328.197845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N5O5/c1-3-5-10(21)18-9(6-4-7-17-14(15)16)12(22)19-11(8(2)20)13(23)24/h8-9,11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,11+/m1/s1 INCHIAUX=YUKXPQXDHVZWLI-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD2 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD2 SCANS=1158 ADDUCT=[M-H2O+H]+ EXACTMASS=345.20122 FORMULA=C14H27N5O5 SPLASH=splash10-004i-8729000000-c23884d67197f7436c43 MS2_EXPLAINED_INTENSITY=0.6159 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.07990264892578 4763.85693359375 53.215965270996094 4616.79052734375 56.04955291748047 19512.0078125 57.371131896972656 5027.90869140625 58.06520080566406 5931.1630859375 60.05567169189453 19736.583984375 65.7745132446289 5098.39892578125 66.55313110351562 5400.84326171875 68.04949188232422 13167.7958984375 70.0651626586914 750410.25 70.7027816772461 4700.1650390625 71.04917907714844 163327.5625 71.52886199951172 4854.423828125 72.080810546875 50051.03515625 74.06008911132812 25168.498046875 74.1600112915039 4626.4296875 83.06036376953125 21487.23046875 84.04438781738281 12610.16015625 84.08074951171875 34332.4375 85.02840423583984 6938.27783203125 85.04779815673828 6732.8125 85.07598876953125 8774.7060546875 87.07899475097656 4905.8515625 87.09168243408203 5257.8056640625 88.07571411132812 348950.46875 88.54692077636719 4857.54638671875 93.0447998046875 8179.953125 94.04814910888672 7665.77978515625 95.0604248046875 218009.171875 95.2272720336914 4652.16552734375 96.06371307373047 24200.12890625 97.07606506347656 63252.6484375 98.06008911132812 22250.970703125 98.09644317626953 26360.1796875 102.05499267578125 19270.908203125 107.04920959472656 13781.3388671875 107.06427001953125 4389.05615234375 107.59468841552734 4761.82958984375 110.06888580322266 7989.71044921875 110.07138061523438 248862.28125 110.09645080566406 6951.64453125 111.06830596923828 13002.4716796875 111.0747299194336 120438.359375 112.0870132446289 276286.1875 113.07101440429688 37551.42578125 114.05529022216797 6962.12353515625 114.10257720947266 37584.015625 115.0866928100586 185001.625 124.11225128173828 4703.52734375 124.38731384277344 5525.14892578125 125.07108306884766 5357.4833984375 126.09149169921875 32658.416015625 127.08660888671875 9166.24609375 127.09477996826172 8724.51171875 129.10235595703125 14292.4892578125 130.0975799560547 39529.2734375 135.04019165039062 4188.9794921875 136.05081176757812 7549.43310546875 137.0901641845703 5513.2392578125 138.06619262695312 6699.48876953125 138.1026153564453 14956.5517578125 139.10598754882812 11540.6787109375 140.0819549560547 21166.318359375 140.1070556640625 16673.92578125 142.08631896972656 7374.1220703125 148.08717346191406 6280.3251953125 154.0862579345703 20560.921875 156.07684326171875 64820.5859375 157.07379150390625 7268.13232421875 157.08009338378906 29515.845703125 157.1083984375 5740.19970703125 158.0926055908203 15726.029296875 158.1177978515625 9621.564453125 158.86512756347656 4497.60400390625 166.13394165039062 11917.865234375 167.11802673339844 8708.1083984375 172.09683227539062 16003.92578125 173.10011291503906 9935.2880859375 181.09716796875 11742.7958984375 181.11659240722656 7644.34521484375 182.0811767578125 23062.02734375 182.0922393798828 5852.666015625 182.12889099121094 40465.59765625 183.0955352783203 11818.921875 185.12847900390625 11049.8916015625 193.10870361328125 7467.6552734375 196.10821533203125 8065.59716796875 198.1238250732422 44816.45703125 199.1080780029297 22065.185546875 205.0802764892578 6815.25439453125 209.11106872558594 6493.3798828125 210.12379455566406 130096.59375 213.1349334716797 6330.970703125 219.57266235351562 5097.34326171875 224.10328674316406 25601.44921875 227.15023803710938 45958.859375 240.11720275878906 9147.69140625 241.12966918945312 116468.9296875 258.1556701660156 7560.83935546875 259.2325744628906 4333.02685546875 264.1539001464844 11466.5517578125 266.1331481933594 19190.494140625 269.14984130859375 42373.7890625 284.17181396484375 14181.2392578125 292.14862060546875 10533.958984375 293.16064453125 7619.69921875 297.4063720703125 4739.1484375 310.15972900390625 165963.546875 310.18731689453125 20967.5078125 311.1712951660156 50723.90625 328.17138671875 16758.171875 328.1980895996094 1774469.0 329.12811279296875 7389.591796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD3 PEPMASS=408.224189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-2-4-16(26)23-14(5-3-10-22-19(20)21)17(27)24-15(18(28)29)11-12-6-8-13(25)9-7-12/h6-9,14-15,25H,2-5,10-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=FUXGTKQWLIIGME-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD3 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD3 SCANS=654 ADDUCT=[M+H]+ EXACTMASS=407.21687 FORMULA=C19H29N5O5 SPLASH=splash10-0a4r-5920600000-f78589a45c04eaf6b34a MS2_EXPLAINED_INTENSITY=0.6817 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.30222702026367 39745.1015625 55.79560852050781 42235.65625 56.134159088134766 43186.65234375 57.4271354675293 42108.9140625 60.05570983886719 764814.0 64.08584594726562 39511.765625 67.99005126953125 51131.21484375 68.1579360961914 46213.46875 70.06338500976562 57845.01171875 70.06519317626953 4599504.0 71.04920959472656 468132.15625 72.08084106445312 521438.0 74.25000762939453 42723.63671875 78.04753112792969 45922.1484375 84.04447937011719 63545.421875 85.04766845703125 42349.8984375 88.07575988769531 853291.0625 88.80439758300781 38725.1171875 89.96143341064453 38874.6953125 90.72203063964844 38286.0390625 91.05430603027344 785572.5 91.15605926513672 42896.703125 95.06046295166016 697531.875 97.076171875 270056.6875 97.93302917480469 40273.05078125 98.0602035522461 117348.3984375 99.29300689697266 40602.74609375 103.40862274169922 45599.84765625 107.04931640625 109791.8125 111.94049072265625 45681.75390625 112.0870590209961 1153447.75 113.0710678100586 172415.3125 114.10272216796875 397207.03125 115.08674621582031 835187.0625 116.07077026367188 802601.375 118.06541442871094 70627.171875 119.04931640625 893657.25 123.04427337646484 103901.3046875 130.0977020263672 519608.8125 136.0758514404297 7993155.0 139.0861358642578 50713.30078125 140.08203125 121739.90625 140.1073760986328 69111.4921875 140.3313751220703 41796.9140625 147.4291534423828 54123.55859375 157.1087646484375 54851.78125 158.092529296875 944083.625 160.0489044189453 43700.421875 165.05471801757812 143797.03125 167.9598388671875 44685.23828125 175.1190948486328 1814403.25 182.08145141601562 175578.265625 185.1286163330078 212744.40625 186.11279296875 306366.46875 206.092529296875 53430.8828125 206.11782836914062 556349.9375 210.1239013671875 189797.671875 226.258056640625 43613.1171875 227.15057373046875 459021.9375 228.13430786132812 159489.328125 234.1126251220703 396930.0625 245.1610565185547 1868484.375 245.1690673828125 93971.8203125 248.06033325195312 38916.91796875 271.8340148925781 47506.59765625 306.60992431640625 46925.3671875 321.1561279296875 82682.703125 390.21405029296875 78255.1015625 391.19781494140625 94428.953125 397.1636657714844 51241.7265625 408.2244567871094 12812836.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD4 PEPMASS=344.229218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Arg-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O4/c1-4-6-11(21)19-10(7-5-8-18-15(16)17)13(22)20-12(9(2)3)14(23)24/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=IQQBNAXLHXZBDV-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD4 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD4 SCANS=668 ADDUCT=[M+H]+ EXACTMASS=343.22195 FORMULA=C15H29N5O4 SPLASH=splash10-006x-9637000000-0f93ba49ef96059280d1 MS2_EXPLAINED_INTENSITY=0.6856 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.87398147583008 42521.76953125 52.57489776611328 35115.6015625 54.611751556396484 38561.09765625 55.05427932739258 294578.21875 60.048709869384766 36654.88671875 60.055686950683594 698354.6875 64.35806274414062 43602.12890625 65.97106170654297 38217.53515625 66.93787384033203 35272.17578125 68.04951477050781 70265.0390625 68.2415542602539 35821.87890625 68.77580261230469 36324.48828125 70.06517028808594 5629022.0 71.04917907714844 822484.5 72.07894897460938 51816.7265625 72.0792007446289 64462.3125 72.08081817626953 5917559.0 74.41473388671875 38791.046875 76.22525024414062 38224.16796875 77.68262481689453 41009.3828125 82.31017303466797 40187.96875 84.0444107055664 69700.21875 84.08087921142578 175088.984375 88.07572174072266 1558196.125 91.56588745117188 34164.6953125 93.1265869140625 39566.7890625 95.0604476928711 1004690.3125 97.07609558105469 352930.3125 98.06005096435547 200268.0 98.09639739990234 60865.44140625 99.98627471923828 38272.328125 107.88529205322266 37313.72265625 112.0870361328125 1862456.875 113.07109069824219 389034.09375 114.10272979736328 558781.9375 115.08671569824219 1235585.0 116.07073974609375 1149115.25 118.08636474609375 234279.34375 124.11212921142578 46189.09765625 128.4618377685547 40550.30859375 129.10243225097656 147613.546875 130.0976104736328 550249.625 133.09725952148438 67434.0234375 135.35067749023438 46489.83984375 140.0820770263672 154710.328125 140.1070556640625 102676.5859375 142.09751892089844 63105.29296875 142.1227569580078 701213.6875 143.62811279296875 38310.1328125 147.0765380859375 46489.23046875 157.1084747314453 51035.359375 158.09251403808594 1139957.375 158.1177978515625 68386.609375 165.65615844726562 46081.9375 167.11807250976562 154682.28125 169.13368225097656 64125.33984375 170.11769104003906 383117.375 175.11907958984375 1770467.125 182.1287841796875 249686.0625 185.12875366210938 219298.5 186.1125030517578 540349.0625 194.12918090820312 50185.3125 197.00277709960938 41086.16796875 198.1126708984375 39959.234375 198.89743041992188 38852.265625 199.1552734375 48558.31640625 210.12387084960938 482797.46875 211.1558380126953 82491.046875 214.1552276611328 48728.85546875 227.15048217773438 552232.125 228.13414001464844 303602.65625 239.17578125 46672.90625 240.13418579101562 53989.6640625 245.15220642089844 78856.9140625 245.16098022460938 4517438.5 257.1611328125 250115.21875 260.3259582519531 37773.65234375 285.18121337890625 78392.234375 326.2190856933594 97420.0859375 327.20343017578125 74602.5546875 344.20196533203125 85553.3671875 344.21820068359375 199616.296875 344.2294616699219 14893182.0 344.2523498535156 65401.546875 344.25579833984375 55433.2265625 346.3276062011719 39368.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD5 PEPMASS=340.161605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Asn-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H21N5O5/c1-2-3-12(21)18-9(5-11(15)20)13(22)19-10(14(23)24)4-8-6-16-7-17-8/h6-7,9-10H,2-5H2,1H3,(H2,15,20)(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=YRAUCFVKPALILF-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD5 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD5 SCANS=658 ADDUCT=[M+H]+ EXACTMASS=339.15427 FORMULA=C14H21N5O5 SPLASH=splash10-08fr-2911000000-af509d27f9c60350498e MS2_EXPLAINED_INTENSITY=0.8908 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.825416564941406 24272.314453125 56.04962921142578 25277.96875 61.48963928222656 23133.1484375 67.63959503173828 26748.19921875 68.74539184570312 26465.193359375 70.02880096435547 165922.875 71.04817962646484 30790.142578125 71.04924011230469 179258.171875 72.00952911376953 22852.861328125 76.33391571044922 25470.39453125 81.04478454589844 85668.671875 83.06043243408203 579539.1875 83.51243591308594 23816.662109375 86.09638977050781 36813.015625 87.05535125732422 1368833.375 88.03936004638672 156423.109375 88.07584381103516 27278.150390625 90.40432739257812 23274.0625 93.04481506347656 302307.125 94.6148452758789 25906.345703125 95.06045532226562 577654.6875 104.7037353515625 23415.32421875 108.05565643310547 48112.87109375 110.07139587402344 8818635.0 110.07588958740234 39486.65625 110.07642364501953 38909.4765625 111.05543518066406 60798.73046875 111.07481384277344 107006.1015625 112.07211303710938 22425.9921875 112.77476501464844 26727.53515625 114.01200866699219 25982.58203125 115.05054473876953 37037.515625 115.72294616699219 21923.484375 116.68583679199219 22545.666015625 119.25166320800781 25105.458984375 122.07145690917969 46754.73046875 127.15874481201172 21968.3203125 136.05081176757812 166409.203125 136.08697509765625 62435.98828125 138.06625366210938 47749.21484375 150.50192260742188 25802.4140625 155.77273559570312 28559.462890625 156.07688903808594 3601844.75 157.09750366210938 63379.49609375 162.0662384033203 89823.296875 165.07740783691406 80630.0234375 166.06134033203125 43582.78515625 167.09303283691406 27855.146484375 172.05072021484375 52603.921875 180.11334228515625 937630.625 180.1185302734375 42693.95703125 185.09217834472656 178694.546875 189.07716369628906 41237.7890625 190.061279296875 504894.65625 191.09320068359375 34479.08203125 192.0774688720703 41252.69921875 201.11859130859375 24035.939453125 207.0879364013672 369079.3125 208.1082763671875 1587032.5 209.11135864257812 29984.52734375 213.09823608398438 35237.15234375 217.07217407226562 35199.94921875 221.0900115966797 32345.677734375 225.09877014160156 32900.24609375 226.11895751953125 63062.70703125 229.54708862304688 25773.166015625 235.0828094482422 195487.109375 236.06671142578125 195818.84375 252.09616088867188 27213.068359375 252.10952758789062 77144.515625 253.09347534179688 186016.453125 270.1197814941406 91424.2421875 277.1297607421875 72363.0859375 278.16168212890625 63854.22265625 293.2465515136719 25091.736328125 293.4287109375 23438.37890625 304.1405029296875 29827.56640625 305.1247863769531 45298.7578125 316.65557861328125 23557.623046875 322.1513366699219 470000.90625 323.1352233886719 702754.75 339.4542541503906 34987.01953125 340.1484069824219 166619.75 340.1617431640625 1560633.125 340.1819763183594 157067.390625 340.2061767578125 26480.94921875 341.1456298828125 39359.5078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD6 PEPMASS=331.197636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H26N4O5/c1-2-5-12(20)17-10(8-11(16)19)13(21)18-9(14(22)23)6-3-4-7-15/h9-10H,2-8,15H2,1H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=AYVLCETVEAODDH-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD6 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD6 SCANS=642 ADDUCT=[M+H]+ EXACTMASS=330.19032 FORMULA=C14H26N4O5 SPLASH=splash10-003r-7901000000-37448f7d0543a95490bc MS2_EXPLAINED_INTENSITY=0.8939 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.252471923828125 38265.3125 55.7825813293457 38196.3671875 56.04957580566406 135269.078125 56.066585540771484 46680.27734375 56.40665817260742 38322.640625 56.763057708740234 43433.7890625 56.806129455566406 38192.35546875 60.67738342285156 41775.37109375 62.54685974121094 38871.85546875 69.06995391845703 208075.671875 70.02883911132812 415145.25 70.06523895263672 287022.125 71.0492172241211 604017.875 73.62354278564453 43881.2421875 74.02371978759766 127333.3203125 76.4703140258789 39542.51171875 77.21212768554688 38928.43359375 78.61871337890625 40394.92578125 80.54824829101562 47040.0703125 83.06044006347656 75579.640625 84.04442596435547 770592.1875 84.080810546875 13330908.0 84.08413696289062 59498.98828125 85.06489562988281 99987.0078125 87.05534362792969 4022158.75 88.03936767578125 920548.8125 88.07575225830078 368712.78125 92.60590362548828 40794.0 94.0653305053711 63354.84765625 94.07176971435547 52756.24609375 97.06879425048828 44393.60546875 98.02375793457031 108862.421875 101.07099914550781 89400.0078125 101.10746765136719 343491.21875 102.0550537109375 74958.515625 108.1478500366211 41536.15625 111.0917739868164 221520.4375 112.0758056640625 415455.3125 115.05039978027344 245856.734375 121.10176086425781 49701.41015625 129.10238647460938 12454012.0 129.108642578125 55750.11328125 130.05006408691406 328518.0 130.08639526367188 1424295.625 133.06089782714844 540657.0 139.08670043945312 142817.4375 147.07655334472656 464867.78125 147.11293029785156 2386467.5 154.12274169921875 292627.40625 157.09730529785156 369874.6875 158.0813751220703 57607.16796875 163.08680725097656 42558.16015625 164.0707244873047 42458.26171875 167.08175659179688 91915.28125 180.11276245117188 49112.078125 181.1337432861328 774660.4375 184.1082000732422 97503.4921875 185.0922088623047 1005499.75 186.075927734375 53303.87109375 198.12384033203125 67244.984375 199.10784912109375 228227.046875 199.144287109375 3260972.0 208.108154296875 73985.1640625 209.09228515625 261535.203125 217.15481567382812 152560.546875 226.11888122558594 376025.65625 244.12916564941406 84516.234375 245.2582550048828 44466.33203125 261.1563720703125 208867.4375 269.1133117675781 126570.4453125 289.72467041015625 46501.5078125 295.17596435546875 65144.15625 296.1610107421875 232189.484375 313.1878662109375 239631.3125 314.1715087890625 351179.59375 331.19793701171875 4745229.5 331.2161560058594 61902.34765625 332.19207763671875 84721.2734375 342.7864074707031 46263.8125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD7 PEPMASS=389.181983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Asn-Trp (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N4O5/c1-2-5-17(25)22-14(9-16(20)24)18(26)23-15(19(27)28)8-11-10-21-13-7-4-3-6-12(11)13/h3-4,6-7,10,14-15,21H,2,5,8-9H2,1H3,(H2,20,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=SENGMMXCPVLEAF-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD7 SCANS=659 ADDUCT=[M+H]+ EXACTMASS=388.17467 FORMULA=C19H24N4O5 SPLASH=splash10-08g0-1901000000-124e4d5edd275b1886fa MS2_EXPLAINED_INTENSITY=0.913 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.485050201416016 36780.07421875 50.651512145996094 33939.39453125 51.76355743408203 33380.84375 52.125701904296875 37993.703125 52.369422912597656 36457.26953125 56.04960250854492 47044.41015625 68.04952239990234 65883.703125 71.04923248291016 145885.4375 78.26834869384766 35837.08203125 78.34284973144531 35264.22265625 81.0447769165039 141430.9375 82.0527572631836 96170.234375 83.05895233154297 74202.78125 83.06043243408203 1026533.8125 85.73497009277344 42816.98046875 87.055419921875 46855.0390625 91.05429077148438 931790.3125 92.99711608886719 40081.84375 93.04476928710938 699208.0625 95.06045532226562 906533.375 100.81138610839844 46675.48828125 106.85884857177734 37966.53125 107.04920196533203 61225.671875 107.3033447265625 37121.359375 110.06643676757812 66573.9140625 110.07135772705078 14918152.0 110.07614135742188 32800.2578125 110.07783508300781 59831.83203125 111.05545806884766 87344.65625 112.08714294433594 43326.703125 114.5638656616211 36712.75 118.06523132324219 65378.87890625 119.04925537109375 848655.875 120.17896270751953 34957.03125 127.08679962158203 61601.66796875 136.0758514404297 5671537.0 138.0664520263672 56230.65234375 156.07687377929688 8417922.0 166.06118774414062 48789.125 180.11329650878906 1481661.0 181.07138061523438 39374.5234375 185.2078399658203 38618.20703125 189.7457733154297 36177.1875 193.59323120117188 37892.640625 206.1177215576172 529289.8125 208.10826110839844 2229013.75 214.2672882080078 40389.7890625 226.11924743652344 44655.36328125 228.11325073242188 70343.5625 232.0546417236328 36121.21875 234.11270141601562 140666.6875 273.1349182128906 53849.5 284.1027526855469 88098.3046875 301.1294860839844 116140.203125 319.14031982421875 262724.6875 371.17138671875 335731.375 373.5708923339844 38847.5625 389.1823425292969 2847972.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD8 PEPMASS=355.161133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Glu-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H22N4O6/c1-2-3-12(20)18-10(4-5-13(21)22)14(23)19-11(15(24)25)6-9-7-16-8-17-9/h7-8,10-11H,2-6H2,1H3,(H,16,17)(H,18,20)(H,19,23)(H,21,22)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=SXDYQNJQSGAWLN-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD8 SCANS=904 ADDUCT=[M+H]+ EXACTMASS=354.15393 FORMULA=C15H22N4O6 SPLASH=splash10-08fr-2911000000-920ee47aa0cfab21be22 MS2_EXPLAINED_INTENSITY=0.7618 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.88325119018555 8899.8447265625 53.58255386352539 7994.4326171875 54.513580322265625 8727.623046875 55.0499153137207 7949.70263671875 55.2478141784668 9816.5888671875 55.5836296081543 8522.255859375 56.049556732177734 62407.51953125 62.70028305053711 8920.76171875 68.04952239990234 29181.123046875 69.06996154785156 12334.962890625 70.01409149169922 8147.642578125 70.06511688232422 26295.43359375 71.04920196533203 72496.9765625 81.04473876953125 37041.5625 82.05265808105469 24353.23046875 83.06041717529297 446787.0 83.06201934814453 18519.890625 84.04443359375 742477.75 84.04613494873047 18020.8515625 84.05738830566406 10424.3134765625 84.06379699707031 78694.0078125 84.08081817626953 722500.9375 84.08230590820312 9928.7421875 85.02835083007812 25943.92578125 85.04780578613281 69047.828125 85.07782745361328 15743.5146484375 85.08417510986328 269712.84375 85.08682250976562 10143.8701171875 88.07572174072266 93658.7265625 89.07903289794922 27753.765625 90.96478271484375 8380.599609375 93.04479217529297 257508.671875 93.72345733642578 8023.93408203125 94.04808807373047 34867.24609375 95.04935455322266 9064.2568359375 95.06044006347656 318537.53125 95.45307922363281 8467.234375 95.72712707519531 8236.716796875 96.06385040283203 53374.6328125 97.99645233154297 8704.1650390625 100.34217834472656 8629.0791015625 101.0710220336914 24210.65625 102.0550537109375 470191.375 107.09227752685547 8273.720703125 110.0413589477539 10625.5068359375 110.07128143310547 5156591.5 110.07632446289062 18219.232421875 111.05534362792969 36323.6328125 111.06616973876953 16110.05078125 111.06842803955078 233441.046875 111.07476043701172 963230.25 111.07721710205078 21760.306640625 112.07576751708984 14916.48046875 114.70694732666016 7866.353515625 116.34037780761719 8131.3515625 120.03913879394531 9931.71875 129.1024169921875 280774.65625 130.0500030517578 25735.962890625 130.09927368164062 26438.513671875 130.10574340820312 142748.875 130.10855102539062 7237.60400390625 136.0758056640625 14908.6796875 138.06634521484375 11051.2763671875 139.08668518066406 10515.7880859375 146.9794921875 9180.517578125 147.11289978027344 17960.595703125 148.13189697265625 9216.9765625 150.7782745361328 7780.037109375 156.07684326171875 2557797.75 156.08514404296875 13092.07421875 157.07423400878906 107372.6640625 157.08021545410156 715437.4375 166.061279296875 12160.15234375 171.11309814453125 10102.513671875 172.09686279296875 21250.65234375 176.08184814453125 48147.58203125 177.08555603027344 9555.1708984375 177.12173461914062 14600.6376953125 180.11326599121094 554057.0 180.11837768554688 18903.81640625 181.1115264892578 15498.7578125 181.1166229248047 153703.0 182.13722229003906 15269.578125 194.0926513671875 18227.88671875 199.1079559326172 38075.55078125 199.14430236816406 29511.365234375 200.09207153320312 51474.6796875 200.1112060546875 32909.5 200.14724731445312 13690.8642578125 204.0766143798828 11506.9345703125 204.43055725097656 9712.875 208.1082305908203 894133.75 209.10537719726562 26866.736328125 209.1115264892578 319847.15625 221.10353088378906 47749.4375 226.11878967285156 28542.396484375 227.1222381591797 10581.9423828125 231.1243896484375 11512.671875 232.1277313232422 38562.1796875 249.0982666015625 32487.591796875 250.10182189941406 15033.2822265625 267.10882568359375 49362.953125 268.11248779296875 10194.4853515625 285.1197509765625 64400.44140625 286.6387634277344 10712.345703125 319.14044189453125 12496.1279296875 319.1964111328125 34322.8203125 325.8901672363281 10001.5673828125 332.5413513183594 9703.822265625 337.1510009765625 89273.4296875 337.1703796386719 20571.765625 337.20745849609375 46981.7578125 338.154296875 23801.5078125 355.1618957519531 710847.5625 355.1807861328125 160721.609375 355.19464111328125 15148.998046875 355.197021484375 16794.947265625 355.2176208496094 538055.1875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXD9 PEPMASS=354.177153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H23N5O5/c1-2-3-13(22)19-10(4-5-12(16)21)14(23)20-11(15(24)25)6-9-7-17-8-18-9/h7-8,10-11H,2-6H2,1H3,(H2,16,21)(H,17,18)(H,19,22)(H,20,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=QDGPWAODYCKGFM-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXD9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXD9 SCANS=647 ADDUCT=[M+H]+ EXACTMASS=353.16992 FORMULA=C15H23N5O5 SPLASH=splash10-08fr-3911000000-511245784f794190acd3 MS2_EXPLAINED_INTENSITY=0.9078 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049564361572266 203083.53125 58.732975006103516 52614.03125 59.46141815185547 59149.26171875 61.66661071777344 51287.36328125 65.67069244384766 54441.91015625 66.24417114257812 50888.1015625 67.60310363769531 54259.15234375 67.9958267211914 70395.546875 68.41292572021484 50685.1953125 69.77764129638672 52714.796875 70.35823059082031 53499.24609375 71.04922485351562 280188.15625 72.51142883300781 58275.5 79.67288970947266 54874.3046875 80.79407501220703 56770.30078125 81.04476928710938 156664.546875 82.0526351928711 113389.59375 83.0604248046875 2802730.25 84.04443359375 5789251.0 84.04592895507812 55110.94921875 84.08082580566406 2420531.75 85.02835845947266 131462.421875 88.07575225830078 3061968.75 88.07723999023438 33791.375 88.07759857177734 66226.578125 93.04479217529297 1041284.625 95.06045532226562 1398273.5 96.69347381591797 51273.88671875 98.45634460449219 54286.4453125 101.07101440429688 528742.9375 102.05502319335938 189928.84375 104.6030502319336 51032.171875 108.31031036376953 55540.05859375 110.06510925292969 52910.1015625 110.06615447998047 87425.6484375 110.07134246826172 25514870.0 110.0762710571289 109564.3828125 111.05533599853516 125503.5390625 112.08696746826172 114705.3828125 126.09146881103516 89764.2578125 129.06588745117188 301399.84375 129.10238647460938 1412063.75 130.0500030517578 606803.0 136.60928344726562 60094.40234375 139.0866241455078 69051.21875 147.0765838623047 219648.9375 155.09278869628906 130932.03125 156.0768585205078 14435286.0 171.1129913330078 426739.25 176.0819854736328 418877.8125 180.11329650878906 3261297.75 181.13369750976562 103459.84375 197.05487060546875 53199.953125 199.10791015625 1182303.125 199.14434814453125 91148.6171875 202.59373474121094 61349.921875 208.10824584960938 5925721.5 220.11952209472656 164127.453125 221.1035919189453 363564.21875 226.11878967285156 134035.28125 230.54705810546875 55108.86328125 231.12405395507812 150983.203125 248.1143798828125 131772.109375 249.09848022460938 385925.5625 266.1250305175781 147325.515625 266.49725341796875 60515.51953125 267.1090087890625 203782.390625 284.13580322265625 121814.9375 284.1717834472656 61416.09765625 315.3760681152344 61228.71484375 318.1928405761719 101835.9765625 329.6992492675781 61058.703125 336.1662292480469 404106.15625 336.2033386230469 157328.203125 337.1509704589844 437328.78125 354.12713623046875 109975.9296875 354.1650085449219 136378.03125 354.1773986816406 3874647.5 354.2138977050781 1520883.375 356.3582458496094 55057.640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDA PEPMASS=345.21313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gln-Lys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H28N4O5/c1-2-5-13(21)18-10(7-8-12(17)20)14(22)19-11(15(23)24)6-3-4-9-16/h10-11H,2-9,16H2,1H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=FWLCSKZMWDTNIN-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDA SCANS=646 ADDUCT=[M+H]+ EXACTMASS=344.20597 FORMULA=C15H28N4O5 SPLASH=splash10-003s-7912000000-bca603ef21fe80daa99e MS2_EXPLAINED_INTENSITY=0.8165 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.50709915161133 106975.0625 55.05435562133789 137948.171875 56.04955291748047 738913.125 56.729347229003906 109710.96875 57.79098129272461 134774.5 60.05569076538086 453739.84375 60.38689041137695 108096.78125 67.05426788330078 237506.578125 69.06999206542969 269552.15625 69.41134643554688 112974.125 70.06517791748047 5630379.5 71.0491943359375 1694092.625 71.51289367675781 112745.921875 72.080810546875 600042.4375 73.9992446899414 113426.65625 74.0600814819336 2057758.25 79.72601318359375 131736.28125 83.06040954589844 410878.3125 84.04442596435547 5560877.5 84.080810546875 21919430.0 85.04779052734375 460004.53125 85.08419036865234 1555720.375 86.41236114501953 127135.3359375 88.07575225830078 1971788.875 89.07903289794922 174265.9375 95.06045532226562 790344.5625 97.07614135742188 411943.25 99.2832260131836 113099.7421875 101.07099151611328 380861.15625 101.107421875 395559.65625 102.05504608154297 3686713.25 102.99481964111328 105942.1875 108.10064697265625 116862.7265625 109.8314208984375 110172.0390625 111.09178161621094 282342.4375 112.07583618164062 853775.6875 112.08707427978516 1733825.5 113.07108306884766 222216.609375 114.1026611328125 288132.8125 115.08670806884766 1187163.5 116.07073211669922 885430.1875 120.06566619873047 304850.90625 128.2715606689453 117029.8046875 129.10238647460938 20067410.0 130.0500030517578 1189855.25 130.08642578125 1490696.0 130.0974884033203 563546.5625 130.10577392578125 993454.5 131.05335998535156 294980.53125 140.08203125 184021.90625 144.10195922851562 315189.625 147.0765838623047 1334906.0 147.11289978027344 2678929.5 148.0603790283203 421467.625 148.07986450195312 412904.4375 148.1162109375 247433.453125 154.08660888671875 179783.359375 154.12286376953125 333494.90625 158.09251403808594 1330012.125 169.31192016601562 123066.1953125 171.1127166748047 167691.671875 172.09683227539062 591730.875 175.1190643310547 1489664.875 181.13369750976562 1360705.125 185.1283721923828 209147.109375 186.11257934570312 471381.21875 195.11318969726562 233246.046875 198.0883331298828 112442.84375 199.10769653320312 667708.3125 199.13973999023438 75226.8984375 199.144287109375 5971188.0 200.0919952392578 462477.375 200.11143493652344 317490.84375 200.1475372314453 519131.8125 210.12379455566406 345201.625 217.1181640625 148931.46875 217.15501403808594 182442.203125 227.15016174316406 508308.3125 227.38694763183594 127632.75 228.134521484375 428054.53125 233.7233123779297 118183.453125 245.16091918945312 2525185.0 249.6141815185547 122425.8125 249.96609497070312 125614.1640625 258.14501953125 193043.328125 258.1563720703125 131012.671875 259.1402282714844 216201.15625 276.15545654296875 285204.5 282.8963623046875 102537.59375 310.1770324707031 133717.53125 328.18695068359375 364129.84375 328.19842529296875 286843.21875 329.1713562011719 240727.65625 346.1972961425781 4892697.0 346.2090759277344 9741497.0 346.2533264160156 144587.546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDB PEPMASS=283.140114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Gly-His (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H18N4O4/c1-2-3-10(17)14-6-11(18)16-9(12(19)20)4-8-5-13-7-15-8/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20)/t9-/m0/s1 INCHIAUX=JEAVABIHBOMCCE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDB SCANS=663 ADDUCT=[M+H]+ EXACTMASS=282.13281 FORMULA=C12H18N4O4 SPLASH=splash10-03di-1920000000-3a1504ccc6b6d41e706d MS2_EXPLAINED_INTENSITY=0.889 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.967708587646484 26411.36328125 56.04956817626953 47713.7890625 64.96592712402344 23919.69140625 71.04918670654297 256174.6875 72.73348999023438 24730.51171875 80.6033706665039 30256.796875 81.04481506347656 48867.97265625 82.05259704589844 46160.09765625 83.06043243408203 701406.4375 89.70906829833984 27424.494140625 93.04481506347656 445789.59375 95.06047821044922 573728.75 100.07579803466797 84676.4921875 110.0647201538086 29389.5078125 110.06645965576172 29454.248046875 110.06726837158203 40611.64453125 110.07136535644531 10660961.0 110.07647705078125 29792.888671875 111.93922424316406 25972.2109375 112.087158203125 26768.529296875 119.54330444335938 24196.2109375 121.03988647460938 27378.203125 122.0714340209961 241238.71875 123.51480865478516 27774.404296875 124.77352905273438 22961.056640625 126.23760986328125 24520.111328125 127.08674621582031 37685.5546875 128.07080078125 182622.9375 131.75030517578125 24867.87890625 134.07159423828125 28155.896484375 138.06642150878906 34374.1015625 150.06640625 63526.1328125 156.076904296875 2350446.75 164.5901336669922 26026.32421875 167.0929718017578 148511.53125 173.89556884765625 24323.06640625 178.0612030029297 58614.9609375 180.1133270263672 2233182.0 184.77337646484375 36152.78515625 187.54638671875 24728.72265625 189.76800537109375 25926.521484375 195.08792114257812 205210.96875 198.41375732421875 24116.2578125 206.30117797851562 29161.541015625 208.10826110839844 2226543.75 213.08763122558594 42366.4609375 213.09840393066406 536489.8125 221.13990783691406 43545.6875 229.78273010253906 23269.291015625 237.13449096679688 50405.0 248.3361358642578 25108.931640625 253.26144409179688 26512.953125 265.12982177734375 495994.875 283.1106872558594 22857.2421875 283.1297607421875 40952.9921875 283.1403503417969 1992342.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDC PEPMASS=363.177439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H22N6O4/c1-2-3-14(23)21-12(4-10-6-17-8-19-10)15(24)22-13(16(25)26)5-11-7-18-9-20-11/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=OSYXJTIGZVZIIG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDC SCANS=1077 ADDUCT=[M+H]+ EXACTMASS=362.17025 FORMULA=C16H22N6O4 SPLASH=splash10-08fr-1910000000-8561f5c80ee8eb398c63 MS2_EXPLAINED_INTENSITY=0.9177 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04958724975586 47005.50390625 56.17538070678711 17624.0625 57.069881439208984 22461.26953125 60.0444221496582 81016.34375 64.94798278808594 15755.6630859375 68.77519226074219 20205.171875 70.065185546875 26791.6015625 71.04923248291016 52079.4140625 75.7364730834961 18155.109375 81.04478454589844 51364.38671875 82.92823028564453 17012.099609375 83.06040954589844 500952.5625 84.08084869384766 22131.33203125 87.58274841308594 18488.880859375 93.04476928710938 425177.21875 94.35881042480469 16333.6123046875 95.06041717529297 470148.78125 96.80371856689453 18316.115234375 104.05270385742188 36226.6015625 104.71253204345703 16946.658203125 105.39299011230469 15050.890625 106.18531799316406 16171.8837890625 107.74147033691406 15359.298828125 110.06632232666016 33877.9765625 110.0712890625 8346251.5 111.0555191040039 22281.318359375 112.07564544677734 19987.029296875 116.96439361572266 15623.1884765625 120.20220947265625 19289.064453125 123.05541229248047 25219.244140625 125.80261993408203 16890.130859375 126.7649917602539 16106.0439453125 130.08624267578125 16391.353515625 132.82815551757812 17436.306640625 148.07484436035156 16543.01171875 150.05841064453125 151350.0 156.0768280029297 3530541.75 171.07659912109375 18027.89453125 180.10797119140625 22924.966796875 180.11322021484375 1104344.875 180.1184539794922 28749.427734375 185.76138305664062 17208.41796875 195.11322021484375 20840.087890625 202.10870361328125 35630.89453125 207.12451171875 22303.25390625 207.29531860351562 19481.466796875 208.10818481445312 1515712.375 226.11878967285156 180508.859375 243.11614990234375 21870.3359375 254.47096252441406 16462.80078125 258.09869384765625 33329.24609375 275.124755859375 84040.3046875 289.1218566894531 220724.09375 301.1775207519531 63335.5078125 305.4032897949219 19441.689453125 327.15728759765625 16942.728515625 345.16729736328125 374366.4375 355.76446533203125 18532.32421875 363.14886474609375 17330.310546875 363.1777038574219 858256.9375 363.1924743652344 30383.990234375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDD PEPMASS=363.177546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-His-His (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C16H22N6O4/c1-2-3-14(23)21-12(4-10-6-17-8-19-10)15(24)22-13(16(25)26)5-11-7-18-9-20-11/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=OSYXJTIGZVZIIG-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDD USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDD SCANS=14304 ADDUCT=[M+H]+ EXACTMASS=362.17025 FORMULA=C16H22N6O4 SPLASH=splash10-03di-2910000000-ed496db60c988fc99a51 MS2_EXPLAINED_INTENSITY=0.8222 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.90491485595703 2956.26318359375 57.069969177246094 18815.9609375 58.11481857299805 2991.461181640625 71.04933166503906 3554.211669921875 78.69935607910156 2942.394287109375 81.04479217529297 4150.875 81.5895004272461 2650.090087890625 83.0604248046875 26316.36328125 86.1097640991211 2742.6220703125 87.06417846679688 3020.734619140625 90.97672271728516 21091.294921875 93.04486846923828 12190.255859375 93.40198516845703 2819.92333984375 94.58828735351562 3198.124267578125 95.0604476928711 16464.0390625 97.1659927368164 2615.681640625 109.6684799194336 2804.387939453125 110.07144165039062 303034.78125 122.73885345458984 2691.89453125 123.33850860595703 2569.488525390625 125.81403350830078 2610.565185546875 130.11204528808594 2775.958251953125 149.02345275878906 14006.2919921875 156.07691955566406 106778.875 158.96437072753906 10058.9169921875 164.92066955566406 3984.14111328125 180.11346435546875 29094.27734375 186.03134155273438 2705.786376953125 208.1082000732422 49154.8359375 209.0482940673828 2978.514892578125 221.37774658203125 2827.25146484375 226.95193481445312 8332.6630859375 255.5503387451172 3008.69287109375 289.1226501464844 2732.92529296875 294.8790588378906 6718.25146484375 297.07525634765625 3337.63720703125 345.16717529296875 15218.69140625 363.1778564453125 33631.53515625 368.7121887207031 3030.68359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDE PEPMASS=339.202621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-His-Ile (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N4O4/c1-4-6-13(21)19-12(7-11-8-17-9-18-11)15(22)20-14(16(23)24)10(3)5-2/h8-10,12,14H,4-7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,12-,14-/m0/s1 INCHIAUX=FICPYWSRIPXMLT-JKOKRWQUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDE SCANS=701 ADDUCT=[M+H]+ EXACTMASS=338.19541 FORMULA=C16H26N4O4 SPLASH=splash10-08fr-2911000000-9b2ea5a89358354606bc MS2_EXPLAINED_INTENSITY=0.9051 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.39970016479492 85926.6015625 59.67448043823242 66702.4140625 61.68940734863281 72930.3125 63.03236770629883 75590.890625 63.95637130737305 72841.2890625 65.53150177001953 92276.78125 68.04953002929688 124013.75 69.06990814208984 270032.0 71.04913330078125 417725.8125 77.1504135131836 79153.0 77.46711730957031 69181.1796875 81.04475402832031 101588.5625 82.05259704589844 143948.59375 83.0604248046875 1949209.125 86.09647369384766 8747626.0 86.09803771972656 100476.0 89.06563568115234 72102.078125 93.0447769165039 1474660.5 95.04295349121094 89300.6875 95.0604476928711 1953023.25 110.06645202636719 118422.2109375 110.06696319580078 138317.78125 110.07135009765625 32031034.0 110.076416015625 75419.5234375 111.0555419921875 75279.5078125 116.77474975585938 77487.5625 136.07562255859375 178825.171875 138.06629943847656 90039.0390625 148.9271240234375 67630.3359375 151.031982421875 66623.0234375 156.07687377929688 15045563.0 156.08139038085938 106610.25 156.08522033691406 92870.2265625 156.1383514404297 605147.1875 162.1026153564453 92378.2890625 166.06124877929688 103135.6015625 174.8219757080078 87522.40625 178.13392639160156 230644.890625 178.70431518554688 69342.7109375 180.11328125 5008906.5 180.20529174804688 80209.546875 184.13328552246094 194340.65625 190.33229064941406 66967.1640625 208.1082305908203 7185547.5 208.11331176757812 123498.671875 209.00514221191406 76979.4140625 222.7694854736328 83986.1171875 223.15538024902344 165276.578125 226.1186981201172 229450.078125 227.83416748046875 74217.8828125 251.15060424804688 228530.296875 256.2655334472656 72724.53125 269.16094970703125 468381.21875 276.19677734375 72234.921875 277.2026672363281 73990.484375 321.19268798828125 592164.375 339.1838073730469 104054.6328125 339.2029724121094 5959986.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDF PEPMASS=354.213601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDF SCANS=636 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-2911000000-3110ad463d86eafaaa8d MS2_EXPLAINED_INTENSITY=0.9064 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.72047424316406 46937.34375 56.04957962036133 141413.546875 61.90272903442383 47496.6171875 63.569271087646484 43584.66796875 64.53706359863281 49638.8515625 68.04953002929688 61179.1953125 68.69115447998047 40456.24609375 69.06997680664062 64236.98828125 70.06519317626953 133422.921875 70.68683624267578 44062.5703125 70.84376525878906 39975.9140625 71.0491943359375 188406.875 75.43737030029297 45178.046875 81.04479217529297 124149.8125 82.05294036865234 79875.3203125 83.06040954589844 1669862.25 83.06202697753906 59535.55859375 84.04443359375 1546191.5 84.080810546875 6275402.5 88.07573699951172 883484.0 93.04478454589844 814934.75 93.84857177734375 46411.8984375 95.06044006347656 1286757.875 96.08091735839844 45150.41796875 101.07101440429688 127516.3515625 101.10740661621094 111699.6328125 110.06651306152344 56128.234375 110.07134246826172 19174572.0 110.10193634033203 59489.09375 111.05546569824219 77441.09375 111.09174346923828 80951.6640625 112.0757827758789 180323.78125 121.03985595703125 53731.171875 129.1023712158203 3480614.0 130.05001831054688 133721.9375 130.0861358642578 76361.4921875 134.958740234375 45657.125 138.0662078857422 58575.62890625 140.21783447265625 45921.96484375 147.11280822753906 164314.1875 152.7557830810547 45276.64453125 156.0768280029297 15152245.0 164.1182861328125 54027.984375 171.11289978027344 101375.890625 176.08197021484375 78800.59375 176.11825561523438 132764.609375 180.10809326171875 77969.390625 180.11326599121094 2155491.5 181.1336212158203 211208.640625 192.48764038085938 47505.21875 196.49884033203125 44003.8359375 199.1077880859375 288160.59375 199.144287109375 297729.75 208.10821533203125 3521917.5 208.11338806152344 68429.921875 221.10350036621094 63439.93359375 226.11886596679688 252901.421875 231.12413024902344 490499.09375 249.09841918945312 113768.2578125 251.43751525878906 42436.12890625 266.1253356933594 53941.46484375 266.161376953125 69368.1796875 283.2681884765625 44016.5 284.1720275878906 117574.8359375 308.20855712890625 61862.49609375 318.1926574707031 202202.84375 336.1673889160156 128328.8046875 336.2034606933594 455756.65625 337.15093994140625 139879.953125 354.17742919921875 948806.1875 354.2138366699219 4338900.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDG PEPMASS=354.213612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Lys (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H27N5O4/c1-2-5-14(22)20-13(8-11-9-18-10-19-11)15(23)21-12(16(24)25)6-3-4-7-17/h9-10,12-13H,2-8,17H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=IHVHUTMSRARGCL-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDG SCANS=14327 ADDUCT=[M+H]+ EXACTMASS=353.2063 FORMULA=C16H27N5O4 SPLASH=splash10-08fr-3901000000-cdf75c56941ceeb91d58 MS2_EXPLAINED_INTENSITY=0.8766 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.43717956542969 2924.75146484375 57.33518981933594 3152.5576171875 69.07007598876953 3485.7578125 69.80084991455078 2998.779052734375 70.37020111083984 3041.054931640625 71.04920959472656 3600.70947265625 75.79672241210938 2727.5205078125 78.43905639648438 2808.482177734375 80.78134155273438 3262.560302734375 83.06045532226562 27156.931640625 84.0808334350586 161455.890625 88.0757064819336 3185.057861328125 93.04473876953125 21210.48046875 95.06040954589844 21967.607421875 95.20030212402344 3430.947265625 97.55995178222656 2593.68017578125 101.11563873291016 5377.091796875 101.56774139404297 2494.149658203125 103.07550048828125 8093.37158203125 110.07141876220703 376575.8125 112.07572174072266 4510.6416015625 112.59331512451172 2886.433837890625 114.0915298461914 3383.440673828125 129.1024169921875 70526.25 147.11309814453125 3804.7177734375 156.07691955566406 238664.0 176.1181640625 3053.42822265625 180.11322021484375 24538.2734375 181.13380432128906 4185.25048828125 199.14459228515625 7979.68798828125 208.10833740234375 43472.99609375 214.53102111816406 3055.115234375 221.11785888671875 2661.182373046875 228.68577575683594 2478.037353515625 231.124267578125 13978.0625 240.5469970703125 4303.88623046875 248.245361328125 2708.0302734375 279.322509765625 2766.23974609375 303.99517822265625 2916.511474609375 308.147216796875 3172.41259765625 318.193115234375 4790.3564453125 327.442626953125 3462.909423828125 336.20361328125 9280.3818359375 354.2139892578125 90549.4921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDH PEPMASS=357.159018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H24N4O4S/c1-3-4-13(20)18-12(7-10-8-16-9-17-10)14(21)19-11(15(22)23)5-6-24-2/h8-9,11-12H,3-7H2,1-2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QYIHCAZDIOCYNF-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDH SCANS=1098 ADDUCT=[M+H]+ EXACTMASS=356.15183 FORMULA=C15H24N4O4S SPLASH=splash10-03di-1920000000-ea6c5d2b18444e4ee347 MS2_EXPLAINED_INTENSITY=0.9261 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04950714111328 27700.953125 62.73526382446289 6455.22802734375 65.01232147216797 7667.28466796875 65.21038055419922 6891.572265625 65.91619110107422 7722.03271484375 66.62155151367188 6259.52880859375 68.04945373535156 19860.62109375 68.55137634277344 6930.78515625 68.91606903076172 6859.8408203125 70.06514739990234 8358.9599609375 71.04913330078125 53582.01171875 72.74226379394531 6373.71337890625 76.59877014160156 6337.59814453125 81.04470825195312 23598.23828125 82.05267333984375 8513.4619140625 83.0587387084961 10246.3203125 83.06037902832031 353133.1875 84.05780029296875 6624.39404296875 84.08073425292969 25096.35546875 85.08434295654297 7893.212890625 85.854736328125 6152.06787109375 89.41031646728516 6461.37548828125 91.48702239990234 7169.34814453125 91.55367279052734 7512.8095703125 93.04475402832031 296668.46875 95.0604019165039 233424.0625 97.52679443359375 6735.9931640625 110.06485748291016 9089.59375 110.06607818603516 24723.697265625 110.07115936279297 5716044.0 111.05535888671875 13311.7451171875 111.06836700439453 7786.07373046875 111.07472229003906 32784.4375 112.07807159423828 9599.5380859375 115.52354431152344 7058.4013671875 129.10223388671875 9579.9169921875 148.08702087402344 21161.328125 156.07688903808594 50581.12890625 157.08001708984375 14153.0703125 158.08377075195312 7451.4130859375 159.83517456054688 7417.0341796875 160.33018493652344 6975.48583984375 162.10256958007812 21118.283203125 164.11814880371094 20034.6875 172.91748046875 6915.79150390625 176.08168029785156 7861.7978515625 180.11318969726562 1338265.375 180.48284912109375 6456.70458984375 191.03802490234375 7212.43798828125 193.10842895507812 33943.671875 208.1081085205078 1991598.0 208.91543579101562 6384.197265625 214.17800903320312 6752.69287109375 217.19480895996094 6346.4697265625 226.1186981201172 75408.28125 269.1067199707031 10928.41015625 287.1174011230469 113109.9375 318.53668212890625 8039.46728515625 321.2705993652344 6981.29931640625 339.1485595703125 71646.6875 345.5418395996094 6525.22119140625 350.29833984375 6669.40283203125 357.1385803222656 9436.1669921875 357.1591796875 561076.3125 357.1796875 9658.7705078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDI PEPMASS=373.186983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O4/c1-2-6-17(24)22-15(10-14-11-20-12-21-14)18(25)23-16(19(26)27)9-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-16H,2,6,9-10H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=DWZXNDFMJBIOFC-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDI SCANS=706 ADDUCT=[M+H]+ EXACTMASS=372.17976 FORMULA=C19H24N4O4 SPLASH=splash10-074i-3912000000-c42985eaaf39aae026b3 MS2_EXPLAINED_INTENSITY=0.8429 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049564361572266 97651.046875 59.34870910644531 41554.74609375 60.05571365356445 433873.1875 61.010677337646484 56447.046875 61.92127227783203 53821.53125 63.565330505371094 51205.56640625 66.60362243652344 43393.0703125 67.51719665527344 42213.953125 68.04950714111328 147969.5 70.06519317626953 6070013.5 71.02938079833984 44993.19140625 71.0491943359375 448543.34375 72.08085632324219 264303.28125 72.08195495605469 50676.234375 77.35582733154297 46057.890625 81.04476928710938 123659.75 82.05265808105469 58092.8671875 83.06043243408203 1620600.25 84.04443359375 1876626.25 84.08082580566406 1166871.0 84.08244323730469 58113.78125 84.38162994384766 40663.89453125 86.09644317626953 54306.94140625 86.1759262084961 52155.65234375 88.07573699951172 862027.875 93.04312133789062 74838.296875 93.04481506347656 805933.125 95.06045532226562 1422349.5 97.07608795166016 227918.125 98.06011962890625 106333.421875 101.06916809082031 48326.68359375 101.07088470458984 207940.703125 102.05496978759766 87246.015625 103.05428314208984 221458.703125 105.11286926269531 46426.32421875 110.06631469726562 63600.6953125 110.07136535644531 17739568.0 110.07587432861328 56325.51171875 110.07644653320312 67903.7109375 111.05546569824219 111135.6328125 112.08704376220703 786601.625 113.07105255126953 118911.203125 114.10272216796875 326543.1875 114.7754135131836 47118.98046875 115.08673095703125 662956.0 116.07074737548828 609606.4375 120.08092498779297 7350666.0 125.50332641601562 41806.80078125 126.09138488769531 49291.9375 129.1023712158203 549495.375 130.05003356933594 596749.125 130.0653076171875 49041.09375 130.09764099121094 316097.34375 139.0867462158203 60746.453125 140.08209228515625 100982.609375 140.10716247558594 799658.8125 147.07656860351562 305002.03125 154.06134033203125 77578.3125 156.07687377929688 8453250.0 157.1084747314453 90471.203125 158.0926055908203 499408.40625 166.06118774414062 60508.09765625 168.10202026367188 1397800.75 171.11306762695312 56103.3359375 175.1190643310547 1073403.75 180.11326599121094 2333798.25 182.12942504882812 62417.50390625 185.12857055664062 172844.9375 186.11241149902344 220417.875 187.29994201660156 44421.64453125 190.12281799316406 352952.3125 199.1077880859375 252371.578125 208.1082305908203 3441465.75 209.11572265625 41264.44140625 210.12391662597656 48548.5703125 210.92654418945312 46303.640625 212.1185760498047 97230.609375 212.1768798828125 42727.8359375 218.117919921875 178672.9375 221.67840576171875 44171.64453125 226.11883544921875 105973.8828125 227.1028594970703 86930.203125 227.15048217773438 386515.0625 228.1346435546875 148421.703125 234.0859832763672 44971.7109375 242.06298828125 45272.7109375 245.16110229492188 1235070.375 252.0977783203125 55369.91796875 257.1400451660156 88323.390625 258.8494873046875 43536.06640625 269.1249694824219 107988.953125 273.3551025390625 49926.046875 285.135009765625 149903.640625 296.14453125 49823.86328125 303.14544677734375 340953.15625 311.0748291015625 41131.72265625 311.18695068359375 90820.5078125 314.3580322265625 41629.6484375 317.1534118652344 164701.34375 347.19281005859375 51432.59765625 352.0145263671875 45223.4296875 355.177001953125 378597.5 356.1931457519531 140860.390625 373.1562194824219 59475.15234375 373.18743896484375 3092203.0 373.2196350097656 6173077.5 373.2558288574219 1750412.875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDJ PEPMASS=323.171356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N4O4/c1-2-4-13(20)18-11(7-10-8-16-9-17-10)14(21)19-6-3-5-12(19)15(22)23/h8-9,11-12H,2-7H2,1H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=IZVVQOVKUQXXEG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDJ SCANS=694 ADDUCT=[M+H]+ EXACTMASS=322.16411 FORMULA=C15H22N4O4 SPLASH=splash10-00di-9803000000-a667f330cc11e5ba369f MS2_EXPLAINED_INTENSITY=0.7822 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.05226516723633 18240.689453125 54.95017623901367 17488.708984375 55.53282928466797 17115.919921875 56.049522399902344 54184.64453125 57.44801330566406 15911.08203125 58.99510192871094 22436.70703125 60.04446792602539 67912.0625 61.010711669921875 49006.40625 62.00675582885742 19441.634765625 66.19799041748047 19800.951171875 68.04954528808594 23050.125 68.87593841552734 16246.876953125 70.06233978271484 14885.1337890625 70.06517028808594 5967054.5 70.0676040649414 26354.4296875 70.91459655761719 16300.14453125 70.96208953857422 16023.7138671875 71.0492172241211 203612.3125 71.5877685546875 17493.27734375 74.06009674072266 71123.1640625 76.0216293334961 155215.21875 83.06040954589844 49598.09375 87.05989837646484 16068.130859375 88.03931427001953 18534.326171875 91.05426025390625 52315.18359375 91.25218200683594 15111.818359375 95.06047058105469 73374.6796875 98.06004333496094 20838.392578125 102.05514526367188 21029.037109375 104.05298614501953 71061.46875 107.04927062988281 28725.787109375 110.0714111328125 792030.0 115.05321502685547 14867.2744140625 115.27137756347656 15311.5087890625 119.04924774169922 50082.734375 120.08094787597656 297194.0 133.03207397460938 39167.16015625 135.1953582763672 16024.78515625 136.05064392089844 20957.2578125 136.07583618164062 378443.96875 140.10714721679688 1650517.125 140.11126708984375 22480.859375 140.11212158203125 20985.4453125 142.08627319335938 20955.50390625 146.0636749267578 37788.97265625 150.0584716796875 162769.90625 156.07691955566406 281653.4375 162.1027374267578 40019.796875 166.06134033203125 35316.58203125 166.08633422851562 75255.6796875 167.1181182861328 21410.96484375 168.09715270996094 35805.43359375 168.10205078125 2043697.5 172.0972900390625 18776.041015625 174.10313415527344 24012.48828125 182.08140563964844 50169.37890625 190.0613555908203 31751.04296875 190.122802734375 43219.1015625 206.11769104003906 112775.96875 207.08790588378906 57925.55078125 217.15451049804688 28594.130859375 218.11825561523438 20187.26953125 234.11268615722656 44439.9765625 235.11932373046875 111843.8046875 252.99331665039062 18093.849609375 253.09388732910156 26527.208984375 253.1297149658203 109034.8125 261.1715393066406 19772.6015625 273.6482849121094 15739.9697265625 277.1656188964844 86541.703125 305.1499938964844 43650.04296875 305.161376953125 210984.28125 313.72021484375 16870.341796875 323.12353515625 31394.990234375 323.1353454589844 122555.6015625 323.17169189453125 2549887.5 323.18475341796875 29205.748046875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDK PEPMASS=327.166359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDK SCANS=661 ADDUCT=[M+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-2911000000-c87dddc0ba60f37fb7dd MS2_EXPLAINED_INTENSITY=0.913 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.46643829345703 32819.125 56.049556732177734 248984.984375 56.95636749267578 34013.6171875 61.88994216918945 41348.95703125 63.71986770629883 31444.65625 66.5805892944336 37729.62109375 68.04959106445312 66134.71875 69.54112243652344 43821.9140625 71.0491943359375 343311.21875 72.08084106445312 66723.6171875 74.06008911132812 2303271.0 75.3001480102539 36365.52734375 76.04643249511719 32672.9765625 81.0447006225586 93300.578125 82.05274200439453 56814.83203125 83.06040954589844 991432.3125 83.89076232910156 37089.82421875 84.04434204101562 38823.87890625 84.08082580566406 75701.8671875 85.40882110595703 38711.07421875 86.00196838378906 32020.763671875 93.04476928710938 685000.625 95.06044006347656 897329.25 96.09272766113281 36322.4375 98.0965347290039 40815.359375 107.89362335205078 34930.19921875 110.06644439697266 76052.109375 110.07134246826172 14422743.0 110.07649230957031 32989.03515625 110.0775146484375 38040.99609375 111.05537414550781 54773.84765625 111.07477569580078 52837.3046875 111.76924896240234 37451.7578125 121.84336853027344 40453.515625 122.07127380371094 179539.96875 128.07057189941406 46570.09765625 130.050048828125 47615.3359375 136.05064392089844 92501.75 136.08702087402344 63057.3046875 138.066162109375 57854.56640625 138.10289001464844 64610.5703125 144.10202026367188 136076.421875 148.08700561523438 51387.6640625 154.08633422851562 96925.71875 156.0768585205078 5808179.5 157.07969665527344 41362.86328125 158.0810089111328 52797.30078125 164.40798950195312 38185.578125 166.09756469726562 91911.3671875 167.092529296875 50383.12109375 172.09678649902344 194331.5 180.10801696777344 57572.9609375 180.11325073242188 1952170.75 180.11856079101562 61484.48046875 193.10848999023438 92355.5390625 195.0878448486328 60322.61328125 196.07211303710938 73345.609375 208.10821533203125 2742171.0 221.10360717773438 46977.60546875 226.11880493164062 104232.9453125 235.25033569335938 35695.32421875 239.11402893066406 329360.3125 257.12469482421875 214883.3125 265.1297607421875 361569.28125 281.93511962890625 38462.6171875 283.1405029296875 40668.2578125 285.3832092285156 34905.08984375 291.1455383300781 136677.1875 309.1560363769531 1609979.5 316.1012878417969 41489.58203125 327.1665344238281 2333044.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDL PEPMASS=309.155662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N4O5/c1-3-4-11(20)17-10(5-9-6-15-7-16-9)13(21)18-12(8(2)19)14(22)23/h6-8,10,12,19H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,12+/m1/s1 INCHIAUX=SZRXOKMMMPDAPR-QRTLGDNMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDL USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDL SCANS=1159 ADDUCT=[M-H2O+H]+ EXACTMASS=326.15902 FORMULA=C14H22N4O5 SPLASH=splash10-08fr-3912000000-2b660ff700ca41e0953b MS2_EXPLAINED_INTENSITY=0.8044 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.04955291748047 47354.96875 56.90897750854492 3742.0234375 57.033512115478516 19022.763671875 58.06519317626953 8145.45068359375 62.44913101196289 2985.368896484375 63.006553649902344 3731.747802734375 65.71929931640625 3797.9931640625 65.97486877441406 3654.59130859375 68.04949951171875 18324.8984375 69.0335693359375 7733.09814453125 70.06519317626953 15476.8115234375 71.04917907714844 19918.44921875 74.06006622314453 7504.9638671875 74.34764099121094 3745.312744140625 75.04401397705078 4651.1826171875 81.04474639892578 38667.59765625 81.37208557128906 3860.81591796875 82.05253601074219 16362.185546875 83.0604019165039 127322.3984375 84.04441833496094 39219.24609375 87.49378204345703 3079.89404296875 89.8409423828125 3112.462890625 90.98490142822266 3439.364013671875 92.06819915771484 3500.33349609375 93.04474639892578 65156.65625 95.0604248046875 291892.625 95.88580322265625 4064.539794921875 98.09649658203125 23838.783203125 101.06642150878906 3588.20166015625 102.05498504638672 6774.81396484375 108.05574798583984 33298.6796875 108.92254638671875 3779.363037109375 109.03974151611328 4211.38427734375 109.06356811523438 12160.9443359375 109.07616424560547 5330.40185546875 110.07135009765625 979498.625 110.09646606445312 22765.46484375 112.08700561523438 5328.6015625 113.7699203491211 3791.52587890625 119.06057739257812 3934.472412109375 121.03970336914062 14120.8330078125 121.0761947631836 7354.28173828125 122.0714111328125 7512.86181640625 123.0553970336914 4394.04443359375 123.60921478271484 3937.837158203125 126.0914535522461 69859.2890625 127.08675384521484 15110.6396484375 130.05001831054688 20709.720703125 133.07608032226562 5085.51220703125 133.5392608642578 4303.74072265625 136.05062866210938 62876.84375 136.0869903564453 45148.703125 138.0662841796875 9373.9580078125 138.10269165039062 113013.5234375 148.08700561523438 27174.7265625 150.10267639160156 12365.75390625 153.1024627685547 5538.310546875 154.08660888671875 18841.666015625 154.09007263183594 3831.062255859375 156.0768280029297 128789.6171875 160.08697509765625 10262.4169921875 161.7136688232422 3560.7626953125 164.08204650878906 3465.810791015625 165.1136016845703 6687.7080078125 172.09686279296875 103077.5234375 172.1017303466797 4324.822265625 174.88949584960938 3568.9716796875 175.87814331054688 3951.9755859375 176.0820770263672 25932.82421875 177.1138458251953 4445.2119140625 180.1132049560547 46232.0859375 182.05630493164062 9970.748046875 182.09246826171875 78046.8515625 182.09738159179688 5630.45556640625 186.4612274169922 3510.668701171875 193.10867309570312 18684.576171875 204.07675170898438 29690.390625 205.27664184570312 3701.8427734375 208.1081085205078 36751.3359375 219.12432861328125 5220.14697265625 219.16014099121094 4191.4326171875 221.10350036621094 10702.4453125 221.13992309570312 14030.205078125 222.08717346191406 4984.3525390625 237.17140197753906 3856.740966796875 239.11399841308594 98165.109375 239.12110900878906 2947.117919921875 239.8779296875 3556.62353515625 241.77838134765625 3854.244384765625 263.1504211425781 47623.86328125 265.1296691894531 48837.64453125 265.95660400390625 3373.424560546875 270.88739013671875 4377.53369140625 283.8231201171875 3579.972900390625 291.1177978515625 8701.8818359375 291.14520263671875 36827.4921875 309.1559143066406 621312.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDM PEPMASS=325.187042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-His-Val (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O4/c1-4-5-12(20)18-11(6-10-7-16-8-17-10)14(21)19-13(9(2)3)15(22)23/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=QIHYEZHUWQDGBH-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDM SCANS=669 ADDUCT=[M+H]+ EXACTMASS=324.17976 FORMULA=C15H24N4O4 SPLASH=splash10-08fr-2911000000-6276f65e63c0feade081 MS2_EXPLAINED_INTENSITY=0.9019 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.40176773071289 38481.41796875 54.03938674926758 36524.21875 55.054317474365234 214550.46875 65.19882202148438 35400.84375 70.065185546875 189566.84375 70.29681396484375 34427.0625 71.0491943359375 258255.59375 71.06854248046875 54720.7578125 72.08082580566406 5629997.5 75.53976440429688 38955.10546875 76.7905044555664 35502.1796875 78.9275894165039 35919.91796875 80.65929412841797 32663.0703125 81.0447769165039 39219.0 82.05257415771484 160726.375 83.0604248046875 1206481.875 93.0447769165039 788755.0625 95.06045532226562 949379.6875 102.7806167602539 42574.0625 110.07132720947266 17518500.0 110.07555389404297 53767.53515625 110.07594299316406 43897.72265625 110.07776641845703 51077.6484375 111.055419921875 53916.67578125 121.37197875976562 40593.84765625 130.06661987304688 36182.55078125 131.3059844970703 34028.84375 138.06631469726562 42847.73828125 142.12278747558594 482253.5625 156.0768585205078 10813156.0 164.11827087402344 122890.2734375 166.06121826171875 117567.1328125 169.13360595703125 66676.7890625 170.11766052246094 242785.796875 180.1079864501953 63964.484375 180.11326599121094 2436006.5 180.11856079101562 58736.5390625 182.1808624267578 35112.34765625 188.36985778808594 37118.57421875 197.0173797607422 34917.875 208.1082305908203 3639363.5 208.11732482910156 57261.2734375 209.13983154296875 97796.390625 226.1188507080078 160818.265625 237.13470458984375 163544.671875 252.83636474609375 34248.97265625 255.145263671875 311191.5 263.18707275390625 86630.8203125 307.1769104003906 355067.40625 309.4652099609375 35056.83203125 325.1872863769531 4082179.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDN PEPMASS=330.238649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Butyryl-Ile-Lys (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31N3O4/c1-4-8-13(20)19-14(11(3)5-2)15(21)18-12(16(22)23)9-6-7-10-17/h11-12,14H,4-10,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11-,12-,14-/m0/s1 INCHIAUX=WMNTZUOLVYQDLG-OBJOEFQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDN SCANS=696 ADDUCT=[M+H]+ EXACTMASS=329.23146 FORMULA=C16H31N3O4 SPLASH=splash10-003r-7901000000-02b5610ee015c4debfd7 MS2_EXPLAINED_INTENSITY=0.8991 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495719909668 263005.0625 59.91493606567383 66077.6484375 67.05431365966797 74422.0078125 69.06995391845703 834164.0625 69.7994155883789 68559.9296875 70.06519317626953 453055.6875 71.0492172241211 611420.4375 73.73674774169922 60779.578125 76.02151489257812 95615.875 76.302001953125 70524.84375 76.39308166503906 65176.66015625 83.06043243408203 201985.875 84.04444122314453 1873459.75 84.07743835449219 74996.8125 84.08080291748047 21011570.0 85.0648422241211 93982.9296875 85.59013366699219 69601.203125 86.09647369384766 9505818.0 88.07573699951172 832957.625 89.55545806884766 71718.1328125 95.06036376953125 90382.6875 97.55828857421875 62297.98046875 101.07101440429688 236142.8125 101.10747528076172 400149.625 106.4350357055664 64583.55078125 110.0714340209961 299811.3125 111.07470703125 78516.578125 111.09178161621094 266349.03125 112.0758285522461 767042.0 129.0661163330078 95486.765625 129.0961456298828 99030.2109375 129.0968475341797 103140.859375 129.1023712158203 21587106.0 130.04998779296875 887074.625 130.08641052246094 2114420.75 130.08877563476562 38714.515625 132.1021270751953 219540.9375 144.52151489257812 62203.3046875 147.07652282714844 1165176.625 147.11293029785156 3532881.0 149.65846252441406 67799.515625 152.14320373535156 86851.109375 154.12277221679688 375933.71875 156.1383819580078 1359401.75 157.080078125 74003.40625 163.09091186523438 61577.89453125 167.44989013671875 67516.5234375 171.1129913330078 234067.40625 181.13368225097656 1768221.125 184.13345336914062 729262.75 197.16497802734375 98543.2421875 199.10791015625 823286.0625 199.14425659179688 7627286.0 205.18162536621094 71104.484375 217.15493774414062 861554.3125 218.4896697998047 65922.3125 236.6473388671875 66657.5 238.767822265625 59603.6640625 245.39222717285156 67659.1328125 257.35894775390625 62482.63671875 260.1974182128906 212298.484375 284.23297119140625 106683.0859375 294.2181396484375 150379.15625 312.2286071777344 522955.71875 313.21221923828125 154900.515625 330.239013671875 7442872.5 340.48687744140625 78146.09375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDO PEPMASS=316.223145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[6 Conflicting Annotations, See Library] N-Butyryl-Ile-Pro (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H26N2O4/c1-4-7-12(18)16-13(10(3)5-2)14(19)17-9-6-8-11(17)15(20)21/h10-11,13H,4-9H2,1-3H3,(H,16,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=PEFBLOGHGKRSSU-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDO USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDO SCANS=662 ADDUCT=[M+NH3+H]+ EXACTMASS=298.18926 FORMULA=C15H26N2O4 SPLASH=splash10-01ea-8913000000-8c016d9c7904d8d0616b MS2_EXPLAINED_INTENSITY=0.8144 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.2962760925293 61827.109375 53.79071807861328 59825.75 55.05427551269531 284974.25 56.0495719909668 189533.109375 56.36393737792969 54734.61328125 60.05572509765625 584604.3125 67.05429077148438 82268.921875 68.03829956054688 61293.28125 68.04962158203125 100147.6015625 69.06993865966797 101523.140625 70.06517791748047 6111466.5 70.06696319580078 73063.6953125 71.0492172241211 1265922.75 72.0808334350586 8009675.0 75.24251556396484 53156.62890625 81.852294921875 77521.53125 84.07740783691406 70141.4609375 84.080810546875 13672440.0 85.06468963623047 69144.6171875 85.07601165771484 93337.4140625 88.01933288574219 61993.0546875 88.07575988769531 1847172.375 90.054931640625 101369.203125 90.98768615722656 57321.48828125 92.42015075683594 59316.9375 95.06043243408203 1004459.75 96.65467834472656 52119.28515625 97.07611083984375 320532.25 98.06015014648438 89115.296875 101.10739135742188 368670.21875 101.59866333007812 60970.2578125 102.09126281738281 82482.421875 103.17639923095703 54543.828125 111.09176635742188 221034.78125 112.07584381103516 288740.1875 112.08706665039062 1767041.75 113.0711669921875 332048.1875 114.06637573242188 104123.2890625 114.09149932861328 190820.703125 114.10270690917969 462045.125 114.76925659179688 57155.58203125 115.08672332763672 1115017.0 116.06822967529297 94891.796875 116.07076263427734 909164.5 124.07574462890625 114903.40625 128.56309509277344 66769.84375 129.10238647460938 11983411.0 130.08641052246094 1767242.875 130.0976104736328 699879.9375 133.48770141601562 70098.375 138.1278533935547 63520.875 140.081787109375 233347.703125 140.10699462890625 100903.671875 141.1022186279297 125496.203125 142.08641052246094 492091.21875 142.12274169921875 1051629.5 147.1129150390625 2830919.5 154.1228485107422 129090.9609375 154.88525390625 59457.11328125 158.09251403808594 999904.5 160.703857421875 63245.4765625 162.09169006347656 59230.66015625 166.09754943847656 109926.265625 166.13368225097656 58946.046875 167.11740112304688 60955.1015625 168.10218811035156 85793.8125 170.08151245117188 133356.875 170.1175994873047 517937.90625 171.1492919921875 64322.82421875 175.11912536621094 1520042.375 181.1336669921875 698212.75 182.1287384033203 276266.3125 185.12844848632812 235032.53125 186.1126251220703 238449.078125 186.1240692138672 96165.265625 187.10801696777344 162960.171875 199.13800048828125 76544.046875 199.14425659179688 3829830.75 210.12384033203125 750490.6875 211.11875915527344 73420.5390625 211.14413452148438 80418.5625 217.15478515625 553105.25 227.15032958984375 481684.09375 228.13436889648438 225040.640625 229.1297149658203 260189.1875 245.15261840820312 60803.83984375 245.16099548339844 2465620.75 246.15603637695312 81547.546875 246.18136596679688 75904.8515625 257.14971923828125 100008.8046875 280.2024841308594 78203.3125 298.21282958984375 252527.4375 299.1713562011719 104811.96875 299.1967468261719 75461.6875 316.1982116699219 10594255.0 316.2232971191406 4851768.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDP PEPMASS=345.249871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDP USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDP SCANS=632 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-7902000000-277f46f4729732c8a9e1 MS2_EXPLAINED_INTENSITY=0.8612 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.041778564453125 23577.6796875 56.04956817626953 223979.640625 67.05428314208984 65257.80078125 69.0699234008789 215993.875 70.06519317626953 285936.0625 71.04918670654297 189432.859375 71.32719421386719 22728.35546875 82.06511688232422 38429.58984375 83.0604248046875 634973.625 84.04442596435547 2668455.75 84.07688903808594 24946.462890625 84.08075714111328 13075651.0 84.0840072631836 56031.09375 84.08502197265625 27039.85546875 85.02845764160156 50239.5390625 85.0648193359375 59214.29296875 88.0739974975586 46731.81640625 88.07575225830078 1120500.0 95.04923248291016 44477.3203125 101.0710678100586 294004.8125 101.107421875 428870.625 102.05499267578125 85797.1171875 102.09149932861328 30043.08203125 104.12367248535156 19964.482421875 104.3024673461914 21271.994140625 105.18763732910156 21144.794921875 111.09176635742188 187067.953125 111.71113586425781 19866.548828125 112.0757827758789 367489.0625 114.87967681884766 19113.78515625 115.08650207519531 26624.126953125 125.49063873291016 23691.212890625 129.0659942626953 96384.828125 129.09576416015625 35506.0859375 129.10235595703125 10166464.0 129.1077880859375 44040.37109375 129.10841369628906 47334.86328125 130.05003356933594 1121035.75 130.0531768798828 45015.8671875 130.08641052246094 1665493.125 132.15017700195312 21663.134765625 139.6735382080078 20704.087890625 147.07655334472656 1460335.625 147.11293029785156 3367599.0 154.08627319335938 24603.4765625 154.1227569580078 111064.1953125 169.78065490722656 25884.728515625 171.113037109375 134386.921875 175.11903381347656 50453.0703125 181.13368225097656 544464.0 187.6358184814453 19981.55859375 191.04617309570312 22776.20703125 195.113037109375 30051.021484375 199.10792541503906 823716.75 199.14431762695312 2100915.0 199.15289306640625 28951.2421875 205.13368225097656 30507.5078125 208.7484893798828 23292.93359375 217.15489196777344 174826.0625 254.69888305664062 22193.6328125 257.160888671875 54066.33984375 257.1976318359375 21142.640625 258.14434814453125 27063.267578125 275.1716003417969 26406.994140625 275.2082824707031 78680.921875 309.1923522949219 30322.88671875 309.2290954589844 33479.12109375 327.20281982421875 59790.5078125 327.2395324707031 208104.640625 328.1871032714844 100827.5234375 331.811767578125 22256.576171875 345.16839599609375 38736.76171875 345.1903076171875 154147.921875 345.2135925292969 1738001.375 345.2499084472656 4230664.0 346.2545166015625 25335.419921875 355.1539611816406 21599.296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDQ PEPMASS=345.249737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Butyryl-Lys-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H32N4O4/c1-2-7-14(21)19-12(8-3-5-10-17)15(22)20-13(16(23)24)9-4-6-11-18/h12-13H,2-11,17-18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=SOPWRQCWGISSHS-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDQ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDQ SCANS=14309 ADDUCT=[M+H]+ EXACTMASS=344.24236 FORMULA=C16H32N4O4 SPLASH=splash10-003s-9802000000-603584f886ac1e2f3bde MS2_EXPLAINED_INTENSITY=0.7887 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.923065185546875 2759.168701171875 53.26316833496094 2599.73193359375 56.049560546875 4909.9599609375 56.50094985961914 3000.291259765625 57.25729751586914 2976.326904296875 67.11199188232422 2882.587646484375 67.92597961425781 2698.41552734375 70.06519317626953 4064.4892578125 74.75081634521484 2849.92529296875 77.24017333984375 2738.353515625 81.24949645996094 2464.008544921875 84.04447937011719 6563.037109375 84.08081817626953 226749.234375 90.976806640625 3621.355712890625 91.76466369628906 2734.91064453125 95.6439437866211 3416.841796875 95.8360824584961 2968.359375 97.1747055053711 2732.897705078125 101.1075439453125 6688.9423828125 112.07584381103516 5204.9833984375 112.23168182373047 2975.484619140625 119.85133361816406 2844.702880859375 125.75597381591797 3192.10400390625 129.1024169921875 134906.0625 130.08641052246094 24526.0390625 138.93167114257812 2749.813720703125 139.00209045410156 2838.529296875 147.1129150390625 49062.9375 157.61798095703125 2833.956298828125 181.13369750976562 6042.8583984375 185.27894592285156 2696.39013671875 185.459228515625 2598.510498046875 190.4276885986328 2566.179443359375 190.93243408203125 2705.114013671875 199.1443634033203 25773.283203125 217.15493774414062 3763.025634765625 327.2397155761719 5635.296875 345.2500915527344 70111.828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDR PEPMASS=348.19517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Met (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29N3O4S/c1-3-6-13(19)17-11(7-4-5-9-16)14(20)18-12(15(21)22)8-10-23-2/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=UGYBFPBGZFVTKE-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDR USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDR SCANS=643 ADDUCT=[M+H]+ EXACTMASS=347.18788 FORMULA=C15H29N3O4S SPLASH=splash10-003s-8901000000-8e6c2ed177b11a26f0f0 MS2_EXPLAINED_INTENSITY=0.9187 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.25946807861328 17538.130859375 52.424869537353516 19814.333984375 54.610755920410156 18254.689453125 56.049560546875 322479.53125 60.05570602416992 30183.2734375 61.010719299316406 106084.9609375 63.61341094970703 16194.740234375 63.65789031982422 20244.080078125 67.05435180664062 57791.515625 68.29920959472656 20490.8125 69.06995391845703 148856.140625 70.06520080566406 533380.8125 71.0492172241211 246034.875 71.06863403320312 21537.4765625 72.08085632324219 22119.173828125 74.06004333496094 20415.119140625 76.0216064453125 87895.453125 82.4569091796875 18392.20703125 83.0604248046875 758199.4375 84.04443359375 2653386.25 84.07804107666016 31525.611328125 84.080810546875 6799992.5 85.02848052978516 66234.1875 85.04778289794922 29210.427734375 85.06487274169922 27341.326171875 85.07793426513672 22637.9453125 85.08421325683594 216622.234375 86.04859161376953 25137.671875 86.08749389648438 27817.064453125 87.02635955810547 29757.314453125 88.07575988769531 1584577.25 88.16256713867188 21865.232421875 95.0604019165039 52814.71875 97.07611083984375 31889.103515625 99.92821502685547 18094.064453125 101.0710678100586 326173.59375 101.10743713378906 155865.265625 102.05512237548828 95600.3359375 103.0586929321289 23064.65234375 104.0529556274414 179341.65625 111.09178924560547 96937.5078125 111.80924224853516 21654.634765625 112.07581329345703 236786.40625 112.08708190917969 104256.4375 115.08668518066406 74415.5625 116.07074737548828 62367.19921875 120.94029235839844 17705.80859375 124.19918060302734 19739.759765625 129.06594848632812 150065.28125 129.095947265625 26271.19140625 129.10238647460938 7417977.0 129.1076202392578 35743.890625 129.10858154296875 26920.484375 130.04998779296875 280135.5 130.08660888671875 39128.65625 130.10569763183594 160596.171875 131.1090850830078 47467.0390625 133.03196716308594 134046.578125 147.11293029785156 62219.6484375 148.1162567138672 22904.1328125 150.05844116210938 330647.40625 154.0862274169922 84077.515625 154.122802734375 97444.8046875 158.09259033203125 42342.0390625 167.0815887451172 67586.2421875 171.1129913330078 428189.1875 175.1189727783203 68005.859375 177.58656311035156 18369.47265625 181.1337127685547 624145.1875 185.1279754638672 20385.3984375 196.7909698486328 17363.8671875 199.101806640625 35880.234375 199.10792541503906 1772338.625 199.1133575439453 24773.408203125 199.14431762695312 2391895.75 199.1497039794922 26326.9453125 200.1476593017578 51256.21875 201.15060424804688 34019.36328125 202.05332946777344 19412.310546875 213.08718872070312 24808.21875 217.15481567382812 149059.046875 225.10572814941406 27002.78125 226.11669921875 17948.9140625 227.1502685546875 58126.32421875 228.13442993164062 21872.380859375 237.0421142578125 18653.69921875 245.16087341308594 109513.2578125 254.1858673095703 24003.626953125 260.106201171875 44179.96484375 261.0904846191406 116237.2265625 261.12701416015625 19435.833984375 278.1534729003906 93028.078125 291.68218994140625 20818.0546875 296.64410400390625 19471.466796875 311.1952209472656 20729.51171875 312.1739501953125 29683.146484375 330.15997314453125 23270.3125 330.18475341796875 102095.6015625 331.168701171875 52262.25390625 348.157958984375 28992.6796875 348.17059326171875 513565.25 348.19464111328125 953533.5 348.2137451171875 120198.78125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDS PEPMASS=364.2231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O4/c1-2-8-17(23)21-15(11-6-7-12-20)18(24)22-16(19(25)26)13-14-9-4-3-5-10-14/h3-5,9-10,15-16H,2,6-8,11-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=ZQEXIECQRYWZJT-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDS USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDS SCANS=676 ADDUCT=[M+H]+ EXACTMASS=363.21581 FORMULA=C19H29N3O4 SPLASH=splash10-00ai-3901000000-e41e66579eb2ff3c6fbd MS2_EXPLAINED_INTENSITY=0.9029 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.18459701538086 45657.19140625 56.049564361572266 217977.671875 58.72380447387695 39849.74609375 60.0444450378418 106494.625 61.04787063598633 58137.26171875 63.34574890136719 50041.84765625 66.45735931396484 41255.72265625 67.05426788330078 115884.875 67.15145874023438 40636.33984375 69.06989288330078 224611.34375 70.0651626586914 223157.6875 71.04920196533203 229064.140625 74.02367401123047 96091.6953125 75.9592514038086 48358.91015625 79.59131622314453 40079.31640625 83.06047058105469 68451.28125 84.04440307617188 411163.75 84.060791015625 42318.75 84.08079528808594 12942150.0 84.08406829833984 72750.234375 85.06478118896484 64712.828125 88.07569885253906 139330.5 92.26998138427734 44047.109375 93.0699462890625 100209.21875 96.29727172851562 47323.70703125 96.54893493652344 47605.96875 100.37237548828125 43979.44921875 101.10745239257812 338571.09375 102.05486297607422 76902.8515625 103.05431365966797 149902.59375 105.06982421875 67544.03125 110.07131958007812 202323.0 111.07464599609375 111964.5234375 111.09174346923828 151180.5 112.07579803466797 353567.90625 118.06529235839844 93321.2578125 120.08089447021484 9462847.0 120.08650970458984 60474.8984375 129.10235595703125 13161395.0 129.10855102539062 72267.90625 130.05001831054688 183661.84375 130.0863800048828 1523448.25 133.03195190429688 58765.44921875 133.58718872070312 40880.3515625 147.07640075683594 138723.4375 147.1129150390625 2469692.25 150.05831909179688 179669.890625 151.06150817871094 55098.58203125 154.1227569580078 157409.21875 156.0767059326172 72220.7109375 166.05335998535156 154291.140625 166.08631896972656 182468.5625 172.29290771484375 50375.0390625 181.13368225097656 754739.25 190.122802734375 820087.3125 196.09902954101562 63362.90234375 199.10806274414062 80890.0 199.1442413330078 4411081.0 205.2252655029297 52529.6875 217.15484619140625 374483.9375 218.11790466308594 452291.34375 228.63858032226562 46286.2734375 231.1492462158203 44460.53125 252.94903564453125 47422.04296875 255.66546630859375 42545.8046875 262.11297607421875 47792.0078125 294.1813659667969 167787.046875 300.87823486328125 48517.671875 318.2176208496094 86233.109375 320.6690368652344 49153.78515625 327.1146240234375 43383.1484375 328.20220947265625 65037.17578125 346.2126770019531 163564.0 347.19598388671875 95406.859375 364.2232666015625 3882900.25 370.4895324707031 41474.04296875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDT PEPMASS=318.202397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Thr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O5/c1-3-6-11(19)16-10(7-4-5-8-15)13(20)17-12(9(2)18)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=SOLOYKRBGXZSOV-SCVCMEIPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDT USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDT SCANS=652 ADDUCT=[M+H]+ EXACTMASS=317.19507 FORMULA=C14H27N3O5 SPLASH=splash10-003r-7901000000-db1b7c0b570161ccd898 MS2_EXPLAINED_INTENSITY=0.912 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.36690139770508 38821.86328125 55.737117767333984 43397.66015625 56.04959487915039 419947.5 57.32896423339844 48496.49609375 58.06517028808594 61736.6484375 58.10652160644531 46101.29296875 67.05430603027344 50002.9296875 69.06997680664062 205630.015625 70.02880096435547 75860.6953125 70.06521606445312 329729.5 71.04923248291016 568588.25 74.0237045288086 52419.4609375 74.06011199951172 3227671.5 83.04923248291016 47986.68359375 84.04444122314453 573726.9375 84.08082580566406 12833635.0 85.06490325927734 43144.17578125 85.08415985107422 48874.54296875 87.05536651611328 466518.0 88.03932189941406 135755.34375 88.07576751708984 83687.1015625 88.13674926757812 44274.09375 94.06526184082031 71708.234375 95.04915618896484 72014.15625 95.91630554199219 38231.7109375 98.09658813476562 57161.5 101.10740661621094 287316.0 102.05503845214844 122026.625 111.09180450439453 170735.40625 112.07585906982422 377312.78125 120.06558990478516 155787.359375 126.09146118164062 129785.3359375 128.07066345214844 55576.890625 129.1024169921875 11743132.0 129.6846923828125 41058.1953125 130.0499725341797 228315.4375 130.08645629882812 1485001.875 133.06089782714844 121188.859375 144.10202026367188 298232.40625 145.05271911621094 38780.0234375 145.13662719726562 41401.19140625 147.07655334472656 172464.515625 147.1129608154297 1776209.5 154.08641052246094 100138.4140625 154.12266540527344 174909.328125 157.00765991210938 37405.7421875 157.09735107421875 64585.39453125 162.05076599121094 41064.05078125 166.9374542236328 42398.44140625 167.11801147460938 46569.015625 172.0970001220703 443674.4375 178.8557891845703 44012.3671875 179.45083618164062 43026.30078125 179.4659881591797 37603.3828125 181.1337127685547 1009732.375 183.54873657226562 45199.2890625 185.0922393798828 246937.390625 199.1080322265625 84800.1484375 199.14431762695312 3674897.5 213.08734130859375 46577.85546875 213.39207458496094 45438.21484375 217.15496826171875 258327.453125 219.48374938964844 41093.98828125 227.70111083984375 39609.8125 230.1500701904297 86584.6484375 248.16090393066406 175916.28125 256.1660461425781 78588.8203125 282.1815490722656 150806.6875 283.1655578613281 52964.48046875 300.19207763671875 1576098.875 308.2205810546875 48920.7890625 318.20269775390625 3473450.75 318.2288818359375 81754.421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDU PEPMASS=380.218048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Lys-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,2-6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PFOZXQRFVIVAKS-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDU USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDU SCANS=651 ADDUCT=[M+H]+ EXACTMASS=379.21072 FORMULA=C19H29N3O5 SPLASH=splash10-003r-4901000000-fc0c06ca166c3c65c408 MS2_EXPLAINED_INTENSITY=0.9023 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.039398193359375 44658.18359375 56.04954528808594 152206.640625 62.03818130493164 46920.265625 64.30802917480469 45571.34765625 67.05435180664062 101223.5390625 69.06993103027344 163242.78125 70.06517791748047 214421.015625 71.0491714477539 201657.0625 74.95162963867188 45573.484375 76.74601745605469 50753.203125 84.04435729980469 104442.953125 84.08081817626953 13034242.0 84.08377075195312 47095.3203125 84.08412170410156 39620.53515625 84.08502960205078 55014.203125 85.06480407714844 63043.76171875 91.05430603027344 1221468.125 93.05043029785156 43087.046875 100.45654296875 48389.00390625 101.04792022705078 43346.2421875 101.10743713378906 349873.25 101.84967041015625 49930.9296875 104.24922943115234 50620.50390625 107.04925537109375 164997.9375 109.06491088867188 62938.05859375 111.00288391113281 42726.515625 111.09180450439453 127612.7890625 112.07582092285156 421017.6875 114.85868835449219 42892.31640625 115.81940460205078 44004.59765625 118.06532287597656 92524.7265625 119.04931640625 1158167.625 123.04417419433594 87262.453125 124.58686065673828 44225.578125 126.01471710205078 41477.44140625 128.11871337890625 42551.90625 128.8909454345703 46199.859375 129.10240173339844 11257108.0 130.05007934570312 92524.75 130.08642578125 1903951.125 136.0758514404297 9417830.0 139.55311584472656 47211.0 147.0439453125 71641.7109375 147.07655334472656 147102.15625 147.11294555664062 2981179.5 147.11618041992188 39211.10546875 151.43142700195312 47079.59765625 153.044921875 52788.6015625 154.12283325195312 216211.8125 165.05467224121094 50916.12109375 181.13377380371094 821902.3125 182.08120727539062 160887.75 183.0601043701172 52929.18359375 191.484130859375 49600.015625 197.5713348388672 40044.1171875 199.14431762695312 3051366.5 199.1492156982422 55637.26953125 206.1177215576172 1051456.75 212.10980224609375 47787.41796875 217.15496826171875 355668.34375 234.11265563964844 375845.75 239.28182983398438 50820.921875 274.17633056640625 170207.59375 278.0729064941406 60327.109375 310.1766357421875 142475.875 334.2128601074219 48128.328125 337.9844665527344 59436.2265625 344.1963195800781 48669.75 362.2075500488281 235843.59375 363.19134521484375 51683.9765625 380.2182922363281 4356280.5 380.240966796875 63408.13671875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDV PEPMASS=303.13724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=C4_0_dipept+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Butyryl-Met-Thr (known isomers: 1; isobaric peaks in run: 1) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5S/c1-4-5-10(17)14-9(6-7-21-3)12(18)15-11(8(2)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11+/m1/s1 INCHIAUX=LFUQOPKWFOYKJW-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDV SCANS=1114 ADDUCT=[M-H2O+H]+ EXACTMASS=320.14059 FORMULA=C13H24N2O5S SPLASH=splash10-0udi-9617000000-b1c39250a154640d4ef8 MS2_EXPLAINED_INTENSITY=0.6394 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.57192611694336 3114.712646484375 50.61933135986328 3046.93798828125 51.2736701965332 3212.57373046875 51.9157829284668 3479.2607421875 53.38982009887695 2872.70068359375 54.584136962890625 2897.560546875 55.054229736328125 5443.37744140625 55.55803680419922 3219.368896484375 56.0495491027832 172035.203125 56.3936767578125 3709.168212890625 56.49601364135742 2701.842041015625 57.033546447753906 50155.4609375 57.0699577331543 4688.38330078125 57.740718841552734 3285.307861328125 58.06517791748047 132045.46875 60.01321029663086 2887.620361328125 60.05567932128906 42908.01953125 61.01070022583008 122007.078125 64.43741607666016 3324.510986328125 65.4786148071289 3234.580322265625 66.93897247314453 2809.673583984375 67.05427551269531 5685.7666015625 67.09028625488281 3018.66015625 67.10415649414062 2849.3701171875 67.23287200927734 3188.621337890625 67.58519744873047 2878.301513671875 68.0494613647461 8284.2587890625 68.67693328857422 3070.960693359375 69.03353118896484 3409.450439453125 69.82638549804688 3258.349853515625 70.0633316040039 3967.18994140625 70.06515502929688 241797.5 71.0491714477539 60872.859375 71.0685043334961 21340.318359375 72.0682601928711 9489.462890625 72.08086395263672 15555.7021484375 74.05998992919922 7217.2763671875 75.02628326416016 11487.2431640625 75.04408264160156 43192.23046875 76.95850372314453 3825.601806640625 82.0650634765625 12891.453125 83.06038665771484 17121.658203125 84.04440307617188 293033.46875 84.0791015625 6795.158203125 84.0807876586914 250766.75 84.99308013916016 2875.076904296875 85.02842712402344 7207.1064453125 87.02629852294922 10668.4833984375 88.07565307617188 13845.9365234375 89.07908630371094 5038.24609375 90.87008666992188 2953.5751953125 91.07398223876953 2782.08056640625 94.06327056884766 3975.4111328125 94.06515502929688 64790.5703125 95.06034088134766 12385.279296875 96.06369018554688 5451.4423828125 96.08077239990234 8223.6259765625 97.07600402832031 9060.8603515625 98.06011962890625 14420.1865234375 98.09646606445312 72117.78125 100.03924560546875 6410.1552734375 100.07572937011719 3088.738037109375 100.25563049316406 2870.349853515625 101.15809631347656 3010.25732421875 102.01576232910156 2743.464111328125 102.05502319335938 60484.7734375 102.24383544921875 2829.566162109375 104.05289459228516 71216.703125 108.25255584716797 3159.201416015625 110.07132720947266 33589.61328125 110.09664154052734 16275.0947265625 110.09856414794922 2802.047607421875 111.09175872802734 68598.2578125 112.07572174072266 8988.201171875 112.08698272705078 27858.03125 113.0904312133789 6525.39990234375 114.10258483886719 5540.6943359375 115.08658599853516 14796.5517578125 116.07069396972656 40643.4375 116.08995056152344 5691.99951171875 117.07398223876953 3369.0166015625 120.0806884765625 4971.13623046875 122.06010437011719 21437.041015625 126.08831787109375 4854.6396484375 126.0914306640625 264348.28125 126.10259246826172 4047.13818359375 126.83515167236328 3036.267333984375 127.08654022216797 3190.96240234375 128.07069396972656 25161.748046875 128.10708618164062 12715.30078125 129.102294921875 15261.43359375 130.0499725341797 5099.78369140625 130.06858825683594 26778.779296875 130.0863037109375 7934.701171875 130.09765625 19918.890625 133.03189086914062 56416.7109375 139.08665466308594 35344.1640625 140.23223876953125 2987.326416015625 141.08522033691406 4660.15087890625 144.08387756347656 3890.928466796875 150.05836486816406 35427.984375 154.08641052246094 23975.546875 156.07667541503906 9502.95703125 157.1082763671875 5344.94775390625 158.09255981445312 17568.18359375 159.0952911376953 9033.6923828125 163.1229705810547 3801.512939453125 167.58404541015625 3194.522705078125 168.81570434570312 3497.53125 170.0634765625 9208.5634765625 172.096923828125 20409.814453125 175.11410522460938 4383.17626953125 175.11903381347656 97187.0078125 176.07403564453125 123426.2734375 181.13360595703125 39686.12109375 185.0923614501953 17814.052734375 187.08999633789062 15660.5146484375 190.05316162109375 19348.11328125 208.03453063964844 3337.755615234375 209.12850952148438 45700.4609375 211.10760498046875 31341.7265625 211.1272430419922 5601.669921875 216.06932067871094 4527.92626953125 216.11712646484375 4770.43408203125 227.1502227783203 3945.494140625 228.15414428710938 6512.01806640625 229.1370086669922 9701.369140625 233.0956573486328 26161.255859375 246.1646270751953 5379.27099609375 250.1669158935547 3106.754150390625 255.13412475585938 32191.16796875 257.13201904296875 92575.4140625 259.1112976074219 7463.38818359375 270.0326843261719 3589.1767578125 285.2039489746094 5556.32568359375 286.1871032714844 16388.23046875 303.13739013671875 1012625.8125 303.1600646972656 5474.77880859375 303.1864318847656 131171.3125 303.2140808105469 313990.25 304.1862487792969 3354.007568359375 318.3913269042969 2976.086181640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDW PEPMASS=330.201996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Ala-Asn (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C15H27N3O5/c1-3-4-5-6-7-8-13(20)17-10(2)14(21)18-11(15(22)23)9-12(16)19/h10-11H,3-9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BEIGHRMEDNVGSK-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDW SCANS=683 ADDUCT=[M+H]+ EXACTMASS=329.19507 FORMULA=C15H27N3O5 SPLASH=splash10-003r-8922000000-53ea7b81c437eba277ba MS2_EXPLAINED_INTENSITY=0.8703 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.221126556396484 26863.6875 53.991424560546875 25513.40625 55.054359436035156 31665.572265625 56.049530029296875 152233.234375 57.069915771484375 1196937.5 60.6240234375 24110.830078125 61.539337158203125 23317.033203125 62.611915588378906 24104.59765625 62.74312210083008 26078.9609375 67.05424499511719 200028.9375 68.543701171875 24574.935546875 69.06986236572266 115340.421875 70.02867889404297 39435.3984375 70.065185546875 76696.2890625 70.7461929321289 25241.724609375 71.1029052734375 25776.90625 76.03939819335938 28501.994140625 83.06037902832031 298468.96875 83.24180603027344 26276.912109375 84.0427474975586 37769.19140625 84.04437255859375 762908.5 84.07738494873047 34606.63671875 84.08074951171875 8880046.0 84.08350372314453 30637.84765625 84.08406066894531 27195.078125 85.06480407714844 27803.5234375 86.09644317626953 184407.1875 87.0552978515625 405754.75 88.0757827758789 36467.015625 100.76248168945312 26631.578125 101.07099151611328 142378.984375 101.10745239257812 138018.921875 102.05496215820312 33056.9296875 104.33977508544922 24160.892578125 107.20049285888672 28141.76953125 109.10122680664062 106412.265625 110.48131561279297 28459.318359375 111.0916748046875 113453.84375 111.39060974121094 24512.583984375 112.07566833496094 179874.1875 112.20195770263672 25538.787109375 113.07111358642578 32524.40625 121.00588989257812 25030.671875 124.03927612304688 63910.80859375 126.12781524658203 77641.546875 127.1117935180664 403241.34375 129.10227966308594 7879233.0 130.04991149902344 348067.46875 130.08631896972656 657279.0625 132.79209899902344 28194.28125 133.06068420410156 58936.046875 139.4142608642578 27371.369140625 141.10226440429688 69982.6640625 144.04248046875 26261.216796875 144.13833618164062 496509.78125 147.0764617919922 353729.0 147.11282348632812 649666.0 148.308837890625 28191.79296875 156.1383514404297 63261.63671875 168.6888427734375 23354.384765625 170.04461669921875 61664.69140625 170.08120727539062 31001.521484375 184.13323974609375 122379.5859375 186.0872344970703 45574.19921875 186.12371826171875 91234.0625 187.0715789794922 80643.4453125 187.10769653320312 119212.5703125 191.34609985351562 24756.5234375 195.9998016357422 26404.68359375 199.14419555664062 80819.703125 204.12954711914062 29964.509765625 204.13442993164062 309779.75 210.1851043701172 145219.921875 211.3461151123047 25455.849609375 212.58950805664062 22574.408203125 213.16006469726562 45397.296875 213.86154174804688 29646.357421875 214.1619415283203 23035.283203125 214.3175048828125 24328.830078125 224.9783477783203 25024.744140625 227.17538452148438 82474.4375 237.1961669921875 412551.4375 241.15444946289062 136726.046875 255.1704864501953 275157.125 255.20677185058594 1306247.0 267.1703796386719 56307.5078125 273.21746826171875 46240.015625 303.177490234375 27741.470703125 312.22821044921875 100827.296875 313.2115478515625 44772.78125 330.2127380371094 93659.0859375 330.23876953125 2980572.75 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDX PEPMASS=416.250031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C18H33N5O6/c1-2-3-4-5-6-9-14(24)22-12(8-7-10-21-18(19)20)16(27)23-13(17(28)29)11-15(25)26/h12-13H,2-11H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H4,19,20,21)/t12-,13-/m0/s1 INCHIAUX=FXPPJQJAPBCNLF-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDX SCANS=701 ADDUCT=[M+H]+ EXACTMASS=415.24308 FORMULA=C18H33N5O6 SPLASH=splash10-014i-9610500000-4e0ccf72371286bc63cf MS2_EXPLAINED_INTENSITY=0.6987 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.88640594482422 11532.2861328125 55.05425262451172 14567.1279296875 56.0495491027832 15005.48046875 56.68782424926758 10378.6767578125 57.06991195678711 482144.96875 58.0732421875 34112.69140625 60.055660247802734 310543.1875 67.05423736572266 67874.3984375 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301.2235107421875 239249.125 302.2272033691406 55423.37109375 303.22967529296875 12650.361328125 325.1844482421875 12901.7431640625 349.9078674316406 13082.9443359375 371.9053955078125 12029.5947265625 373.4366455078125 12926.580078125 382.2178039550781 10173.0078125 386.6140441894531 12993.2080078125 391.2818298339844 12654.9853515625 398.2402038574219 46920.578125 398.2583312988281 14906.654296875 399.2266540527344 11678.41015625 399.2427978515625 62418.14453125 416.25042724609375 3005935.5 416.2697448730469 778082.5625 416.3123474121094 208820.953125 417.2514343261719 16161.4189453125 426.4359130859375 11958.662109375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXDY PEPMASS=404.232348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H33N5O4S/c1-2-3-4-5-6-9-14(23)21-12(8-7-10-20-17(18)19)15(24)22-13(11-27)16(25)26/h12-13,27H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=JLRORQQABKHUEE-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXDY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXDY SCANS=723 ADDUCT=[M+H]+ EXACTMASS=403.22533 FORMULA=C17H33N5O4S SPLASH=splash10-003r-9610200000-27135ad9aa76784562ab MS2_EXPLAINED_INTENSITY=0.8683 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.120887756347656 14228.5693359375 55.05434799194336 28906.6796875 56.049564361572266 248496.8125 57.06993865966797 635994.8125 57.225196838378906 15525.5439453125 58.073246002197266 20952.021484375 58.99504089355469 48919.11328125 60.055667877197266 135265.90625 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FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4S/c1-2-3-4-5-6-7-15(22)20-14(10-26)16(23)21-13(17(24)25)8-12-9-18-11-19-12/h9,11,13-14,26H,2-8,10H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=MPXHTRMCXDJWMI-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXE1 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXE1 SCANS=738 ADDUCT=[M+H]+ EXACTMASS=384.18313 FORMULA=C17H28N4O4S SPLASH=splash10-03di-3911000000-545d842287708794edb3 MS2_EXPLAINED_INTENSITY=0.8913 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.33347702026367 9777.427734375 50.548004150390625 9960.2158203125 50.604671478271484 8945.1357421875 50.92273712158203 8805.5498046875 56.04954528808594 17871.27734375 57.06991195678711 226062.984375 58.99506378173828 97012.8828125 65.61992645263672 8738.4267578125 67.05424499511719 32946.33203125 68.0494155883789 15672.638671875 68.74808502197266 10018.0712890625 69.06981658935547 10315.9775390625 70.06515502929688 42643.66015625 74.06005096435547 35799.9453125 76.02155303955078 620515.875 77.96319580078125 9556.5556640625 81.04475402832031 38926.6875 81.06986236572266 15599.2958984375 82.05264282226562 31585.470703125 83.06037139892578 396344.40625 84.04434967041016 33086.5625 84.08075714111328 284042.625 85.73198699951172 9290.96484375 86.09644317626953 114837.984375 86.79280853271484 10886.2373046875 86.9898681640625 9747.669921875 93.04472351074219 221750.34375 95.06038665771484 239867.328125 95.06190490722656 6341.62451171875 99.56820678710938 10994.6240234375 108.05581665039062 20571.705078125 109.06341552734375 17649.880859375 109.10110473632812 17159.296875 110.06636810302734 15746.3115234375 110.07130432128906 3496826.5 110.07632446289062 8803.009765625 110.07901000976562 9516.0283203125 111.05537414550781 23152.103515625 111.06829833984375 18841.17578125 111.0746841430664 79808.359375 112.08699798583984 40551.6796875 116.60388946533203 9426.7900390625 125.0169906616211 23173.71484375 127.03250885009766 13754.6513671875 127.11181640625 34904.921875 129.10232543945312 170341.21875 130.0862579345703 19799.1171875 130.10525512695312 11254.6650390625 131.61575317382812 9303.9697265625 137.3284912109375 9527.7041015625 138.06605529785156 11716.2568359375 140.19500732421875 12540.107421875 147.11293029785156 47341.33984375 156.0767822265625 1680259.5 157.0801544189453 25434.982421875 168.0589599609375 66286.9375 179.0926971435547 14327.2841796875 191.06875610351562 15939.15234375 196.0541229248047 48882.5703125 202.12643432617188 11237.4931640625 207.08743286132812 14330.7236328125 212.20082092285156 12488.41796875 213.0804443359375 50741.26171875 219.6013946533203 10535.01171875 224.0489501953125 17971.705078125 236.17587280273438 264445.9375 241.07550048828125 70001.9296875 242.702880859375 9126.8828125 255.2068634033203 35600.015625 257.8215026855469 9026.556640625 259.0860290527344 191023.59375 264.1707458496094 291610.84375 266.1768798828125 11099.1103515625 280.85107421875 9672.8095703125 289.20233154296875 9855.880859375 296.1920471191406 9205.431640625 333.1920471191406 16645.3671875 337.7039489746094 9629.94140625 351.20294189453125 14725.4921875 367.1799011230469 110151.6953125 367.2237243652344 12293.365234375 385.19036865234375 672157.6875 385.2344665527344 34373.90234375 385.26495361328125 56444.36328125 386.3016357421875 57066.0625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXE2 PEPMASS=402.259521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Glu-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Gln-Gln (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Gln-Tyr (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C22H33N3O6/c1-2-3-4-5-6-7-20(28)24-17(12-13-19(23)27)21(29)25-18(22(30)31)14-15-8-10-16(26)11-9-15/h8-11,17-18,26H,2-7,12-14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=QDHBMJAFBPDIKO-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXE7 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXE7 SCANS=668 ADDUCT=[M+H]+ EXACTMASS=435.23694 FORMULA=C22H33N3O6 SPLASH=splash10-0040-5910100000-6852c18cb1a563327606 MS2_EXPLAINED_INTENSITY=0.9078 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.68904495239258 22291.6171875 55.959476470947266 23980.107421875 56.04954147338867 118390.1953125 57.069915771484375 473850.90625 58.1993408203125 21571.1640625 64.95384979248047 24797.771484375 67.05430603027344 88683.3828125 69.06987762451172 66642.171875 70.06510925292969 46292.04296875 70.81033325195312 21903.931640625 71.0028076171875 25327.3046875 71.02462768554688 29580.330078125 72.58214569091797 23874.31640625 77.65464782714844 22886.267578125 78.2153091430664 23154.501953125 83.06034851074219 182749.546875 84.04435729980469 727848.8125 84.08074188232422 6838900.5 84.08411407470703 34709.140625 90.89802551269531 22270.107421875 91.05421447753906 1020178.9375 91.05565643310547 18172.814453125 91.05603790283203 34519.15625 95.04914855957031 34720.140625 98.09654998779297 27792.61328125 99.36205291748047 24129.91796875 100.5654525756836 23911.544921875 101.07096099853516 72598.7890625 101.10731506347656 144048.15625 107.0491943359375 123660.8125 109.06483459472656 25481.22265625 109.10113525390625 37676.75 111.05426788330078 21440.72265625 111.09186553955078 107671.0546875 112.07566833496094 67429.640625 115.11011505126953 21640.357421875 118.06500244140625 42552.54296875 119.04917907714844 836739.0 123.04389190673828 25673.927734375 129.0659942626953 42341.19921875 129.10227966308594 5283633.0 130.04989624023438 468508.65625 130.08627319335938 760338.0625 136.07569885253906 4786295.5 136.0784912109375 22368.7578125 140.34059143066406 23415.791015625 144.1382293701172 254508.34375 146.74929809570312 24451.939453125 147.04405212402344 29713.005859375 147.07643127441406 814444.5625 147.11282348632812 1512476.25 157.48904418945312 24947.970703125 165.05419921875 23810.095703125 166.0483856201172 24028.5078125 169.3115234375 25590.564453125 182.08094787597656 39904.07421875 193.41400146484375 23200.642578125 203.82809448242188 24077.859375 210.18495178222656 69651.203125 237.1962127685547 259990.21875 255.1705780029297 166091.796875 255.2067108154297 1246262.5 255.21534729003906 27495.708984375 262.18017578125 464839.3125 273.21746826171875 152911.96875 290.1750183105469 234346.53125 310.1761779785156 103579.7890625 330.2382507324219 63325.3828125 331.8623352050781 22261.705078125 341.181640625 22827.796875 418.2701416015625 86402.9453125 425.6966857910156 22516.095703125 436.280517578125 2105671.25 436.3004455566406 44106.51953125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXE8 PEPMASS=358.24453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Gly-Arg (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H31N5O4/c1-2-3-4-5-6-9-13(22)20-11-14(23)21-12(15(24)25)8-7-10-19-16(17)18/h12H,2-11H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H4,17,18,19)/t12-/m0/s1 INCHIAUX=YFFTTZUYRDKJFW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXE8 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXE8 SCANS=852 ADDUCT=[M+H]+ EXACTMASS=357.2376 FORMULA=C16H31N5O4 SPLASH=splash10-003r-9512000000-04b335cd455e25a0440d MS2_EXPLAINED_INTENSITY=0.8303 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 54.38957977294922 7430.96826171875 56.04955291748047 63312.87109375 57.069942474365234 258477.34375 58.06517028808594 19050.66796875 58.07332992553711 27299.2578125 60.044437408447266 316629.9375 60.20826721191406 7009.3515625 61.01076126098633 14239.4013671875 61.62632369995117 7530.97509765625 62.56643295288086 6984.462890625 64.5433349609375 6844.798828125 67.05429077148438 46062.61328125 69.06993103027344 14637.87890625 70.02877044677734 13344.7431640625 70.065185546875 52303.50390625 70.07318115234375 7439.1220703125 71.06851196289062 10988.275390625 72.08084106445312 52340.05078125 74.06007385253906 167171.390625 74.27532958984375 6757.21337890625 75.05705261230469 8030.50732421875 75.06342315673828 38113.44140625 81.06982421875 8311.7744140625 82.06510162353516 9689.083984375 83.06047058105469 9664.4931640625 84.04440307617188 124750.0546875 84.0807876586914 1820848.5 84.08413696289062 8226.2255859375 85.06470489501953 12845.5244140625 86.09645080566406 244112.21875 87.05538940429688 43829.91015625 87.09978485107422 48801.16796875 88.03936004638672 19722.970703125 94.06519317626953 12823.5556640625 96.65689849853516 7221.24169921875 96.67261505126953 6857.4873046875 98.09658813476562 9244.5068359375 101.07101440429688 10422.8876953125 101.10746002197266 37180.703125 102.05497741699219 19292.541015625 102.0915756225586 8598.9140625 103.05815124511719 7566.96484375 104.01742553710938 6238.02734375 106.44181823730469 6914.0009765625 108.1004409790039 6124.17431640625 109.10128784179688 23600.716796875 110.84105682373047 7823.2529296875 111.09170532226562 18906.8046875 112.07579803466797 24669.115234375 112.15147399902344 6266.16259765625 125.07096862792969 9864.8447265625 126.12801361083984 11698.197265625 127.11185455322266 35889.38671875 128.07081604003906 8120.90283203125 129.10235595703125 1170582.25 129.24435424804688 7168.7001953125 130.04994201660156 63854.38671875 130.08636474609375 185612.875 132.10206604003906 41142.28515625 133.06085205078125 27543.154296875 133.1053466796875 7472.92529296875 144.13845825195312 21709.927734375 147.07662963867188 51765.11328125 147.11288452148438 230949.078125 148.5861053466797 7915.71142578125 153.10235595703125 12494.53515625 158.58062744140625 6600.90087890625 161.09718322753906 6648.8798828125 168.13821411132812 19477.5390625 178.10821533203125 9035.5458984375 183.1578826904297 10034.701171875 186.14889526367188 17576.201171875 196.13345336914062 13812.6943359375 198.1234893798828 8969.8642578125 199.0715789794922 8652.9248046875 199.10804748535156 33151.046875 199.70590209960938 6434.35693359375 200.16456604003906 25261.958984375 201.1680450439453 28799.109375 210.18539428710938 15893.63671875 212.20103454589844 27648.837890625 213.20443725585938 26423.16796875 214.1438751220703 33401.66015625 216.1343994140625 24871.52734375 226.1805419921875 11889.208984375 228.1595458984375 20537.84765625 229.1632843017578 34739.8359375 234.14529418945312 34128.51953125 237.19625854492188 55433.3359375 240.1956787109375 44642.15625 241.19918823242188 16893.669921875 242.90249633789062 7550.1318359375 253.71600341796875 6982.08935546875 255.17190551757812 6267.279296875 255.2069091796875 221237.75 259.8389587402344 7228.90673828125 273.2173767089844 32366.912109375 314.1978759765625 13401.11328125 324.2279968261719 45981.23046875 325.1761779785156 8759.134765625 342.20233154296875 30110.451171875 342.2382507324219 122603.875 360.18817138671875 12312.32421875 360.2034606933594 107999.140625 360.24951171875 471046.21875 366.9103698730469 6819.62841796875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXE9 PEPMASS=369.212856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-13(8-12-9-18-11-19-12)16(24)21-14(10-22)17(25)26/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PEZNXQIGIBLDLV-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXE9 USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXE9 SCANS=715 ADDUCT=[M+H]+ EXACTMASS=368.20597 FORMULA=C17H28N4O5 SPLASH=splash10-03di-2922000000-1ead6564ce1bb6029d7f MS2_EXPLAINED_INTENSITY=0.8826 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.35993194580078 15684.9130859375 54.44947052001953 19810.12890625 57.06992721557617 260918.5 57.534427642822266 16022.146484375 58.365745544433594 14664.6044921875 59.0173225402832 14581.0966796875 60.04444885253906 492226.25 61.16135025024414 15824.0283203125 67.05422973632812 20305.564453125 68.04949951171875 26527.197265625 68.48121643066406 16403.224609375 69.95188903808594 16860.666015625 70.06519317626953 122008.90625 71.53897094726562 14459.0478515625 81.04484558105469 31624.470703125 81.8492202758789 15273.0185546875 82.05258178710938 39146.8359375 83.06038665771484 382118.09375 84.08073425292969 28209.17578125 93.0447769165039 221870.34375 95.05842590332031 20254.13671875 95.0604019165039 364542.75 106.34221649169922 15722.5390625 108.05587005615234 19692.427734375 108.25313568115234 16171.2470703125 109.10114288330078 32575.7109375 110.07133483886719 5443294.0 110.07611083984375 28221.681640625 111.05537414550781 28232.501953125 112.0870590209961 30876.34765625 121.03974151611328 22536.328125 121.92085266113281 16268.8330078125 122.0713882446289 51224.34765625 124.08704376220703 38949.03125 127.05958557128906 16911.380859375 127.11180877685547 57924.38671875 129.26345825195312 16690.203125 134.07138061523438 41975.09375 136.0868682861328 27306.80078125 138.06639099121094 34778.17578125 150.06614685058594 28067.568359375 152.08192443847656 103101.21875 153.76959228515625 15219.03125 156.0768280029297 2993967.25 162.0661163330078 30090.892578125 163.09783935546875 46211.23046875 166.06109619140625 33098.8671875 167.09286499023438 64498.20703125 178.3342742919922 16129.30078125 179.0928955078125 80868.3359375 180.07664489746094 22986.01171875 181.1083221435547 17354.841796875 183.14930725097656 28570.595703125 186.14886474609375 18021.296875 193.6641845703125 17385.373046875 196.07180786132812 33062.90234375 197.10377502441406 44801.9921875 207.08786010742188 83072.8046875 208.07186889648438 57730.83203125 212.47239685058594 17791.85546875 214.14390563964844 63254.57421875 224.16415405273438 16774.919921875 225.0983428955078 354652.03125 236.1758575439453 609177.0625 243.1088409423828 303931.03125 264.1708679199219 791568.5 264.1802062988281 20522.78515625 277.2026062011719 21785.25 282.1811218261719 48432.00390625 289.20263671875 17310.548828125 303.47686767578125 15041.9931640625 305.1976013183594 19076.44921875 321.19219970703125 128152.359375 333.1922302246094 109810.3515625 344.9788513183594 17589.076171875 351.2027282714844 633835.0625 366.4779052734375 17459.86328125 369.19769287109375 29818.75 369.2134094238281 1435420.5 370.27020263671875 42122.21875 381.0787048339844 16374.5654296875 391.8031311035156 16887.68359375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEA PEPMASS=370.269806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N3O4/c1-2-3-4-5-6-12-17(23)21-15(10-7-8-13-20)18(24)22-14-9-11-16(22)19(25)26/h15-16H,2-14,20H2,1H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=JBMZQANHRSXQJI-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEA USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEA SCANS=730 ADDUCT=[M+H]+ EXACTMASS=369.26276 FORMULA=C19H35N3O4 SPLASH=splash10-00di-9412000000-fa14f40c67f5033e5810 MS2_EXPLAINED_INTENSITY=0.7905 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.70558166503906 11828.173828125 50.83040237426758 12149.6591796875 56.04955291748047 16244.3173828125 56.512451171875 11323.2705078125 57.0699462890625 313386.09375 58.650089263916016 11344.8134765625 60.04444122314453 103744.28125 60.184104919433594 11733.4892578125 60.784034729003906 11315.5263671875 61.04777145385742 17520.03515625 64.59798431396484 10487.1689453125 67.05426788330078 28035.083984375 68.04950714111328 22694.443359375 70.02873229980469 23838.935546875 70.0497817993164 10538.3203125 70.06272888183594 25922.552734375 70.06512451171875 5858867.0 70.0679931640625 9362.916015625 70.06842041015625 17589.505859375 70.06952667236328 10097.2822265625 70.0810317993164 12940.478515625 71.06843566894531 11527.32421875 81.05184936523438 10566.328125 83.0604019165039 87318.7421875 84.04444122314453 67403.8125 84.06368255615234 30059.673828125 84.0807876586914 529951.6875 88.03923034667969 12648.337890625 88.22122955322266 10711.607421875 93.0448226928711 59085.21875 94.0481185913086 16704.837890625 95.06036376953125 60150.9140625 96.063720703125 29907.498046875 97.92041015625 10274.240234375 98.09645080566406 45083.05859375 100.07540130615234 11140.2138671875 101.10741424560547 48646.69140625 107.65425872802734 10689.1708984375 109.10127258300781 23858.10546875 109.3248519897461 10724.9111328125 110.07135772705078 947118.1875 110.07487487792969 13450.0556640625 111.06838989257812 61178.265625 111.07471466064453 335133.84375 111.07711029052734 8883.5615234375 112.73601531982422 10688.4052734375 115.08683776855469 17341.365234375 118.89096069335938 9409.0615234375 121.78194427490234 9276.19140625 127.11180114746094 98603.4375 129.10231018066406 144436.140625 130.04986572265625 25008.873046875 130.0863800048828 67781.359375 136.03932189941406 12726.8759765625 139.7366485595703 9032.126953125 147.1128692626953 42223.20703125 147.89317321777344 10984.259765625 152.0770721435547 10269.97265625 154.33834838867188 10778.830078125 156.0768585205078 289540.9375 157.0738067626953 20457.603515625 157.08010864257812 136623.828125 170.29556274414062 10401.6416015625 173.0924530029297 17544.197265625 179.092529296875 13249.3251953125 180.0957489013672 11333.4853515625 196.16970825195312 968006.8125 211.99171447753906 15772.474609375 224.1646270751953 931230.875 225.09869384765625 13779.990234375 226.1017608642578 26233.390625 226.15524291992188 27311.837890625 227.10247802734375 12757.1337890625 237.1791534423828 54434.4375 243.10882568359375 18711.884765625 244.11199951171875 24809.447265625 244.12942504882812 26340.3125 244.1656494140625 81803.546875 264.1708679199219 27827.142578125 265.1741638183594 49682.9921875 273.2173767089844 13106.634765625 322.1965637207031 12085.015625 325.1754150390625 25303.125 352.206787109375 54257.05078125 352.2595520019531 11937.98046875 352.8114013671875 11302.4697265625 370.2168273925781 143960.359375 370.2339172363281 37205.35546875 370.2544250488281 16287.232421875 370.27008056640625 1616249.25 380.07354736328125 10210.5732421875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEB PEPMASS=360.249023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Ser (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-13(9-7-8-11-18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FPMQAWNLZMLMOE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEB USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEB SCANS=700 ADDUCT=[M+H]+ EXACTMASS=359.24202 FORMULA=C17H33N3O5 SPLASH=splash10-003r-9712000000-f9ec38e10236b88850db MS2_EXPLAINED_INTENSITY=0.8902 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.02925491333008 11842.3125 53.538570404052734 11956.1611328125 55.05427932739258 32127.509765625 55.638526916503906 13527.9453125 56.049537658691406 114455.640625 57.033573150634766 15142.4384765625 57.0699348449707 717317.625 59.049232482910156 17639.669921875 59.82630157470703 12234.4892578125 60.044437408447266 1038888.8125 63.52975845336914 12221.4970703125 63.7230339050293 10906.375 64.71466827392578 11039.1416015625 67.05425262451172 93075.3046875 69.06993103027344 52212.62109375 70.02877044677734 45481.640625 70.0651626586914 139729.640625 71.04920196533203 16308.0078125 71.06858825683594 30417.6796875 72.08082580566406 20455.41796875 73.01619720458984 11590.6181640625 74.0600814819336 179225.59375 74.19715118408203 12781.9306640625 83.06037902832031 65582.71875 84.04277038574219 19233.380859375 84.04439544677734 435602.96875 84.07740020751953 14336.439453125 84.07794189453125 14845.6865234375 84.08075714111328 5083132.0 84.08370208740234 24600.2265625 84.08415222167969 14143.8583984375 84.87028503417969 15286.998046875 85.06478881835938 44065.01953125 87.05529022216797 259385.96875 88.03929138183594 28629.669921875 88.0757064819336 15060.0322265625 88.2735366821289 14547.0947265625 88.54769134521484 15010.5205078125 92.54510498046875 12413.3212890625 94.0650863647461 18485.859375 95.06035614013672 19761.486328125 95.1095199584961 12867.8583984375 98.09648895263672 18308.00390625 101.07100677490234 42287.3046875 101.10736083984375 104379.8828125 102.0550765991211 39943.296875 102.0914077758789 17584.83203125 106.03580474853516 13451.068359375 106.05001831054688 15487.7099609375 109.10128021240234 38179.3828125 111.0553207397461 17042.25 111.0916976928711 66872.8125 112.07579040527344 86167.4453125 112.08699035644531 23244.05859375 113.09027099609375 22042.052734375 115.04999542236328 14958.9609375 115.0866470336914 15893.173828125 116.03435516357422 23195.1484375 117.55516052246094 12923.0029296875 120.06560516357422 15655.4736328125 126.12787628173828 35230.94921875 127.11181640625 139105.703125 128.07066345214844 19342.15625 129.10231018066406 3455411.75 130.04991149902344 296234.1875 130.08631896972656 617771.8125 130.36349487304688 13847.501953125 133.06092834472656 101112.359375 136.03952026367188 20652.732421875 137.56480407714844 12012.046875 138.92567443847656 13500.2705078125 142.08615112304688 14511.8408203125 144.13827514648438 119372.421875 147.0764617919922 375234.03125 147.10968017578125 14745.9697265625 147.1128692626953 749617.3125 151.9957275390625 13306.0322265625 153.0659637451172 26528.904296875 153.10226440429688 38275.4765625 159.07647705078125 12499.7666015625 168.13819885253906 61096.62890625 171.07647705078125 28306.599609375 171.11280822753906 17048.703125 181.0972900390625 22561.978515625 186.1487579345703 34287.08203125 196.13299560546875 34900.484375 199.07159423828125 39708.44140625 199.10780334472656 84001.0703125 200.16436767578125 20171.0859375 204.49057006835938 12356.6904296875 210.18548583984375 85606.5390625 213.159912109375 34761.890625 214.1439208984375 118308.59375 216.0981903076172 41482.06640625 216.1343536376953 74822.515625 226.7450408935547 14108.1865234375 227.1752471923828 20785.84765625 228.1595001220703 29233.33203125 234.14491271972656 143933.578125 237.19619750976562 195511.84375 241.15493774414062 71685.21875 255.17037963867188 48568.78125 255.20681762695312 693934.625 268.19268798828125 13604.13671875 273.2175598144531 79735.515625 315.2342529296875 11926.7119140625 324.2278137207031 66473.796875 325.1758728027344 48673.08984375 342.2026672363281 140303.453125 342.2388916015625 309294.1875 343.1873779296875 17188.607421875 343.2226867675781 19790.341796875 360.202880859375 44698.9296875 360.2494812011719 1657933.25 382.4653625488281 13539.5869140625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEC PEPMASS=359.199463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H32N2O5S/c1-4-5-6-7-8-9-14(21)18-13(10-11-25-3)16(22)19-15(12(2)20)17(23)24/h12-13,15,20H,4-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=GODMLFCEZRKBCU-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEC USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEC SCANS=986 ADDUCT=[M-H2O+H]+ EXACTMASS=376.20319 FORMULA=C17H32N2O5S SPLASH=splash10-0a4i-9416000000-ec5a1f26b75024bc80c9 MS2_EXPLAINED_INTENSITY=0.648 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.8474235534668 2900.172607421875 55.054283142089844 17410.11328125 56.049530029296875 120365.453125 56.322689056396484 3044.173583984375 57.033538818359375 35332.3671875 57.06991958618164 161761.53125 57.071258544921875 3642.01708984375 57.472049713134766 2941.89892578125 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)29-20(16-18-22(27)31)25(34)30-21(26(35)36)17-19-23(28)32/h20-21H,2-19H2,1H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=RENVVVBSJZLRKT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXED USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXED SCANS=1602 ADDUCT=[M+H]+ EXACTMASS=512.35739 FORMULA=C26H48N4O6 SPLASH=splash10-001i-9611000000-8f15c40b29940db713de MS2_EXPLAINED_INTENSITY=0.8743 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049537658691406 6878.78173828125 56.215633392333984 2793.617919921875 56.69369125366211 2635.345703125 57.069915771484375 3724.39501953125 62.693450927734375 2650.768798828125 68.30888366699219 2877.453125 69.07002258300781 3309.0048828125 71.0855941772461 5730.75537109375 83.06043243408203 27598.0078125 84.04444122314453 114323.6484375 84.07913970947266 4918.8916015625 84.08082580566406 144343.75 87.32614135742188 2959.246337890625 89.05984497070312 4799.2783203125 91.7353744506836 3270.912841796875 94.13014221191406 2812.311279296875 95.08562469482422 5769.47021484375 99.72321319580078 2893.49072265625 101.07100677490234 13182.6904296875 102.05498504638672 3963.3701171875 105.06991577148438 15497.4248046875 120.90754699707031 3001.870361328125 129.10243225097656 85170.8046875 130.05007934570312 44294.85546875 130.0863800048828 6495.2392578125 133.4724578857422 3203.906005859375 147.07656860351562 63353.5859375 147.0802001953125 4784.54931640625 147.11305236816406 9418.646484375 169.18373107910156 3276.642333984375 170.0280303955078 3145.146484375 207.82272338867188 3043.875732421875 210.64691162109375 3308.311279296875 216.88209533691406 3353.897705078125 217.3339385986328 3462.373779296875 228.19691467285156 3063.54296875 237.40521240234375 3020.052001953125 256.2637939453125 32883.99609375 258.1092529296875 3481.24267578125 271.3554992675781 2579.39990234375 277.3583679199219 3124.26904296875 283.8763122558594 2885.3388671875 325.9435119628906 3304.1591796875 339.3010559082031 4502.01708984375 340.4513244628906 2568.45703125 342.0177001953125 3300.570556640625 367.2958679199219 22475.9453125 367.33197021484375 22676.873046875 374.0182189941406 2800.230224609375 461.1874694824219 2975.39404296875 513.4013671875 15106.3896484375 513.4381103515625 12733.4189453125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEE PEPMASS=495.353863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Gln-Gln (known isomers: 0; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)29-20(16-18-22(27)31)25(34)30-21(26(35)36)17-19-23(28)32/h20-21H,2-19H2,1H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)(H,35,36)/t20-,21-/m0/s1 INCHIAUX=RENVVVBSJZLRKT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEE USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEE SCANS=1848 ADDUCT=[M-H2O+H]+ EXACTMASS=512.35739 FORMULA=C26H48N4O6 SPLASH=splash10-03di-2901200000-6b088c12abd133af65f4 MS2_EXPLAINED_INTENSITY=0.6767 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 53.10075378417969 2685.096435546875 62.412322998046875 2625.12890625 62.539527893066406 2708.483154296875 68.27190399169922 2804.837890625 70.9635009765625 3264.13134765625 71.08565521240234 3790.17578125 72.31576538085938 3232.584228515625 74.06011199951172 10781.8798828125 83.0604248046875 14990.8017578125 84.06377410888672 3359.837158203125 89.05976867675781 3877.2548828125 93.04472351074219 8638.974609375 94.04818725585938 3441.48583984375 95.06043243408203 8490.5849609375 99.04401397705078 3762.46533203125 103.4563217163086 2810.58544921875 105.06999969482422 12115.3486328125 106.29796600341797 2571.6689453125 109.1865234375 2649.362060546875 110.0713882446289 151512.921875 110.07389831542969 5233.64013671875 111.0683822631836 5106.40869140625 111.07472229003906 30721.33984375 120.48500061035156 3065.8271484375 135.58932495117188 3322.15380859375 156.0769500732422 31591.94921875 157.08021545410156 9424.541015625 159.8776092529297 2899.24560546875 231.81240844726562 3057.53515625 257.1250305175781 3622.010986328125 282.2745666503906 3005.4072265625 349.3045654296875 9654.4267578125 376.2956848144531 3545.208984375 377.29931640625 21645.5234375 385.656982421875 2919.265625 445.4630432128906 3259.59765625 478.3467712402344 23081.705078125 496.3577880859375 35194.2578125 496.37982177734375 4812.57763671875 500.30963134765625 2817.96044921875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEF PEPMASS=548.405878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Palmitoyl-Lys-Tyr (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(36)33-27(17-15-16-23-32)30(37)34-28(31(38)39)24-25-19-21-26(35)22-20-25/h19-22,27-28,35H,2-18,23-24,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=CKHCMRMUMMQHIY-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEF USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEF SCANS=1637 ADDUCT=[M+H]+ EXACTMASS=547.39852 FORMULA=C31H53N3O5 SPLASH=splash10-003r-9801010000-c549bded1c845e004e81 MS2_EXPLAINED_INTENSITY=0.8174 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 60.934165954589844 3753.3759765625 67.0543212890625 6603.54345703125 69.24858093261719 2951.089111328125 70.49687194824219 2632.398193359375 77.36307525634766 3029.1953125 81.08454132080078 2583.752685546875 83.32540130615234 2648.783447265625 83.51789093017578 3176.150390625 84.08084106445312 329535.75 84.44822692871094 2947.060302734375 91.05426025390625 18665.005859375 92.21257019042969 3009.65966796875 92.6650161743164 3030.779052734375 101.10745239257812 11276.533203125 106.42205810546875 3167.38818359375 107.04927062988281 4652.61181640625 109.11446380615234 2894.309814453125 111.09176635742188 4944.53369140625 113.08660125732422 2761.591064453125 119.0493392944336 12040.6455078125 122.623046875 3233.238525390625 127.57408142089844 2812.771240234375 129.10243225097656 201374.421875 129.10568237304688 5149.0595703125 130.08639526367188 11870.4072265625 136.0758819580078 47578.46875 139.7899932861328 2829.4951171875 145.59365844726562 2695.8095703125 147.1128387451172 18223.421875 149.6017303466797 2679.877685546875 174.9210662841797 2721.724365234375 212.36312866210938 3274.7109375 220.5829315185547 3185.393798828125 221.60398864746094 2737.700927734375 227.36122131347656 3061.578369140625 281.9442138671875 3313.3154296875 286.9060974121094 3064.913330078125 304.30938720703125 3429.4619140625 310.1763610839844 3104.817138671875 311.59912109375 3364.06494140625 341.39044189453125 2935.7978515625 349.32220458984375 10281.8994140625 367.3322448730469 55440.72265625 378.66064453125 3443.968505859375 530.3972778320312 3789.4814453125 548.2986450195312 4496.3291015625 548.4058837890625 64531.64453125 548.4971313476562 3573.331298828125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEG PEPMASS=519.379333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEG USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEG SCANS=2745 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-000i-2900000000-d1ccdd7f75c84b1c919e MS2_EXPLAINED_INTENSITY=0.8803 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 58.432861328125 3575.83642578125 60.462100982666016 3008.23828125 65.2287826538086 2999.41162109375 67.57145690917969 2767.427490234375 69.97877502441406 2522.535400390625 72.08085632324219 23493.494140625 76.6562728881836 2838.658447265625 81.56751251220703 2719.78515625 84.05317687988281 3039.630126953125 87.36529541015625 2743.3759765625 88.03936767578125 8888.8076171875 91.05429077148438 57095.35546875 91.50775146484375 3291.514892578125 92.24340057373047 3043.04541015625 103.05437469482422 4167.548828125 103.74779510498047 3083.837158203125 105.20294189453125 2584.4892578125 106.81839752197266 2802.903076171875 118.06522369384766 5935.10595703125 118.0864486694336 9871.63671875 119.04934692382812 45788.91796875 120.08102416992188 30094.822265625 136.0758514404297 276737.5 162.48410034179688 2803.474853515625 166.08619689941406 13492.943359375 186.07235717773438 3079.419677734375 192.9114227294922 2630.73486328125 209.39613342285156 2704.72802734375 215.8858184814453 2824.14892578125 247.9233856201172 2761.005859375 262.7532043457031 3255.250244140625 263.96307373046875 3433.9453125 279.3628234863281 2841.35205078125 311.1365966796875 3325.1767578125 374.3058166503906 25976.216796875 382.7981262207031 2990.56005859375 402.30047607421875 12251.4853515625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEH PEPMASS=519.379334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C16_0_dipept2+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Palmitoyl-Tyr-Val (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEH USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEH SCANS=2811 ADDUCT=[M+H]+ EXACTMASS=518.37197 FORMULA=C30H50N2O5 SPLASH=splash10-00di-9401000000-17dd7a10a96f00d84252 MS2_EXPLAINED_INTENSITY=0.8462 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.0543212890625 11106.2431640625 68.06175994873047 3850.286865234375 68.65791320800781 2653.560546875 72.08085632324219 153918.96875 72.62667846679688 2757.223388671875 73.94001007080078 3141.072998046875 78.00802612304688 2590.734619140625 82.66101837158203 2900.127685546875 91.0543212890625 10396.541015625 94.42742156982422 3149.27490234375 97.9598159790039 2594.40869140625 102.6512222290039 2876.275634765625 104.49656677246094 2826.308837890625 119.04936218261719 6562.12060546875 120.0809326171875 6642.6650390625 123.04415893554688 4587.19677734375 126.00822448730469 2673.09228515625 128.2413330078125 2870.58203125 135.7630615234375 2815.40869140625 136.0758514404297 31188.1015625 165.05490112304688 5531.6767578125 170.61277770996094 3046.39990234375 176.0101776123047 2847.316650390625 182.08131408691406 21598.765625 197.4871368408203 3247.594482421875 211.39471435546875 2502.75048828125 214.70819091796875 2923.27734375 227.3880157470703 3107.50390625 303.6012878417969 2810.86376953125 310.31121826171875 15259.11328125 335.0524597167969 3513.605224609375 338.30596923828125 6291.185546875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEI PEPMASS=416.250244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Asp (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C18H33N5O6/c1-2-3-4-5-6-9-14(24)22-12(8-7-10-21-18(19)20)16(27)23-13(17(28)29)11-15(25)26/h12-13H,2-11H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H4,19,20,21)/t12-,13-/m0/s1 INCHIAUX=FXPPJQJAPBCNLF-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEI USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEI SCANS=703 ADDUCT=[M+H]+ EXACTMASS=415.24308 FORMULA=C18H33N5O6 SPLASH=splash10-014i-8610900000-c0baa27c9adc09333e3e MS2_EXPLAINED_INTENSITY=0.6079 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.41413497924805 16775.759765625 55.05432891845703 37002.11328125 57.0699462890625 498197.71875 58.07333755493164 27092.87890625 59.04912567138672 15904.4130859375 60.055686950683594 307583.1875 67.05432891845703 74936.828125 68.04949951171875 36442.60546875 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FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Arg-Cys (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H33N5O4S/c1-2-3-4-5-6-9-14(23)21-12(8-7-10-20-17(18)19)15(24)22-13(11-27)16(25)26/h12-13,27H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=JLRORQQABKHUEE-STQMWFEESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEJ USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEJ SCANS=708 ADDUCT=[M+H]+ EXACTMASS=403.22533 FORMULA=C17H33N5O4S SPLASH=splash10-003r-9830300000-547c9644de015f8edb2d MS2_EXPLAINED_INTENSITY=0.847 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.93203353881836 9415.2998046875 54.93212127685547 9960.0693359375 55.0543327331543 10783.6025390625 55.884429931640625 10615.095703125 56.04954528808594 178545.53125 57.0699348449707 494702.625 58.99510955810547 30213.927734375 60.05570983886719 103813.0703125 61.01072311401367 63033.19921875 61.23489761352539 9774.580078125 63.97697830200195 10033.6279296875 67.0542984008789 65562.3046875 69.0699234008789 31306.955078125 70.02741241455078 10493.8671875 70.06517028808594 957291.75 70.0669174194336 13551.6416015625 70.89102172851562 11299.7353515625 71.0492172241211 92897.078125 71.0684814453125 26289.328125 72.08084106445312 96617.640625 74.06005859375 58864.3984375 76.0215835571289 324168.96875 80.46176147460938 11384.3134765625 83.06040954589844 700405.0 84.04441833496094 1292279.625 84.06365966796875 13215.423828125 84.08080291748047 2497423.0 85.0284423828125 39034.4140625 85.04778289794922 39199.3046875 85.08415985107422 73502.6171875 85.08726501464844 11707.9365234375 87.02639770507812 19126.419921875 88.07575225830078 71640.8984375 94.06167602539062 13138.599609375 94.87171173095703 10074.5244140625 95.06043243408203 97271.5390625 97.07608795166016 56021.4609375 98.0601577758789 17108.693359375 101.07100677490234 174420.90625 101.10735321044922 44648.40625 102.05503845214844 135794.3125 103.05830383300781 18771.634765625 104.05289459228516 114992.71875 109.10126495361328 45647.1171875 111.0916976928711 41422.9375 112.07579803466797 53712.83203125 112.08702850341797 285385.0 113.07100677490234 35964.0859375 113.88443756103516 11797.529296875 114.10262298583984 48417.5078125 115.08672332763672 137607.6875 116.07074737548828 165938.46875 126.12789916992188 35962.3359375 127.1119155883789 67996.3984375 127.2654037475586 12136.357421875 129.06590270996094 85782.671875 129.10235595703125 2782830.5 130.0500030517578 219690.40625 130.08624267578125 20812.509765625 130.09754943847656 64520.29296875 130.1056671142578 90316.7109375 133.03184509277344 84335.1796875 134.73519897460938 9744.861328125 139.08670043945312 16066.5859375 140.0819549560547 14000.041015625 144.1383819580078 1189125.875 146.0382843017578 13733.837890625 147.11293029785156 33828.89453125 148.0602569580078 13453.1572265625 150.05845642089844 236932.8125 151.0618133544922 39081.2890625 158.0886688232422 21036.98046875 158.09254455566406 208424.203125 167.0815887451172 70349.0625 175.1190643310547 207321.96875 198.14898681640625 47024.828125 199.10794067382812 11903.412109375 199.1522674560547 40200.55078125 202.05357360839844 13463.8115234375 210.14883422851562 63146.828125 210.18539428710938 29199.4140625 213.08740234375 31420.974609375 219.07998657226562 14350.0986328125 227.17552185058594 242597.71875 230.1212158203125 23138.1796875 237.19625854492188 173451.828125 241.1907501220703 19032.939453125 242.1746063232422 22604.56640625 255.17047119140625 823268.875 255.1980743408203 19424.154296875 255.2068634033203 673683.125 256.2102966308594 19012.69921875 257.2132873535156 14881.2138671875 260.1065368652344 51696.28125 261.09075927734375 85640.90625 261.10113525390625 59419.6015625 266.1864318847656 44661.73046875 273.21734619140625 63255.23046875 274.7023620605469 15872.9072265625 278.1536865234375 17758.01171875 283.2128601074219 113761.3125 284.1964111328125 19755.837890625 301.2237548828125 228652.125 345.18487548828125 11595.412109375 352.2344665527344 25833.58203125 356.26324462890625 10759.01171875 370.24481201171875 32998.31640625 386.22210693359375 30023.96484375 386.248046875 41931.27734375 386.2664794921875 15219.4970703125 387.2059326171875 39690.921875 387.2305908203125 16435.078125 404.2327575683594 2143826.25 404.258544921875 229614.578125 404.2770690917969 234646.84375 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEK PEPMASS=388.207672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[4 Conflicting Annotations, See Library] N-Octanoyl-Asn-Glu (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H29N3O7/c1-2-3-4-5-6-7-14(22)19-12(10-13(18)21)16(25)20-11(17(26)27)8-9-15(23)24/h11-12H,2-10H2,1H3,(H2,18,21)(H,19,22)(H,20,25)(H,23,24)(H,26,27)/t11-,12-/m0/s1 INCHIAUX=ZAFDEKBASPGSRU-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEK USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEK SCANS=692 ADDUCT=[M+H]+ EXACTMASS=387.20055 FORMULA=C17H29N3O7 SPLASH=splash10-0040-9723000000-69c82f4b1d23dc8a61cc MS2_EXPLAINED_INTENSITY=0.8016 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 52.61341857910156 20584.986328125 54.39244842529297 19203.724609375 55.05432891845703 40769.2734375 56.049522399902344 138339.578125 56.70683670043945 18770.501953125 57.0699348449707 1238376.75 58.073272705078125 39603.12890625 59.0491828918457 24926.19921875 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FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Cys-His (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O4S/c1-2-3-4-5-6-7-15(22)20-14(10-26)16(23)21-13(17(24)25)8-12-9-18-11-19-12/h9,11,13-14,26H,2-8,10H2,1H3,(H,18,19)(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=MPXHTRMCXDJWMI-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEM USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEM SCANS=733 ADDUCT=[M+H]+ EXACTMASS=384.18313 FORMULA=C17H28N4O4S SPLASH=splash10-03di-3911000000-020668aac2a92f1ccbc5 MS2_EXPLAINED_INTENSITY=0.8874 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 55.38015365600586 5425.00341796875 56.049625396728516 27366.568359375 57.069950103759766 234997.265625 58.073299407958984 8902.2470703125 58.99509048461914 76879.3515625 59.319393157958984 5230.85107421875 64.6995849609375 5430.45556640625 67.05427551269531 19163.169921875 68.04949188232422 18347.095703125 70.06517791748047 56169.0078125 71.06857299804688 16179.9501953125 74.06010437011719 19835.814453125 75.06340026855469 11281.5078125 76.02159118652344 604956.4375 81.04478454589844 33430.1640625 82.0525894165039 29153.044921875 83.06041717529297 310124.71875 84.04446411132812 30023.978515625 84.08080291748047 148972.171875 86.00586700439453 10228.8310546875 86.0964584350586 74301.7578125 92.45667266845703 5845.65283203125 93.0447769165039 225748.796875 94.04811096191406 8875.6875 95.05845642089844 8240.193359375 95.06043243408203 234835.796875 108.05562591552734 13609.673828125 109.10138702392578 11757.3564453125 110.06483459472656 7467.310546875 110.06627655029297 10957.341796875 110.0712661743164 3559876.75 110.07630157470703 11867.3037109375 111.0553970336914 15217.0634765625 111.06843566894531 19705.318359375 111.07476043701172 83827.28125 112.07157897949219 7175.82421875 112.07807922363281 12495.037109375 112.0870590209961 16428.79296875 114.55682373046875 4802.9541015625 115.08659362792969 7039.2578125 121.5965805053711 5158.3544921875 125.01699829101562 29483.40234375 127.0325927734375 17179.2109375 127.11181640625 19077.494140625 129.10240173339844 86300.703125 130.00634765625 5730.375 130.05020141601562 8657.33984375 130.08644104003906 11659.2841796875 134.07135009765625 9762.328125 135.0791778564453 6199.31591796875 138.0663604736328 13738.076171875 140.60830688476562 5505.7197265625 147.11293029785156 17139.53515625 156.06845092773438 10028.5830078125 156.07684326171875 1909382.625 157.08023071289062 28942.77734375 157.7955322265625 6128.3125 158.08102416992188 18638.24609375 158.0843048095703 8229.591796875 166.0610809326172 21829.748046875 168.05909729003906 60600.57421875 179.09291076660156 15913.626953125 180.05886840820312 9139.578125 191.06900024414062 13732.03515625 195.1492919921875 15502.8671875 196.0540313720703 43812.546875 202.12612915039062 21071.90625 207.08767700195312 12022.125 209.45242309570312 5717.306640625 213.08062744140625 45066.8046875 224.04913330078125 29143.73828125 224.69044494628906 6118.15966796875 225.09817504882812 5606.025390625 228.87814331054688 5136.96044921875 229.49679565429688 6330.9765625 230.12098693847656 31662.57421875 236.17591857910156 326571.125 237.1792449951172 13949.3173828125 238.18287658691406 5506.529296875 241.07546997070312 94067.90625 241.08267211914062 4520.74853515625 242.05966186523438 10937.080078125 255.2069091796875 21314.568359375 259.0861511230469 251918.96875 264.1708984375 357272.0 264.1800842285156 10062.86328125 265.17437744140625 10080.6611328125 266.1773681640625 13997.359375 274.98211669921875 6456.7763671875 282.18157958984375 11366.1962890625 289.2026062011719 11146.046875 333.1923828125 13877.3115234375 339.1845703125 10874.34375 351.2031555175781 10286.1025390625 367.179931640625 126732.71875 367.2239990234375 19993.21875 385.1905822753906 808285.0625 385.23443603515625 25711.16796875 385.26470947265625 68991.5234375 386.3015441894531 27594.2109375 395.85882568359375 6310.3681640625 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEN PEPMASS=402.259609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Glu-Lys (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H35N3O6/c1-2-3-4-5-6-10-16(23)21-14(11-12-17(24)25)18(26)22-15(19(27)28)9-7-8-13-20/h14-15H,2-13,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=FGIRLYNIGLKATC-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEN USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEN SCANS=656 ADDUCT=[M+H]+ EXACTMASS=401.25259 FORMULA=C19H35N3O6 SPLASH=splash10-0f89-9810100000-980fcecf8640782c2500 MS2_EXPLAINED_INTENSITY=0.6392 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.0495491027832 173016.078125 57.052772521972656 15262.6591796875 57.069950103759766 338904.53125 58.073280334472656 60421.3984375 59.31593322753906 11893.0830078125 60.055667877197266 38059.625 61.010677337646484 32455.68359375 64.84905242919922 11166.3046875 67.05421447753906 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Glu-Phe (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. 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Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C22H33N3O6/c1-2-3-4-5-6-7-20(28)24-17(12-13-19(23)27)21(29)25-18(22(30)31)14-15-8-10-16(26)11-9-15/h8-11,17-18,26H,2-7,12-14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=QDHBMJAFBPDIKO-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXET USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXET SCANS=668 ADDUCT=[M+H]+ EXACTMASS=435.23694 FORMULA=C22H33N3O6 SPLASH=splash10-0040-5910100000-792f98593534bb4ec88b MS2_EXPLAINED_INTENSITY=0.903 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.02838134765625 30857.208984375 56.04954147338867 116395.984375 57.069942474365234 334345.34375 66.20748138427734 27438.388671875 67.05430603027344 147515.484375 67.17253875732422 29391.255859375 68.92656707763672 28325.041015625 69.06997680664062 79206.25 70.06522369384766 46024.93359375 78.73843383789062 34646.11328125 80.41632080078125 32351.990234375 83.06037902832031 136408.015625 84.04441833496094 683113.875 84.08080291748047 6764421.5 84.08399963378906 32770.31640625 85.43904876708984 28544.70703125 87.27536010742188 27498.04296875 88.19842529296875 32517.79296875 90.48997497558594 31991.671875 91.05427551269531 951430.4375 98.09649658203125 39432.9765625 101.07095336914062 98153.28125 101.10737609863281 130686.4375 107.04925537109375 78218.7265625 107.93186950683594 43024.8203125 108.8238754272461 36985.484375 109.10123443603516 56989.92578125 111.09174346923828 107482.8359375 112.07572174072266 104324.8515625 118.06531524658203 56638.91796875 119.04652404785156 44860.40234375 119.04927825927734 926405.4375 126.12748718261719 45057.37890625 127.11182403564453 50404.0546875 129.10235595703125 5510705.5 129.1051483154297 42056.796875 130.04998779296875 541111.0625 130.08636474609375 856079.25 131.06321716308594 29151.27734375 136.0758056640625 4839794.0 136.07858276367188 37396.75390625 138.61318969726562 29176.583984375 144.1383056640625 199610.765625 147.0441436767578 50988.0078125 147.07655334472656 859759.5625 147.11293029785156 1540091.0 162.8228759765625 30830.26171875 165.05450439453125 47183.6796875 176.8475799560547 28988.310546875 182.0812225341797 67208.4453125 186.53370666503906 34493.81640625 193.00631713867188 33478.84765625 223.0084228515625 27805.12109375 231.1187744140625 30933.439453125 237.19622802734375 385226.875 255.170654296875 153880.484375 255.20689392089844 1450212.75 262.18035888671875 377725.4375 273.2174377441406 127485.140625 290.17584228515625 173181.953125 301.473388671875 34838.88671875 310.17669677734375 152871.65625 330.2388610839844 106449.3671875 418.2703552246094 131637.359375 419.25506591796875 42992.12109375 436.260986328125 59245.73046875 436.28082275390625 1994564.875 436.3006896972656 41947.53125 460.17156982421875 29739.830078125 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEU PEPMASS=358.244682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=N-Octanoyl-Gly-Arg (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. 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31699.5625 234.14501953125 42233.32421875 237.19642639160156 63653.18359375 240.19583129882812 42610.84765625 241.1548614501953 11150.7568359375 241.1990966796875 12937.171875 245.91793823242188 5411.79345703125 255.17054748535156 9647.55078125 255.20693969726562 244240.90625 260.1448974609375 6165.51220703125 265.1070251464844 5736.9794921875 271.8939514160156 5948.23291015625 273.2174377441406 27436.6484375 324.2284851074219 39467.71875 325.175537109375 10845.12109375 342.2030029296875 37785.171875 342.2384338378906 168747.046875 343.22265625 13089.8447265625 355.291748046875 6914.232421875 360.1888732910156 13207.8984375 360.2033996582031 127381.5859375 360.2496337890625 570517.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEV PEPMASS=369.21303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-His-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-13(8-12-9-18-11-19-12)16(24)21-14(10-22)17(25)26/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PEZNXQIGIBLDLV-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEV USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEV SCANS=715 ADDUCT=[M+H]+ EXACTMASS=368.20597 FORMULA=C17H28N4O5 SPLASH=splash10-03di-2911000000-c854e699336943c98495 MS2_EXPLAINED_INTENSITY=0.9065 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 56.049560546875 26761.615234375 57.0699462890625 420272.375 60.044464111328125 715021.5 64.85822296142578 15044.849609375 66.02144622802734 14396.33203125 67.05426025390625 47238.67578125 68.049560546875 22776.0859375 70.0651626586914 145278.40625 71.68485260009766 14173.451171875 73.98108673095703 13054.037109375 74.45877838134766 16585.080078125 78.46417236328125 15330.8251953125 80.5740737915039 14728.46484375 81.04474639892578 92245.515625 82.0525131225586 67312.15625 83.06041717529297 554537.75 83.0619888305664 17748.623046875 83.20655822753906 12712.740234375 84.08088684082031 24642.888671875 85.39527893066406 14479.4072265625 90.50988006591797 15196.8525390625 93.04478454589844 408356.53125 93.04646301269531 8924.6943359375 95.0604476928711 466616.4375 97.19828796386719 14875.8828125 99.03395080566406 13169.884765625 99.05538177490234 21790.853515625 107.06031036376953 19667.05078125 108.0556869506836 32452.005859375 109.10124969482422 47889.6015625 109.83586120605469 14849.8154296875 110.07133483886719 6406186.0 110.07624816894531 31683.935546875 111.05538940429688 63895.328125 118.91670989990234 12972.9306640625 121.02839660644531 13385.0224609375 122.07135009765625 69946.1328125 124.0871353149414 15657.626953125 127.11189270019531 28282.701171875 133.04812622070312 13963.1025390625 134.0713348388672 72734.7265625 136.08697509765625 44527.12109375 138.06639099121094 43893.48828125 150.06640625 23794.064453125 151.9033966064453 13651.0830078125 152.08206176757812 93069.8671875 152.14341735839844 20542.65234375 152.7554931640625 13715.6220703125 156.0768585205078 2849000.75 162.06625366210938 28427.541015625 163.09786987304688 55269.98046875 166.06118774414062 31046.19921875 167.0928192138672 54790.5078125 168.13824462890625 17814.380859375 179.09274291992188 112210.46875 180.07699584960938 15913.873046875 183.14920043945312 30244.263671875 186.1490020751953 24612.943359375 189.9915313720703 13430.162109375 194.2084197998047 14190.451171875 195.08790588378906 21270.322265625 195.1487274169922 17369.916015625 196.07188415527344 28409.53125 196.16995239257812 27936.076171875 197.1033477783203 50986.95703125 198.56716918945312 13949.095703125 205.92526245117188 15804.9619140625 207.087890625 61039.80859375 208.07174682617188 59306.65234375 214.1439666748047 51366.9921875 218.77175903320312 16345.1396484375 220.18141174316406 21032.875 223.41346740722656 14165.8857421875 225.0985107421875 321305.59375 236.17593383789062 523058.375 243.1090850830078 262349.6875 246.46994018554688 14036.59765625 256.2887878417969 13371.6865234375 264.1617431640625 22157.92578125 264.1709289550781 663286.4375 270.07855224609375 12753.576171875 282.1814880371094 37398.44140625 282.9819030761719 13508.0576171875 298.6349182128906 18089.806640625 321.1921691894531 91958.40625 333.19232177734375 117121.5078125 339.8294677734375 15697.814453125 351.202880859375 542479.8125 362.42376708984375 16055.728515625 369.2134704589844 1208976.875 370.2700500488281 24225.326171875 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEW PEPMASS=370.269775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Pro (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H35N3O4/c1-2-3-4-5-6-12-17(23)21-15(10-7-8-13-20)18(24)22-14-9-11-16(22)19(25)26/h15-16H,2-14,20H2,1H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=JBMZQANHRSXQJI-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEW USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEW SCANS=730 ADDUCT=[M+H]+ EXACTMASS=369.26276 FORMULA=C19H35N3O4 SPLASH=splash10-00di-9423000000-a288ff4ea68349b9e48f MS2_EXPLAINED_INTENSITY=0.7666 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.894081115722656 9291.2080078125 54.60136032104492 7727.50732421875 57.06993865966797 291773.6875 57.9110221862793 8638.4833984375 58.0732307434082 18503.185546875 60.044471740722656 110038.6484375 61.04776382446289 12210.125 61.25292205810547 9483.4970703125 63.18054962158203 7856.3251953125 67.05425262451172 27271.990234375 68.04951477050781 20431.658203125 70.02873229980469 29431.83984375 70.04961395263672 14997.8857421875 70.06226348876953 16504.83984375 70.06511688232422 5564533.0 70.06771087646484 14205.48046875 70.06844329833984 10491.3193359375 70.08020782470703 9499.4130859375 71.06848907470703 11019.5703125 82.06510925292969 10382.716796875 83.0604019165039 97035.3515625 83.34024047851562 8861.806640625 84.04443359375 53763.6796875 84.06370544433594 27074.97265625 84.080810546875 491410.4375 86.096435546875 10253.55078125 87.0552978515625 9431.939453125 88.03934478759766 13374.9521484375 93.04475402832031 40720.265625 94.04808044433594 18571.6484375 95.06038665771484 49825.22265625 96.06377410888672 25040.6875 98.09650421142578 54588.81640625 101.10742950439453 50797.65234375 108.32144927978516 8079.8115234375 109.10125732421875 27507.189453125 110.06876373291016 10526.59375 110.07138061523438 893918.5625 111.06845092773438 55689.85546875 111.07056427001953 7051.857421875 111.07473754882812 344697.1875 115.9888687133789 8538.3046875 118.71076965332031 8674.6064453125 119.08040618896484 8126.6923828125 124.08688354492188 8441.3310546875 125.071044921875 9679.984375 127.11190032958984 77079.0703125 129.1023712158203 97025.4140625 130.0499725341797 30191.603515625 130.0863800048828 57845.9296875 136.03939819335938 16028.7490234375 137.6709747314453 8860.0947265625 147.0765380859375 15002.9267578125 147.1129608154297 46331.87109375 156.0768585205078 317156.71875 157.0739288330078 18710.796875 157.0801544189453 154491.296875 174.1258087158203 7867.21240234375 179.90264892578125 9562.43359375 180.09617614746094 13089.4345703125 181.1088104248047 10609.52734375 196.1697235107422 1119166.25 210.18551635742188 11983.345703125 224.1646728515625 1047783.125 225.0985565185547 24734.44140625 226.10179138183594 32900.98828125 226.15512084960938 32348.23828125 236.17576599121094 24581.646484375 237.1792755126953 72664.2421875 241.15478515625 10919.4794921875 243.10914611816406 30240.318359375 244.1124267578125 20789.9453125 244.1292266845703 48727.29296875 244.1656494140625 82605.7734375 257.6239929199219 9016.0927734375 264.1707458496094 37554.2421875 265.1744079589844 98261.234375 273.21722412109375 27583.466796875 277.67449951171875 9277.02734375 325.1763916015625 28814.388671875 352.2065734863281 92857.1953125 352.2598571777344 18438.83984375 370.216796875 168896.765625 370.23370361328125 64132.1875 370.24627685546875 11406.9326171875 370.27020263671875 2032462.25 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEX PEPMASS=360.249176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Lys-Ser (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-13(9-7-8-11-18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FPMQAWNLZMLMOE-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEX USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEX SCANS=700 ADDUCT=[M+H]+ EXACTMASS=359.24202 FORMULA=C17H33N3O5 SPLASH=splash10-01si-8923000000-24f985400a2ca6162f7b MS2_EXPLAINED_INTENSITY=0.8721 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 50.793670654296875 19120.84765625 50.91677474975586 16662.189453125 51.32662582397461 17179.734375 55.05432891845703 20166.08984375 56.0495491027832 96590.171875 57.0699577331543 551661.1875 59.60982131958008 18623.380859375 60.044471740722656 969529.1875 60.055755615234375 19252.6953125 65.31917572021484 22734.125 67.05430603027344 69272.890625 69.06990814208984 36773.22265625 70.02881622314453 51152.0859375 70.0652084350586 111267.6171875 71.0492172241211 25005.93359375 71.06853485107422 32685.734375 74.06004333496094 139061.609375 82.06513214111328 24336.84765625 83.06039428710938 56152.515625 84.04442596435547 328703.40625 84.08081817626953 4740742.0 84.08411407470703 23453.22265625 85.06486511230469 51239.77734375 87.05534362792969 233956.546875 88.03929138183594 34511.92578125 97.17589569091797 17529.55859375 99.25192260742188 18492.29296875 101.07102966308594 49739.85546875 101.10745239257812 108991.0390625 102.05500030517578 46573.8671875 102.09150695800781 40995.1171875 109.10127258300781 73029.9375 111.09174346923828 50836.02734375 112.07577514648438 57362.671875 112.08694458007812 27203.025390625 112.51905059814453 24948.01953125 115.08680725097656 23547.939453125 116.03440856933594 30261.12890625 126.0551986694336 19799.970703125 126.1278076171875 45716.83203125 127.11189270019531 107940.2578125 128.07077026367188 25067.01953125 129.10238647460938 3951395.75 129.2666015625 17716.30859375 129.4148712158203 16882.0234375 129.65771484375 23338.783203125 130.04998779296875 330824.0625 130.0606231689453 18759.25 130.08639526367188 673730.25 132.02101135253906 17410.623046875 133.0608367919922 112202.0390625 138.66757202148438 17009.017578125 139.17330932617188 17748.5546875 144.1384735107422 133213.71875 147.07652282714844 444848.9375 147.11294555664062 947273.6875 153.1021728515625 30824.720703125 162.638916015625 17797.419921875 168.13844299316406 45141.3984375 171.11285400390625 22476.412109375 186.14903259277344 67924.578125 196.1334228515625 47292.921875 196.33982849121094 19194.845703125 199.07144165039062 21939.201171875 199.10787963867188 69699.0390625 210.18544006347656 76781.109375 213.16001892089844 26500.36328125 214.14404296875 165060.078125 216.1343994140625 63988.953125 217.0820770263672 46064.89453125 217.11891174316406 21012.658203125 228.1596221923828 26476.03125 234.14515686035156 151317.796875 237.1963348388672 216051.015625 241.1550750732422 71999.375 253.84019470214844 22174.80859375 255.17068481445312 87526.6171875 255.20700073242188 847183.25 255.2156982421875 30571.10546875 265.6588439941406 18605.724609375 273.2174987792969 95745.5859375 297.1810302734375 22611.283203125 318.02508544921875 17948.123046875 324.2285461425781 114808.5234375 325.175537109375 60141.0078125 342.2030334472656 141210.09375 342.23876953125 271159.40625 343.1861267089844 19428.07421875 343.2229309082031 28779.736328125 348.2035827636719 19092.591796875 360.19036865234375 19858.58203125 360.20404052734375 65736.578125 360.2496643066406 2066972.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000EXEY PEPMASS=359.199738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=HCD COLLISION_ENERGY=48.3333 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=Excl_C8_0_dipept3+.mzML SEQ=*..* IONMODE=Positive ORGANISM=N-ACYL-DIPEPTIDES NAME=[2 Conflicting Annotations, See Library] N-Octanoyl-Met-Thr (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Shawn R. Campagna DATACOLLECTOR=Imanche Joshua Moses SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H32N2O5S/c1-4-5-6-7-8-9-14(21)18-13(10-11-25-3)16(22)19-15(12(2)20)17(23)24/h12-13,15,20H,4-11H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=GODMLFCEZRKBCU-IPYPFGDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=1 SPECTRUMID=GNPS2LIB0000000EXEY USI=mzspec:GNPS:N-ACYL-DIPEPTIDES:accession:GNPS2LIB0000000EXEY SCANS=932 ADDUCT=[M-H2O+H]+ EXACTMASS=376.20319 FORMULA=C17H32N2O5S SPLASH=splash10-0a4i-9517000000-7b36f1f06d518810af9a MS2_EXPLAINED_INTENSITY=0.6453 ANALYZER=Orbitrap INSTRUMENT_VENDOR=Thermo INSTRUMENT_MODEL=Orbitrap Exploris 120 IONIZATION=ESI CHROMATOGRAPHY=N/A 51.59086990356445 2920.853271484375 55.05433654785156 11884.80078125 55.599857330322266 3096.703369140625 56.04954147338867 116437.4609375 57.03356170654297 33369.859375 57.069942474365234 160892.75 58.065189361572266 81766.4765625 58.07326126098633 11675.6318359375 59.04917907714844 4937.83935546875 60.0444221496582 3450.65576171875 60.055686950683594 6539.38818359375 61.01069641113281 82007.5 63.19057846069336 3605.4697265625 67.0542984008789 20557.525390625 68.04954528808594 7238.20166015625 69.06991577148438 14885.9765625 70.06517791748047 157578.21875 71.04918670654297 16482.17578125 71.06220245361328 4627.82080078125 71.06853485107422 39838.2109375 72.06817626953125 6733.83203125 72.0808334350586 44785.43359375 73.05879974365234 3109.209228515625 73.08412170410156 4618.19482421875 74.02368927001953 3424.352783203125 74.0600814819336 112367.0234375 75.02628326416016 7316.16259765625 75.04405975341797 21010.060546875 80.04932403564453 3324.418701171875 82.06513977050781 8208.3740234375 83.06040954589844 8685.25390625 84.04441833496094 170628.078125 84.08081817626953 22575.849609375 85.0760726928711 4972.6044921875 86.06002807617188 3583.341064453125 86.09646606445312 141446.828125 87.02626037597656 7560.6728515625 87.05532836914062 9782.15625 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